 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  0.000  0.000  0.250-   6 1.08   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 1.08
   7  0.000  0.000  0.564-   2 1.08
   8  0.000  0.000  0.814-   3 1.08
   9  0.000  0.000  0.182-   1 1.14
  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) 
   0.00000000  0.00000000  0.24989998
   0.00000000  0.00000000  0.49989998
   0.00000000  0.00000000  0.74989998
   0.00000000  0.00000000  0.99989998
   0.00000000  0.00000000  0.06378038
   0.00000000  0.00000000  0.31378038
   0.00000000  0.00000000  0.56378038
   0.00000000  0.00000000  0.81378038
   0.00029030  0.00000000  0.18246947
   0.00000000  0.00000000  0.43217917
   0.00000000  0.00000000  0.68217917
   0.00000000  0.00000000  0.93217917
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  4.23063186
   0.00000000  0.00000000  8.46295700
   0.00000000  0.00000000 12.69528214
   0.00000000  0.00000000 16.92760729
   0.00000000  0.00000000  1.07975716
   0.00000000  0.00000000  5.31208230
   0.00000000  0.00000000  9.54440744
   0.00000000  0.00000000 13.77673259
   0.00870901  0.00000000  3.08908049
   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  :        168.47          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    2.4747: real time    2.4894
 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    0.0016: real time    0.0016


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


    POTLOK:  cpu time    8.3802: real time    8.4006
    SETDIJ:  cpu time    0.0009: real time    0.0010
    TRIAL :  cpu time   67.1301: real time   67.2982
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9683: real time    0.9706
    --------------------------------------------
      LOOP:  cpu time   76.5418: real time   76.7333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9454598E+02  (-0.7437001E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2005140 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.66239674
  -exchange      EXHF   =        88.43320678
  -V(xc)+E(xc)   XCENC  =       114.25477718
  PAW double counting   =      3789.65549811    -3799.17479882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.16810892
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.54597626 eV

  energy without entropy =      -94.54597626  energy(sigma->0) =      -94.54597626
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4076: real time    8.4316
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   67.0155: real time   67.4052
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9691: real time    0.9714
    --------------------------------------------
      LOOP:  cpu time   76.3971: real time   76.8132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5188073E-01  (-0.3064528E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1983538 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3575.33600267
  -exchange      EXHF   =        88.43926174
  -V(xc)+E(xc)   XCENC  =       114.19738442
  PAW double counting   =      3764.73285713    -3774.23493858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.51226518
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.59785698 eV

  energy without entropy =      -94.59785698  energy(sigma->0) =      -94.59785698
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3643: real time    8.3930
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.0365: real time   67.3911
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9678: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   76.3743: real time   76.7599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2052993E-01  (-0.1215875E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2004275 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3575.08725907
  -exchange      EXHF   =        88.47032774
  -V(xc)+E(xc)   XCENC  =       114.18635966
  PAW double counting   =      3743.71502934    -3753.21133028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.80736046
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.61838692 eV

  energy without entropy =      -94.61838692  energy(sigma->0) =      -94.61838692
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3560: real time    8.3764
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.9392: real time   67.1639
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9689: real time    0.9712
    --------------------------------------------
      LOOP:  cpu time   76.2704: real time   76.5178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8402933E-02  (-0.4781180E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2031672 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.00303968
  -exchange      EXHF   =        88.51718882
  -V(xc)+E(xc)   XCENC  =       114.22581456
  PAW double counting   =      3731.25574500    -3740.76023817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.97810653
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.62678985 eV

  energy without entropy =      -94.62678985  energy(sigma->0) =      -94.62678985
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3623: real time    8.3826
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.9228: real time   67.2973
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9678: real time    0.9702
    --------------------------------------------
      LOOP:  cpu time   76.2592: real time   76.6564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3231035E-02  (-0.1913529E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2050644 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.48393148
  -exchange      EXHF   =        88.53777558
  -V(xc)+E(xc)   XCENC  =       114.24585593
  PAW double counting   =      3725.37370204    -3734.88580893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.53346018
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63002088 eV

  energy without entropy =      -94.63002088  energy(sigma->0) =      -94.63002088
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3529: real time    8.3822
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.9686: real time   67.3232
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9737: real time    0.9760
    --------------------------------------------
      LOOP:  cpu time   76.3010: real time   76.6874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1270152E-02  (-0.6687375E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2060572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.41947342
  -exchange      EXHF   =        88.53670662
  -V(xc)+E(xc)   XCENC  =       114.24207175
  PAW double counting   =      3724.28389885    -3733.79944208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.59089890
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63129104 eV

  energy without entropy =      -94.63129104  energy(sigma->0) =      -94.63129104
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3687: real time    8.3896
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   67.3710: real time   67.5492
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9678: real time    0.9702
    --------------------------------------------
      LOOP:  cpu time   76.7118: real time   76.9132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4315213E-03  (-0.2387631E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2066457 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.30514959
  -exchange      EXHF   =        88.53399962
  -V(xc)+E(xc)   XCENC  =       114.23791597
  PAW double counting   =      3726.09414742    -3735.61103250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.69744963
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63172256 eV

  energy without entropy =      -94.63172256  energy(sigma->0) =      -94.63172256
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3646: real time    8.3852
    SETDIJ:  cpu time    0.0013: real time    0.0014
    TRIAL :  cpu time   67.0871: real time   67.3079
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9689: real time    0.9713
    --------------------------------------------
      LOOP:  cpu time   76.4248: real time   76.6686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1558503E-03  (-0.8272414E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2070357 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.31292970
  -exchange      EXHF   =        88.53530263
  -V(xc)+E(xc)   XCENC  =       114.23875176
  PAW double counting   =      3728.56002645    -3738.07798254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.69089317
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63187841 eV

  energy without entropy =      -94.63187841  energy(sigma->0) =      -94.63187841
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2717: real time    8.4375
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   67.0335: real time   67.3983
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9687: real time    0.9711
    --------------------------------------------
      LOOP:  cpu time   76.2784: real time   76.8114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4882997E-04  (-0.3116326E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2072538 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.35160773
  -exchange      EXHF   =        88.53710448
  -V(xc)+E(xc)   XCENC  =       114.24041343
  PAW double counting   =      3730.40228807    -3739.92115013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.65482151
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63192724 eV

  energy without entropy =      -94.63192724  energy(sigma->0) =      -94.63192724
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3665: real time    8.3870
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   67.0573: real time   67.2238
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9678: real time    0.9702
    --------------------------------------------
      LOOP:  cpu time   76.3987: real time   76.5881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2015969E-04  (-0.1204412E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073505 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.35731832
  -exchange      EXHF   =        88.53735522
  -V(xc)+E(xc)   XCENC  =       114.24082745
  PAW double counting   =      3731.52080404    -3741.04016845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.64929350
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63194740 eV

  energy without entropy =      -94.63194740  energy(sigma->0) =      -94.63194740
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3659: real time    8.3864
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   67.0281: real time   67.2430
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9679: real time    0.9703
    --------------------------------------------
      LOOP:  cpu time   76.3672: real time   76.6051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6504618E-05  (-0.4911056E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073931 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33937141
  -exchange      EXHF   =        88.53668464
  -V(xc)+E(xc)   XCENC  =       114.23993224
  PAW double counting   =      3732.10919901    -3741.62876455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66548000
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195390 eV

  energy without entropy =      -94.63195390  energy(sigma->0) =      -94.63195390
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3526: real time    8.3811
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   67.0331: real time   67.5528
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9686: real time    0.9711
    --------------------------------------------
      LOOP:  cpu time   76.3587: real time   76.9093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3364377E-05  (-0.2203193E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073957 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33898855
  -exchange      EXHF   =        88.53657691
  -V(xc)+E(xc)   XCENC  =       114.23990809
  PAW double counting   =      3732.45925250    -3741.97891843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66563394
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195727 eV

  energy without entropy =      -94.63195727  energy(sigma->0) =      -94.63195727
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3619: real time    8.3823
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   67.0916: real time   67.2584
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9677: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   76.4265: real time   76.6160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9506543E-06  (-0.1160640E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073847 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34063928
  -exchange      EXHF   =        88.53659660
  -V(xc)+E(xc)   XCENC  =       114.24001205
  PAW double counting   =      3732.64015719    -3742.15983105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66409989
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195822 eV

  energy without entropy =      -94.63195822  energy(sigma->0) =      -94.63195822
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3650: real time    8.3854
    SETDIJ:  cpu time    0.0026: real time    0.0027
    TRIAL :  cpu time   67.2595: real time   67.4597
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9695
    --------------------------------------------
      LOOP:  cpu time   76.5966: real time   76.8196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3466007E-06  (-0.7684093E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073781 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33977903
  -exchange      EXHF   =        88.53656749
  -V(xc)+E(xc)   XCENC  =       114.23990647
  PAW double counting   =      3732.69670106    -3742.21634122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485950
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195856 eV

  energy without entropy =      -94.63195856  energy(sigma->0) =      -94.63195856
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3507: real time    8.3796
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.9884: real time   67.3743
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9695: real time    0.9719
    --------------------------------------------
      LOOP:  cpu time   76.3140: real time   76.7310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1326616E-06  (-0.5481903E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073713 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34100293
  -exchange      EXHF   =        88.53660140
  -V(xc)+E(xc)   XCENC  =       114.24002937
  PAW double counting   =      3732.68640851    -3742.20602608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66381486
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195843 eV

  energy without entropy =      -94.63195843  energy(sigma->0) =      -94.63195843
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3657: real time    8.3861
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   67.1416: real time   67.4774
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9693: real time    0.9717
    --------------------------------------------
      LOOP:  cpu time   76.4809: real time   76.8394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3480536E-06  (-0.4949625E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073681 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33942136
  -exchange      EXHF   =        88.53655053
  -V(xc)+E(xc)   XCENC  =       114.23990081
  PAW double counting   =      3732.64833164    -3742.16792907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66523748
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195878 eV

  energy without entropy =      -94.63195878  energy(sigma->0) =      -94.63195878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3679: real time    8.3885
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   67.1122: real time   67.3030
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9681: real time    0.9706
    --------------------------------------------
      LOOP:  cpu time   76.4532: real time   76.6671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1131389E-06  (-0.5343350E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073643 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34002670
  -exchange      EXHF   =        88.53656765
  -V(xc)+E(xc)   XCENC  =       114.23997924
  PAW double counting   =      3732.61651828    -3742.13610686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66473665
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195889 eV

  energy without entropy =      -94.63195889  energy(sigma->0) =      -94.63195889
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3613: real time    8.3901
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   66.9303: real time   67.3076
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9685: real time    0.9709
    --------------------------------------------
      LOOP:  cpu time   76.2649: real time   76.6733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1469257E-06  (-0.4892332E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073630 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33930609
  -exchange      EXHF   =        88.53654617
  -V(xc)+E(xc)   XCENC  =       114.23989392
  PAW double counting   =      3732.59377483    -3742.11335292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66536081
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195874 eV

  energy without entropy =      -94.63195874  energy(sigma->0) =      -94.63195874
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3691: real time    8.3993
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8541: real time   67.1851
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   76.1955: real time   76.5591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1722651E-06  (-0.4331597E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073615 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34024604
  -exchange      EXHF   =        88.53657462
  -V(xc)+E(xc)   XCENC  =       114.23998412
  PAW double counting   =      3732.58230029    -3742.10187456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66454316
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195857 eV

  energy without entropy =      -94.63195857  energy(sigma->0) =      -94.63195857
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4106: real time    8.4314
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   67.0699: real time   67.2585
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9690: real time    0.9714
    --------------------------------------------
      LOOP:  cpu time   76.4543: real time   76.6661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3148493E-06  (-0.4671776E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073607 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33967529
  -exchange      EXHF   =        88.53655824
  -V(xc)+E(xc)   XCENC  =       114.23994162
  PAW double counting   =      3732.57431954    -3742.09388874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66506041
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195889 eV

  energy without entropy =      -94.63195889  energy(sigma->0) =      -94.63195889
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3629: real time    8.3915
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8752: real time   67.2491
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9689: real time    0.9712
    --------------------------------------------
      LOOP:  cpu time   76.2105: real time   76.6154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7191570E-06  (-0.4500637E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073609 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33956916
  -exchange      EXHF   =        88.53655475
  -V(xc)+E(xc)   XCENC  =       114.23991248
  PAW double counting   =      3732.57057171    -3742.09013873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66513537
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195817 eV

  energy without entropy =      -94.63195817  energy(sigma->0) =      -94.63195817
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3704: real time    8.3994
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.9485: real time   67.2723
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9684: real time    0.9709
    --------------------------------------------
      LOOP:  cpu time   76.2911: real time   76.6464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4569979E-06  (-0.3900063E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073607 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34019689
  -exchange      EXHF   =        88.53657356
  -V(xc)+E(xc)   XCENC  =       114.23998453
  PAW double counting   =      3732.56957159    -3742.08913974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66459783
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195863 eV

  energy without entropy =      -94.63195863  energy(sigma->0) =      -94.63195863
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3711: real time    8.3913
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   67.0798: real time   67.2459
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9685: real time    0.9709
    --------------------------------------------
      LOOP:  cpu time   76.4239: real time   76.6127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1587464E-06  (-0.3917056E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073609 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33970589
  -exchange      EXHF   =        88.53655864
  -V(xc)+E(xc)   XCENC  =       114.23990502
  PAW double counting   =      3732.56792199    -3742.08748917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66499521
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195847 eV

  energy without entropy =      -94.63195847  energy(sigma->0) =      -94.63195847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3644: real time    8.3852
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.8878: real time   67.0520
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9686: real time    0.9710
    --------------------------------------------
      LOOP:  cpu time   76.2247: real time   76.4124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3036307E-06  (-0.3720444E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34027246
  -exchange      EXHF   =        88.53657494
  -V(xc)+E(xc)   XCENC  =       114.23999154
  PAW double counting   =      3732.56865624    -3742.08822414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66453103
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195877 eV

  energy without entropy =      -94.63195877  energy(sigma->0) =      -94.63195877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3621: real time    8.3827
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   67.1375: real time   67.3042
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9681: real time    0.9704
    --------------------------------------------
      LOOP:  cpu time   76.4719: real time   76.6615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9993983E-08  (-0.4204817E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073608 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33948858
  -exchange      EXHF   =        88.53655075
  -V(xc)+E(xc)   XCENC  =       114.23990370
  PAW double counting   =      3732.56761803    -3742.08718389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66520495
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195876 eV

  energy without entropy =      -94.63195876  energy(sigma->0) =      -94.63195876
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3684: real time    8.3892
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   67.0773: real time   67.2419
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   76.4186: real time   76.6063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1803824E-06  (-0.4611577E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34012392
  -exchange      EXHF   =        88.53657098
  -V(xc)+E(xc)   XCENC  =       114.23999392
  PAW double counting   =      3732.56827627    -3742.08784388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66467810
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195858 eV

  energy without entropy =      -94.63195858  energy(sigma->0) =      -94.63195858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3663: real time    8.3875
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.0433: real time   67.2086
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9692: real time    0.9717
    --------------------------------------------
      LOOP:  cpu time   76.3852: real time   76.5741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3214250E-06  (-0.4407808E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073606 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33951043
  -exchange      EXHF   =        88.53655326
  -V(xc)+E(xc)   XCENC  =       114.23989346
  PAW double counting   =      3732.56715239    -3742.08671898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66517475
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3731: real time    8.3938
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.9616: real time   67.1287
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9677: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   76.3079: real time   76.4980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3288869E-06  (-0.4207755E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34022905
  -exchange      EXHF   =        88.53657330
  -V(xc)+E(xc)   XCENC  =       114.23999566
  PAW double counting   =      3732.56846042    -3742.08802755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66457752
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195857 eV

  energy without entropy =      -94.63195857  energy(sigma->0) =      -94.63195857
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3678: real time    8.3890
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.0528: real time   67.2194
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9691: real time    0.9714
    --------------------------------------------
      LOOP:  cpu time   76.3961: real time   76.5862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2049028E-06  (-0.4701203E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33956976
  -exchange      EXHF   =        88.53655434
  -V(xc)+E(xc)   XCENC  =       114.23991928
  PAW double counting   =      3732.56718363    -3742.08674966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66514237
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195837 eV

  energy without entropy =      -94.63195837  energy(sigma->0) =      -94.63195837
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3669: real time    8.3876
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.8147: real time   66.9812
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0965: real time    1.0992
    --------------------------------------------
      LOOP:  cpu time   76.2818: real time   76.4715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4947060E-07  (-0.3655477E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073606 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33992015
  -exchange      EXHF   =        88.53656490
  -V(xc)+E(xc)   XCENC  =       114.23992926
  PAW double counting   =      3732.56747885    -3742.08704576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66481157
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195832 eV

  energy without entropy =      -94.63195832  energy(sigma->0) =      -94.63195832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3611: real time    8.3817
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   67.1953: real time   67.3620
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9686: real time    0.9710
    --------------------------------------------
      LOOP:  cpu time   76.5297: real time   76.7196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3705295E-06  (-0.3209909E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34024227
  -exchange      EXHF   =        88.53657364
  -V(xc)+E(xc)   XCENC  =       114.23999448
  PAW double counting   =      3732.56800852    -3742.08757563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66456359
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195869 eV

  energy without entropy =      -94.63195869  energy(sigma->0) =      -94.63195869
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3670: real time    8.3870
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   67.0546: real time   67.2199
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0083: real time    1.0107
    --------------------------------------------
      LOOP:  cpu time   76.4328: real time   76.6206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1617486E-06  (-0.3040942E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33960092
  -exchange      EXHF   =        88.53655537
  -V(xc)+E(xc)   XCENC  =       114.23990137
  PAW double counting   =      3732.56680746    -3742.08637361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66509435
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195853 eV

  energy without entropy =      -94.63195853  energy(sigma->0) =      -94.63195853
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3573: real time    8.3776
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.8351: real time   67.0474
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.1637: real time   76.3988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1695275E-06  (-0.2857376E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073607 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34000260
  -exchange      EXHF   =        88.53656696
  -V(xc)+E(xc)   XCENC  =       114.23996876
  PAW double counting   =      3732.56761577    -3742.08718217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66477123
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195836 eV

  energy without entropy =      -94.63195836  energy(sigma->0) =      -94.63195836
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3610: real time    8.3822
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   67.0195: real time   67.2068
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9692: real time    0.9720
    --------------------------------------------
      LOOP:  cpu time   76.3547: real time   76.5659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3627620E-06  (-0.3174009E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33999039
  -exchange      EXHF   =        88.53656641
  -V(xc)+E(xc)   XCENC  =       114.23995054
  PAW double counting   =      3732.56723639    -3742.08680345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66476438
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195872 eV

  energy without entropy =      -94.63195872  energy(sigma->0) =      -94.63195872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3665: real time    8.3885
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.9538: real time   67.1438
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9677: real time    0.9704
    --------------------------------------------
      LOOP:  cpu time   76.2934: real time   76.5081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5158563E-07  (-0.3222562E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33970930
  -exchange      EXHF   =        88.53655864
  -V(xc)+E(xc)   XCENC  =       114.23991337
  PAW double counting   =      3732.56699120    -3742.08655706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66500178
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195877 eV

  energy without entropy =      -94.63195877  energy(sigma->0) =      -94.63195877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3649: real time    8.3869
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.8708: real time   67.0529
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9695
    --------------------------------------------
      LOOP:  cpu time   76.2072: real time   76.4138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7712833E-07  (-0.3751455E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34021778
  -exchange      EXHF   =        88.53657254
  -V(xc)+E(xc)   XCENC  =       114.23998663
  PAW double counting   =      3732.56767809    -3742.08724497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66457951
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.8477: real time    8.9369
    SETDIJ:  cpu time    0.0203: real time    0.0206
    TRIAL :  cpu time   68.4082: real time   69.3393
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   78.2457: real time   79.2693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3763444E-06  (-0.3730864E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33967299
  -exchange      EXHF   =        88.53655842
  -V(xc)+E(xc)   XCENC  =       114.23991528
  PAW double counting   =      3732.56661356    -3742.08617975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66503914
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195847 eV

  energy without entropy =      -94.63195847  energy(sigma->0) =      -94.63195847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3573: real time    8.3810
    SETDIJ:  cpu time    0.0524: real time    0.0525
    TRIAL :  cpu time   66.8755: real time   67.0674
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   76.2538: real time   76.4723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3261348E-06  (-0.3336644E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33997675
  -exchange      EXHF   =        88.53656617
  -V(xc)+E(xc)   XCENC  =       114.23996417
  PAW double counting   =      3732.56731443    -3742.08688073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66479224
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195880 eV

  energy without entropy =      -94.63195880  energy(sigma->0) =      -94.63195880
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3580: real time    8.3810
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   67.0259: real time   67.2177
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9677: real time    0.9705
    --------------------------------------------
      LOOP:  cpu time   76.3583: real time   76.5759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5855345E-06  (-0.2994283E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33975859
  -exchange      EXHF   =        88.53655972
  -V(xc)+E(xc)   XCENC  =       114.23991897
  PAW double counting   =      3732.56686919    -3742.08643514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66495853
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195821 eV

  energy without entropy =      -94.63195821  energy(sigma->0) =      -94.63195821
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3788: real time    8.4016
    SETDIJ:  cpu time    0.0029: real time    0.0030
    TRIAL :  cpu time   66.9125: real time   67.1111
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   76.2631: real time   76.4869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3579871E-06  (-0.2699827E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34015229
  -exchange      EXHF   =        88.53657155
  -V(xc)+E(xc)   XCENC  =       114.23998341
  PAW double counting   =      3732.56739676    -3742.08696362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66464054
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195857 eV

  energy without entropy =      -94.63195857  energy(sigma->0) =      -94.63195857
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3662: real time    8.3891
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   67.0810: real time   67.2767
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9703
    --------------------------------------------
      LOOP:  cpu time   76.4212: real time   76.6425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6966047E-07  (-0.2616889E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073608 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33959709
  -exchange      EXHF   =        88.53655524
  -V(xc)+E(xc)   XCENC  =       114.23989240
  PAW double counting   =      3732.56656788    -3742.08613348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66508975
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195864 eV

  energy without entropy =      -94.63195864  energy(sigma->0) =      -94.63195864
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3551: real time    8.3779
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.8625: real time   67.0534
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9664: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   76.1890: real time   76.4056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2397437E-06  (-0.3492436E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073599 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34040769
  -exchange      EXHF   =        88.53657866
  -V(xc)+E(xc)   XCENC  =       114.24002292
  PAW double counting   =      3732.56770412    -3742.08727155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66443150
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195888 eV

  energy without entropy =      -94.63195888  energy(sigma->0) =      -94.63195888
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3677: real time    8.3905
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.8084: real time   66.9989
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   76.1490: real time   76.3653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5118955E-06  (-0.4086895E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33928280
  -exchange      EXHF   =        88.53654606
  -V(xc)+E(xc)   XCENC  =       114.23987215
  PAW double counting   =      3732.56606136    -3742.08562628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66537501
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195837 eV

  energy without entropy =      -94.63195837  energy(sigma->0) =      -94.63195837
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3567: real time    8.3793
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   66.9565: real time   67.1515
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.2853: real time   76.5057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4044400E-06  (-0.3315464E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34014384
  -exchange      EXHF   =        88.53657147
  -V(xc)+E(xc)   XCENC  =       114.23996463
  PAW double counting   =      3732.56739636    -3742.08696301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66463054
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195877 eV

  energy without entropy =      -94.63195877  energy(sigma->0) =      -94.63195877
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3687: real time    8.3916
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.0264: real time   67.2209
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   76.3675: real time   76.5874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4154931E-06  (-0.3335259E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34013181
  -exchange      EXHF   =        88.53657033
  -V(xc)+E(xc)   XCENC  =       114.23997867
  PAW double counting   =      3732.56730634    -3742.08687292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66465595
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195919 eV

  energy without entropy =      -94.63195919  energy(sigma->0) =      -94.63195919
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3550: real time    8.3782
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   66.8597: real time   67.0537
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.1866: real time   76.4065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1021723E-05  (-0.3535723E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33950192
  -exchange      EXHF   =        88.53655237
  -V(xc)+E(xc)   XCENC  =       114.23991156
  PAW double counting   =      3732.56628939    -3742.08585487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66520085
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195817 eV

  energy without entropy =      -94.63195817  energy(sigma->0) =      -94.63195817
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3638: real time    8.3869
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.9825: real time   67.1856
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9673: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   76.3201: real time   76.5488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3339992E-06  (-0.3181786E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33995146
  -exchange      EXHF   =        88.53656597
  -V(xc)+E(xc)   XCENC  =       114.23995529
  PAW double counting   =      3732.56704468    -3742.08661084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66480829
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195850 eV

  energy without entropy =      -94.63195850  energy(sigma->0) =      -94.63195850
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3634: real time    8.3868
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.9916: real time   67.1991
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.1012: real time    1.1048
    --------------------------------------------
      LOOP:  cpu time   76.4614: real time   76.6958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3298010E-07  (-0.2760398E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33999710
  -exchange      EXHF   =        88.53656679
  -V(xc)+E(xc)   XCENC  =       114.23995937
  PAW double counting   =      3732.56704180    -3742.08660824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66476725
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195847 eV

  energy without entropy =      -94.63195847  energy(sigma->0) =      -94.63195847
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3671: real time    8.3901
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.0581: real time   67.2523
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9684: real time    0.9711
    --------------------------------------------
      LOOP:  cpu time   76.3996: real time   76.6196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2828301E-06  (-0.2753111E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33981982
  -exchange      EXHF   =        88.53656179
  -V(xc)+E(xc)   XCENC  =       114.23991452
  PAW double counting   =      3732.56676720    -3742.08633332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489471
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195818 eV

  energy without entropy =      -94.63195818  energy(sigma->0) =      -94.63195818
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3601: real time    8.3829
    SETDIJ:  cpu time    0.0029: real time    0.0030
    TRIAL :  cpu time   67.0880: real time   67.3154
    CORREC:  cpu time    0.0066: real time    0.0066
    CHARGE:  cpu time    0.9867: real time    0.9894
    --------------------------------------------
      LOOP:  cpu time   76.4465: real time   76.6995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8621901E-06  (-0.2903693E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34016624
  -exchange      EXHF   =        88.53657227
  -V(xc)+E(xc)   XCENC  =       114.23999308
  PAW double counting   =      3732.56734996    -3742.08691649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66463779
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195905 eV

  energy without entropy =      -94.63195905  energy(sigma->0) =      -94.63195905
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3634: real time    8.3945
    SETDIJ:  cpu time    0.0024: real time    0.0025
    TRIAL :  cpu time   66.8857: real time   67.3272
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9583: real time    0.9722
    --------------------------------------------
      LOOP:  cpu time   76.2134: real time   76.6999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6186224E-06  (-0.2833575E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33964666
  -exchange      EXHF   =        88.53655624
  -V(xc)+E(xc)   XCENC  =       114.23990615
  PAW double counting   =      3732.56647909    -3742.08604483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66505457
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195843 eV

  energy without entropy =      -94.63195843  energy(sigma->0) =      -94.63195843
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3728: real time    8.3951
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.1527: real time   67.4859
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9683: real time    0.9710
    --------------------------------------------
      LOOP:  cpu time   76.4997: real time   76.8578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1572344E-06  (-0.2436328E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33999531
  -exchange      EXHF   =        88.53656651
  -V(xc)+E(xc)   XCENC  =       114.23995903
  PAW double counting   =      3732.56711750    -3742.08668359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66476858
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195827 eV

  energy without entropy =      -94.63195827  energy(sigma->0) =      -94.63195827
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3665: real time    8.3884
    SETDIJ:  cpu time    0.0041: real time    0.0042
    TRIAL :  cpu time   67.1658: real time   67.3763
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   76.5066: real time   76.7414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5374200E-06  (-0.2384165E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34001026
  -exchange      EXHF   =        88.53656751
  -V(xc)+E(xc)   XCENC  =       114.23995719
  PAW double counting   =      3732.56694128    -3742.08650787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66475282
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195881 eV

  energy without entropy =      -94.63195881  energy(sigma->0) =      -94.63195881
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3709: real time    8.4011
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.9069: real time   67.3025
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9679: real time    0.9706
    --------------------------------------------
      LOOP:  cpu time   76.2525: real time   76.6809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8124894E-06  (-0.2881943E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984751
  -exchange      EXHF   =        88.53656196
  -V(xc)+E(xc)   XCENC  =       114.23992301
  PAW double counting   =      3732.56678120    -3742.08634721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487559
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195800 eV

  energy without entropy =      -94.63195800  energy(sigma->0) =      -94.63195800
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3674: real time    8.3893
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   66.9325: real time   67.2721
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   76.2724: real time   76.6367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8270290E-06  (-0.3252274E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34005678
  -exchange      EXHF   =        88.53656877
  -V(xc)+E(xc)   XCENC  =       114.23997645
  PAW double counting   =      3732.56723053    -3742.08679677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66472719
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195882 eV

  energy without entropy =      -94.63195882  energy(sigma->0) =      -94.63195882
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4145: real time    8.4364
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   67.1673: real time   67.3687
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9683: real time    0.9710
    --------------------------------------------
      LOOP:  cpu time   76.5532: real time   76.7791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6261562E-06  (-0.3336264E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33974923
  -exchange      EXHF   =        88.53655955
  -V(xc)+E(xc)   XCENC  =       114.23992069
  PAW double counting   =      3732.56659445    -3742.08616033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66496949
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195820 eV

  energy without entropy =      -94.63195820  energy(sigma->0) =      -94.63195820
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3619: real time    8.3921
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   67.0696: real time   67.4589
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9658: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.4008: real time   76.8228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2112447E-06  (-0.2979628E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34005911
  -exchange      EXHF   =        88.53656847
  -V(xc)+E(xc)   XCENC  =       114.23994687
  PAW double counting   =      3732.56708446    -3742.08665106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66469419
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195841 eV

  energy without entropy =      -94.63195841  energy(sigma->0) =      -94.63195841
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3619: real time    8.3839
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   66.8753: real time   67.2348
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9673: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   76.2095: real time   76.5934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2250249E-06  (-0.2509604E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33998519
  -exchange      EXHF   =        88.53656680
  -V(xc)+E(xc)   XCENC  =       114.23996487
  PAW double counting   =      3732.56715390    -3742.08671984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66478531
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195863 eV

  energy without entropy =      -94.63195863  energy(sigma->0) =      -94.63195863
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3682: real time    8.3901
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   67.5681: real time   67.7538
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.9070: real time   77.1175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3922305E-06  (-0.2499259E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979637
  -exchange      EXHF   =        88.53656098
  -V(xc)+E(xc)   XCENC  =       114.23991600
  PAW double counting   =      3732.56669189    -3742.08625790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66491900
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195824 eV

  energy without entropy =      -94.63195824  energy(sigma->0) =      -94.63195824
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3608: real time    8.3916
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   67.0720: real time   67.4636
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9659: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.4032: real time   76.8279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2929937E-08  (-0.2654106E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34012037
  -exchange      EXHF   =        88.53657023
  -V(xc)+E(xc)   XCENC  =       114.23998395
  PAW double counting   =      3732.56726707    -3742.08683345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66467184
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195824 eV

  energy without entropy =      -94.63195824  energy(sigma->0) =      -94.63195824
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3617: real time    8.3964
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8961: real time   67.2538
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9659: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.2275: real time   76.6224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1991643E-06  (-0.2741880E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33977340
  -exchange      EXHF   =        88.53656102
  -V(xc)+E(xc)   XCENC  =       114.23990430
  PAW double counting   =      3732.56655534    -3742.08612159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66493027
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195844 eV

  energy without entropy =      -94.63195844  energy(sigma->0) =      -94.63195844
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3691: real time    8.3913
    SETDIJ:  cpu time    0.0047: real time    0.0048
    TRIAL :  cpu time   67.2227: real time   67.4033
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   76.5643: real time   76.7699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2748261E-06  (-0.2548313E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34015857
  -exchange      EXHF   =        88.53657067
  -V(xc)+E(xc)   XCENC  =       114.23999126
  PAW double counting   =      3732.56744028    -3742.08700643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66464209
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195872 eV

  energy without entropy =      -94.63195872  energy(sigma->0) =      -94.63195872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4109: real time    8.4364
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.8246: real time   67.2199
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   76.2062: real time   76.6295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1109593E-06  (-0.2522108E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33963664
  -exchange      EXHF   =        88.53655670
  -V(xc)+E(xc)   XCENC  =       114.23990868
  PAW double counting   =      3732.56640424    -3742.08597003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66506793
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3462: real time    8.3803
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   66.7523: real time   67.1134
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9673: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   76.0736: real time   76.4713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3398795E-06  (-0.2536213E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34002082
  -exchange      EXHF   =        88.53656726
  -V(xc)+E(xc)   XCENC  =       114.23996321
  PAW double counting   =      3732.56708562    -3742.08665182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66474810
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195849 eV

  energy without entropy =      -94.63195849  energy(sigma->0) =      -94.63195849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3604: real time    8.3834
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   67.1824: real time   67.3811
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9685: real time    0.9708
    --------------------------------------------
      LOOP:  cpu time   76.5170: real time   76.7410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4441777E-06  (-0.2677861E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993314
  -exchange      EXHF   =        88.53656556
  -V(xc)+E(xc)   XCENC  =       114.23995135
  PAW double counting   =      3732.56682572    -3742.08639209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66482249
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195893 eV

  energy without entropy =      -94.63195893  energy(sigma->0) =      -94.63195893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3591: real time    8.3807
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   67.0264: real time   67.4090
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.3598: real time   76.7665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8234724E-06  (-0.2174939E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979158
  -exchange      EXHF   =        88.53656056
  -V(xc)+E(xc)   XCENC  =       114.23993423
  PAW double counting   =      3732.56673062    -3742.08629643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66494165
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195811 eV

  energy without entropy =      -94.63195811  energy(sigma->0) =      -94.63195811
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3516: real time    8.3868
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   66.8927: real time   67.2578
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   76.2174: real time   76.6202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3321920E-06  (-0.2171791E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33998447
  -exchange      EXHF   =        88.53656657
  -V(xc)+E(xc)   XCENC  =       114.23995042
  PAW double counting   =      3732.56699643    -3742.08656263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66477092
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195844 eV

  energy without entropy =      -94.63195844  energy(sigma->0) =      -94.63195844
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3615: real time    8.3822
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   67.1647: real time   67.3366
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9658: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.4980: real time   76.6932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1964281E-06  (-0.2107459E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33997287
  -exchange      EXHF   =        88.53656631
  -V(xc)+E(xc)   XCENC  =       114.23996425
  PAW double counting   =      3732.56696458    -3742.08653090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66479616
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195864 eV

  energy without entropy =      -94.63195864  energy(sigma->0) =      -94.63195864
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3656: real time    8.3872
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.1811: real time   67.4186
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9674: real time    0.9701
    --------------------------------------------
      LOOP:  cpu time   76.5206: real time   76.7825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2677116E-06  (-0.2156489E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33972794
  -exchange      EXHF   =        88.53655817
  -V(xc)+E(xc)   XCENC  =       114.23991603
  PAW double counting   =      3732.56665442    -3742.08621994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66498525
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195837 eV

  energy without entropy =      -94.63195837  energy(sigma->0) =      -94.63195837
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2934: real time    8.5129
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.9048: real time   67.2874
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9671: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   76.1711: real time   76.7759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3422610E-07  (-0.1833062E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34011515
  -exchange      EXHF   =        88.53657061
  -V(xc)+E(xc)   XCENC  =       114.23997084
  PAW double counting   =      3732.56708914    -3742.08665580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66466419
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195840 eV

  energy without entropy =      -94.63195840  energy(sigma->0) =      -94.63195840
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3696: real time    8.3919
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.2472: real time   67.4316
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9664: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   76.5876: real time   76.7968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3411074E-06  (-0.1800020E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988883
  -exchange      EXHF   =        88.53656361
  -V(xc)+E(xc)   XCENC  =       114.23994562
  PAW double counting   =      3732.56680746    -3742.08637356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485920
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195875 eV

  energy without entropy =      -94.63195875  energy(sigma->0) =      -94.63195875
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3753: real time    8.3976
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.0403: real time   67.2696
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.3873: real time   76.6414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4195722E-06  (-0.2056284E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073606 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979366
  -exchange      EXHF   =        88.53656009
  -V(xc)+E(xc)   XCENC  =       114.23992770
  PAW double counting   =      3732.56679114    -3742.08635678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66493299
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195833 eV

  energy without entropy =      -94.63195833  energy(sigma->0) =      -94.63195833
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3413: real time    8.3837
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.8137: real time   67.2145
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9658: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.1244: real time   76.5710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7143922E-06  (-0.2271327E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34009466
  -exchange      EXHF   =        88.53657036
  -V(xc)+E(xc)   XCENC  =       114.23998157
  PAW double counting   =      3732.56704205    -3742.08660878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66469573
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195904 eV

  energy without entropy =      -94.63195904  energy(sigma->0) =      -94.63195904
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3136: real time    8.4925
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   67.1066: real time   67.3034
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9649: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.3909: real time   76.7693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9688229E-06  (-0.2096520E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33963858
  -exchange      EXHF   =        88.53655592
  -V(xc)+E(xc)   XCENC  =       114.23990735
  PAW double counting   =      3732.56650898    -3742.08607430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66506361
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195807 eV

  energy without entropy =      -94.63195807  energy(sigma->0) =      -94.63195807
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3633: real time    8.3863
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.2969: real time   67.5162
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   76.6314: real time   76.8761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7315743E-06  (-0.1965394E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34009749
  -exchange      EXHF   =        88.53656992
  -V(xc)+E(xc)   XCENC  =       114.23999134
  PAW double counting   =      3732.56715543    -3742.08672200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66470217
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195880 eV

  energy without entropy =      -94.63195880  energy(sigma->0) =      -94.63195880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3539: real time    8.3870
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.8892: real time   67.2712
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.2139: real time   76.6316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6002001E-06  (-0.1981916E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073606 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33959340
  -exchange      EXHF   =        88.53655444
  -V(xc)+E(xc)   XCENC  =       114.23988703
  PAW double counting   =      3732.56639977    -3742.08596513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66508707
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195820 eV

  energy without entropy =      -94.63195820  energy(sigma->0) =      -94.63195820
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3423: real time    8.3745
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   67.1050: real time   67.5215
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9666
    --------------------------------------------
      LOOP:  cpu time   76.4147: real time   76.8660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3707037E-06  (-0.2262216E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34025026
  -exchange      EXHF   =        88.53657445
  -V(xc)+E(xc)   XCENC  =       114.24000344
  PAW double counting   =      3732.56731195    -3742.08687883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66456547
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195857 eV

  energy without entropy =      -94.63195857  energy(sigma->0) =      -94.63195857
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3438: real time    8.3749
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   66.9385: real time   67.3166
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   76.2506: real time   76.6624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2295201E-06  (-0.2241236E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33967029
  -exchange      EXHF   =        88.53655745
  -V(xc)+E(xc)   XCENC  =       114.23990287
  PAW double counting   =      3732.56646648    -3742.08603214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66502887
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195834 eV

  energy without entropy =      -94.63195834  energy(sigma->0) =      -94.63195834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3595: real time    8.3828
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   67.1644: real time   67.3473
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9661: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   76.4937: real time   76.7024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1704871E-06  (-0.1806325E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34007266
  -exchange      EXHF   =        88.53656917
  -V(xc)+E(xc)   XCENC  =       114.23996933
  PAW double counting   =      3732.56713774    -3742.08670416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66470410
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195852 eV

  energy without entropy =      -94.63195852  energy(sigma->0) =      -94.63195852
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3605: real time    8.3826
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   67.0933: real time   67.3324
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9665: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.4242: real time   76.6881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1816493E-06  (-0.1875245E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986944
  -exchange      EXHF   =        88.53656237
  -V(xc)+E(xc)   XCENC  =       114.23992002
  PAW double counting   =      3732.56689123    -3742.08645706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485162
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195833 eV

  energy without entropy =      -94.63195833  energy(sigma->0) =      -94.63195833
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2696: real time    8.4369
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   66.8049: real time   67.2011
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   76.0434: real time   76.6095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2702755E-06  (-0.1908093E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34009616
  -exchange      EXHF   =        88.53656996
  -V(xc)+E(xc)   XCENC  =       114.23997566
  PAW double counting   =      3732.56717331    -3742.08673969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66468785
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195860 eV

  energy without entropy =      -94.63195860  energy(sigma->0) =      -94.63195860
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3604: real time    8.3880
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   67.1383: real time   67.3208
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   76.4681: real time   76.6806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2073552E-06  (-0.1904784E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33978264
  -exchange      EXHF   =        88.53656080
  -V(xc)+E(xc)   XCENC  =       114.23993045
  PAW double counting   =      3732.56662306    -3742.08618901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66494722
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195840 eV

  energy without entropy =      -94.63195840  energy(sigma->0) =      -94.63195840
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3662: real time    8.3883
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   67.1631: real time   67.3922
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9659: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   76.4996: real time   76.7535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1832504E-06  (-0.1895669E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33997120
  -exchange      EXHF   =        88.53656559
  -V(xc)+E(xc)   XCENC  =       114.23995887
  PAW double counting   =      3732.56695617    -3742.08652243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66479172
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195858 eV

  energy without entropy =      -94.63195858  energy(sigma->0) =      -94.63195858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3584: real time    8.3887
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   67.1047: real time   67.6352
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   76.4338: real time   76.9973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2175211E-06  (-0.1645497E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33980461
  -exchange      EXHF   =        88.53656119
  -V(xc)+E(xc)   XCENC  =       114.23993901
  PAW double counting   =      3732.56672794    -3742.08629377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66493427
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195836 eV

  energy without entropy =      -94.63195836  energy(sigma->0) =      -94.63195836
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3695: real time    8.3914
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.1619: real time   67.3494
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.5012: real time   76.7129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1455996E-06  (-0.1815850E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33996051
  -exchange      EXHF   =        88.53656548
  -V(xc)+E(xc)   XCENC  =       114.23995316
  PAW double counting   =      3732.56693765    -3742.08650389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66479655
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195851 eV

  energy without entropy =      -94.63195851  energy(sigma->0) =      -94.63195851
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3639: real time    8.3860
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.2166: real time   67.4337
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   76.5525: real time   76.7942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2440902E-06  (-0.1614586E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986239
  -exchange      EXHF   =        88.53656321
  -V(xc)+E(xc)   XCENC  =       114.23992029
  PAW double counting   =      3732.56676053    -3742.08632661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485994
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195875 eV

  energy without entropy =      -94.63195875  energy(sigma->0) =      -94.63195875
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3584: real time    8.3887
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.7878: real time   67.1784
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   76.1182: real time   76.5417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7845028E-07  (-0.1515637E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34016771
  -exchange      EXHF   =        88.53657156
  -V(xc)+E(xc)   XCENC  =       114.24000649
  PAW double counting   =      3732.56727693    -3742.08684340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66464885
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2831: real time    8.4673
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   67.3403: real time   67.5157
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.5935: real time   76.9553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5500483E-06  (-0.1671785E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33957199
  -exchange      EXHF   =        88.53655416
  -V(xc)+E(xc)   XCENC  =       114.23988403
  PAW double counting   =      3732.56628165    -3742.08584729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66510501
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195828 eV

  energy without entropy =      -94.63195828  energy(sigma->0) =      -94.63195828
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3670: real time    8.3877
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.9924: real time   67.1890
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   76.3331: real time   76.5528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3165437E-06  (-0.1463756E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34001809
  -exchange      EXHF   =        88.53656772
  -V(xc)+E(xc)   XCENC  =       114.23996513
  PAW double counting   =      3732.56708849    -3742.08665460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66475341
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195860 eV

  energy without entropy =      -94.63195860  energy(sigma->0) =      -94.63195860
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3691: real time    8.3985
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   66.9669: real time   67.3529
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.3069: real time   76.7247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6306755E-07  (-0.1669286E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34005668
  -exchange      EXHF   =        88.53656796
  -V(xc)+E(xc)   XCENC  =       114.23997476
  PAW double counting   =      3732.56705263    -3742.08661906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66472429
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195853 eV

  energy without entropy =      -94.63195853  energy(sigma->0) =      -94.63195853
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3667: real time    8.3978
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   67.0406: real time   67.3729
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9624: real time    0.9649
    --------------------------------------------
      LOOP:  cpu time   76.3740: real time   76.7398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9792802E-07  (-0.1698506E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33970534
  -exchange      EXHF   =        88.53655827
  -V(xc)+E(xc)   XCENC  =       114.23989389
  PAW double counting   =      3732.56646748    -3742.08603338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66498570
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195863 eV

  energy without entropy =      -94.63195863  energy(sigma->0) =      -94.63195863
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3690: real time    8.3898
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.1026: real time   67.2893
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.5568: real time   76.7669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9776977E-07  (-0.1585726E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34014477
  -exchange      EXHF   =        88.53657116
  -V(xc)+E(xc)   XCENC  =       114.23999825
  PAW double counting   =      3732.56731183    -3742.08687811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66466325
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195873 eV

  energy without entropy =      -94.63195873  energy(sigma->0) =      -94.63195873
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3581: real time    8.3871
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.9154: real time   67.3030
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9734: real time    0.9758
    --------------------------------------------
      LOOP:  cpu time   76.2524: real time   76.6715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4326193E-06  (-0.1904751E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33978892
  -exchange      EXHF   =        88.53656055
  -V(xc)+E(xc)   XCENC  =       114.23992556
  PAW double counting   =      3732.56659485    -3742.08616099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66493552
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195830 eV

  energy without entropy =      -94.63195830  energy(sigma->0) =      -94.63195830
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3605: real time    8.3920
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.9769: real time   67.3172
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9686: real time    0.9710
    --------------------------------------------
      LOOP:  cpu time   76.3102: real time   76.6844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2480951E-06  (-0.1578211E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33978601
  -exchange      EXHF   =        88.53656057
  -V(xc)+E(xc)   XCENC  =       114.23993985
  PAW double counting   =      3732.56674774    -3742.08631338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66495345
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195854 eV

  energy without entropy =      -94.63195854  energy(sigma->0) =      -94.63195854
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3673: real time    8.3887
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   67.3500: real time   67.5312
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9665: real time    0.9690
    --------------------------------------------
      LOOP:  cpu time   76.6866: real time   76.8916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3999367E-07  (-0.1573133E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34000495
  -exchange      EXHF   =        88.53656679
  -V(xc)+E(xc)   XCENC  =       114.23995932
  PAW double counting   =      3732.56699622    -3742.08656249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66475962
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195858 eV

  energy without entropy =      -94.63195858  energy(sigma->0) =      -94.63195858
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2737: real time    8.7877
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   68.0143: real time   69.2971
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   77.2567: real time   79.0560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4511503E-07  (-0.1813506E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989696
  -exchange      EXHF   =        88.53656408
  -V(xc)+E(xc)   XCENC  =       114.23993379
  PAW double counting   =      3732.56676318    -3742.08632940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483938
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195854 eV

  energy without entropy =      -94.63195854  energy(sigma->0) =      -94.63195854
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3561: real time    8.3856
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.2077: real time   67.5493
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.5359: real time   76.9095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6260007E-07  (-0.1882929E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33995468
  -exchange      EXHF   =        88.53656529
  -V(xc)+E(xc)   XCENC  =       114.23996704
  PAW double counting   =      3732.56697235    -3742.08653841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66481635
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195860 eV

  energy without entropy =      -94.63195860  energy(sigma->0) =      -94.63195860
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3739: real time    8.3951
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.2273: real time   67.4461
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   76.5727: real time   76.8152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6760774E-07  (-0.1829576E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33978741
  -exchange      EXHF   =        88.53656063
  -V(xc)+E(xc)   XCENC  =       114.23992028
  PAW double counting   =      3732.56663487    -3742.08620081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66493239
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195867 eV

  energy without entropy =      -94.63195867  energy(sigma->0) =      -94.63195867
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4488: real time    8.4737
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   66.9461: real time   67.3294
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9665: real time    0.9690
    --------------------------------------------
      LOOP:  cpu time   76.3679: real time   76.7785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3295181E-06  (-0.1447099E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34006280
  -exchange      EXHF   =        88.53656865
  -V(xc)+E(xc)   XCENC  =       114.23996403
  PAW double counting   =      3732.56706948    -3742.08663592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66470858
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195900 eV

  energy without entropy =      -94.63195900  energy(sigma->0) =      -94.63195900
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3569: real time    8.3856
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   66.9784: real time   67.3272
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   76.3051: real time   76.6850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6040059E-06  (-0.1345437E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986643
  -exchange      EXHF   =        88.53656281
  -V(xc)+E(xc)   XCENC  =       114.23994312
  PAW double counting   =      3732.56682578    -3742.08639163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487820
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195840 eV

  energy without entropy =      -94.63195840  energy(sigma->0) =      -94.63195840
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3656: real time    8.3857
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   67.0834: real time   67.2499
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   76.4197: real time   76.6086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2024021E-06  (-0.1533359E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33992126
  -exchange      EXHF   =        88.53656463
  -V(xc)+E(xc)   XCENC  =       114.23994004
  PAW double counting   =      3732.56682932    -3742.08639555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66482193
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195860 eV

  energy without entropy =      -94.63195860  energy(sigma->0) =      -94.63195860
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3622: real time    8.3826
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   67.1378: real time   67.5078
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   76.4705: real time   76.8633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3860873E-06  (-0.1632833E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33995643
  -exchange      EXHF   =        88.53656578
  -V(xc)+E(xc)   XCENC  =       114.23996758
  PAW double counting   =      3732.56692723    -3742.08649341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66481513
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195821 eV

  energy without entropy =      -94.63195821  energy(sigma->0) =      -94.63195821
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3559: real time    8.3853
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.9281: real time   67.2924
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   76.2548: real time   76.6509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3612327E-06  (-0.1757142E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33978337
  -exchange      EXHF   =        88.53656032
  -V(xc)+E(xc)   XCENC  =       114.23992646
  PAW double counting   =      3732.56669908    -3742.08626484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66494237
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195857 eV

  energy without entropy =      -94.63195857  energy(sigma->0) =      -94.63195857
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3716: real time    8.3919
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.2629: real time   67.4288
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9675: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   76.6071: real time   76.7958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2546221E-07  (-0.1651416E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33997038
  -exchange      EXHF   =        88.53656602
  -V(xc)+E(xc)   XCENC  =       114.23995358
  PAW double counting   =      3732.56687226    -3742.08643866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66478752
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195855 eV

  energy without entropy =      -94.63195855  energy(sigma->0) =      -94.63195855
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3623: real time    8.3825
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   67.0952: real time   67.3196
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.4285: real time   76.6754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2159550E-06  (-0.1496072E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989776
  -exchange      EXHF   =        88.53656410
  -V(xc)+E(xc)   XCENC  =       114.23994245
  PAW double counting   =      3732.56686490    -3742.08643097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484764
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195876 eV

  energy without entropy =      -94.63195876  energy(sigma->0) =      -94.63195876
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2665: real time    8.4317
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.1389: real time   67.5041
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.3768: real time   76.9095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1521867E-06  (-0.1446309E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993891
  -exchange      EXHF   =        88.53656484
  -V(xc)+E(xc)   XCENC  =       114.23995950
  PAW double counting   =      3732.56690589    -3742.08647186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66482423
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195861 eV

  energy without entropy =      -94.63195861  energy(sigma->0) =      -94.63195861
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3701: real time    8.3904
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   67.1899: real time   67.3545
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9692: real time    0.9715
    --------------------------------------------
      LOOP:  cpu time   76.5340: real time   76.7212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6708206E-07  (-0.1554297E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979640
  -exchange      EXHF   =        88.53656075
  -V(xc)+E(xc)   XCENC  =       114.23993576
  PAW double counting   =      3732.56672875    -3742.08629461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66493909
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195868 eV

  energy without entropy =      -94.63195868  energy(sigma->0) =      -94.63195868
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3646: real time    8.3847
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   67.3335: real time   67.5426
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9661: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   76.6709: real time   76.9027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3044920E-06  (-0.1396117E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33992541
  -exchange      EXHF   =        88.53656495
  -V(xc)+E(xc)   XCENC  =       114.23995465
  PAW double counting   =      3732.56676792    -3742.08633421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483243
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195837 eV

  energy without entropy =      -94.63195837  energy(sigma->0) =      -94.63195837
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3607: real time    8.3892
    SETDIJ:  cpu time    0.0025: real time    0.0026
    TRIAL :  cpu time   66.9388: real time   67.4495
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   76.2712: real time   76.8127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2830761E-06  (-0.1420946E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986337
  -exchange      EXHF   =        88.53656258
  -V(xc)+E(xc)   XCENC  =       114.23995546
  PAW double counting   =      3732.56682411    -3742.08639000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489360
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195866 eV

  energy without entropy =      -94.63195866  energy(sigma->0) =      -94.63195866
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3687: real time    8.3889
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   67.1512: real time   67.3150
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9720: real time    0.9744
    --------------------------------------------
      LOOP:  cpu time   76.4961: real time   76.6825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4017547E-06  (-0.1395842E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979600
  -exchange      EXHF   =        88.53656098
  -V(xc)+E(xc)   XCENC  =       114.23992258
  PAW double counting   =      3732.56665966    -3742.08622561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66492602
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195826 eV

  energy without entropy =      -94.63195826  energy(sigma->0) =      -94.63195826
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3597: real time    8.3804
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.1386: real time   67.3394
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   76.4705: real time   76.6946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5694487E-06  (-0.1446272E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34002379
  -exchange      EXHF   =        88.53656757
  -V(xc)+E(xc)   XCENC  =       114.23995774
  PAW double counting   =      3732.56702538    -3742.08659161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66474028
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195882 eV

  energy without entropy =      -94.63195882  energy(sigma->0) =      -94.63195882
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3559: real time    8.3851
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   67.2320: real time   67.6135
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9674: real time    0.9698
    --------------------------------------------
      LOOP:  cpu time   76.5603: real time   76.9733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4524786E-06  (-0.1556738E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33992131
  -exchange      EXHF   =        88.53656426
  -V(xc)+E(xc)   XCENC  =       114.23994287
  PAW double counting   =      3732.56686773    -3742.08643380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66482428
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195837 eV

  energy without entropy =      -94.63195837  energy(sigma->0) =      -94.63195837
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2696: real time    8.4360
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   67.1139: real time   67.2830
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   76.3523: real time   76.6902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7648396E-07  (-0.1560610E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33997309
  -exchange      EXHF   =        88.53656628
  -V(xc)+E(xc)   XCENC  =       114.23996176
  PAW double counting   =      3732.56690419    -3742.08647053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66479322
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195845 eV

  energy without entropy =      -94.63195845  energy(sigma->0) =      -94.63195845
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3621: real time    8.3827
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.2411: real time   67.4309
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.5748: real time   76.7877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2149363E-06  (-0.1351250E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33974070
  -exchange      EXHF   =        88.53655924
  -V(xc)+E(xc)   XCENC  =       114.23991948
  PAW double counting   =      3732.56666721    -3742.08623280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66497683
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195823 eV

  energy without entropy =      -94.63195823  energy(sigma->0) =      -94.63195823
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3576: real time    8.3864
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.9786: real time   67.3536
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.3048: real time   76.7109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5019574E-06  (-0.1380922E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34010390
  -exchange      EXHF   =        88.53656966
  -V(xc)+E(xc)   XCENC  =       114.23998213
  PAW double counting   =      3732.56712277    -3742.08668929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66468627
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195874 eV

  energy without entropy =      -94.63195874  energy(sigma->0) =      -94.63195874
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3604: real time    8.3889
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   67.3249: real time   67.6456
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.6548: real time   77.0063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2487845E-06  (-0.1373619E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33973489
  -exchange      EXHF   =        88.53655921
  -V(xc)+E(xc)   XCENC  =       114.23991031
  PAW double counting   =      3732.56656444    -3742.08613022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66497349
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195849 eV

  energy without entropy =      -94.63195849  energy(sigma->0) =      -94.63195849
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3659: real time    8.3861
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   67.1999: real time   67.3849
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9644: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.5349: real time   76.7424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1387998E-06  (-0.1299507E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34004409
  -exchange      EXHF   =        88.53656799
  -V(xc)+E(xc)   XCENC  =       114.23998849
  PAW double counting   =      3732.56709209    -3742.08665837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66475062
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195835 eV

  energy without entropy =      -94.63195835  energy(sigma->0) =      -94.63195835
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3552: real time    8.3866
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   66.8083: real time   67.1795
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9656: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.1339: real time   76.5388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1921667E-06  (-0.1308389E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33970175
  -exchange      EXHF   =        88.53655848
  -V(xc)+E(xc)   XCENC  =       114.23990224
  PAW double counting   =      3732.56649917    -3742.08606496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66499788
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195854 eV

  energy without entropy =      -94.63195854  energy(sigma->0) =      -94.63195854
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3541: real time    8.3824
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   67.0405: real time   67.3645
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9669: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   76.3667: real time   76.7214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1372041E-06  (-0.1321550E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34009393
  -exchange      EXHF   =        88.53656939
  -V(xc)+E(xc)   XCENC  =       114.23998617
  PAW double counting   =      3732.56713356    -3742.08669997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66469977
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195840 eV

  energy without entropy =      -94.63195840  energy(sigma->0) =      -94.63195840
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4725: real time    8.4927
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   67.0696: real time   67.2378
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.5121: real time   76.7030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2101683E-06  (-0.1271565E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33971764
  -exchange      EXHF   =        88.53655857
  -V(xc)+E(xc)   XCENC  =       114.23992412
  PAW double counting   =      3732.56653548    -3742.08610119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66500370
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195819 eV

  energy without entropy =      -94.63195819  energy(sigma->0) =      -94.63195819
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3561: real time    8.3879
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   67.0112: real time   67.3821
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9659: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.3381: real time   76.7431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2700140E-06  (-0.1117256E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990225
  -exchange      EXHF   =        88.53656449
  -V(xc)+E(xc)   XCENC  =       114.23994484
  PAW double counting   =      3732.56682645    -3742.08639259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484556
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195846 eV

  energy without entropy =      -94.63195846  energy(sigma->0) =      -94.63195846
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3609: real time    8.3895
    SETDIJ:  cpu time    0.0026: real time    0.0027
    TRIAL :  cpu time   67.1425: real time   67.3899
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9671: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.4760: real time   76.7543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1070507E-06  (-0.1322495E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34002134
  -exchange      EXHF   =        88.53656685
  -V(xc)+E(xc)   XCENC  =       114.23996572
  PAW double counting   =      3732.56696096    -3742.08652739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66474953
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195857 eV

  energy without entropy =      -94.63195857  energy(sigma->0) =      -94.63195857
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3671: real time    8.3876
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   67.1804: real time   67.3468
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   76.5181: real time   76.7076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6302344E-07  (-0.1229022E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33977702
  -exchange      EXHF   =        88.53656048
  -V(xc)+E(xc)   XCENC  =       114.23993681
  PAW double counting   =      3732.56664059    -3742.08620637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66495915
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195851 eV

  energy without entropy =      -94.63195851  energy(sigma->0) =      -94.63195851
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3726: real time    8.3983
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   66.9574: real time   67.3298
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9671: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   76.3035: real time   76.7041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9556970E-07  (-0.9681275E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984922
  -exchange      EXHF   =        88.53656267
  -V(xc)+E(xc)   XCENC  =       114.23994120
  PAW double counting   =      3732.56677627    -3742.08634223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489345
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195860 eV

  energy without entropy =      -94.63195860  energy(sigma->0) =      -94.63195860
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3507: real time    8.3795
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.0289: real time   67.3786
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.3509: real time   76.7318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2358470E-06  (-0.1019704E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33998182
  -exchange      EXHF   =        88.53656606
  -V(xc)+E(xc)   XCENC  =       114.23996998
  PAW double counting   =      3732.56693208    -3742.08649838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66479292
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195884 eV

  energy without entropy =      -94.63195884  energy(sigma->0) =      -94.63195884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3677: real time    8.3883
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   67.2249: real time   67.3923
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9680: real time    0.9705
    --------------------------------------------
      LOOP:  cpu time   76.5659: real time   76.7563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3723858E-06  (-0.1088393E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33976591
  -exchange      EXHF   =        88.53656001
  -V(xc)+E(xc)   XCENC  =       114.23993007
  PAW double counting   =      3732.56660698    -3742.08617283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66496295
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195847 eV

  energy without entropy =      -94.63195847  energy(sigma->0) =      -94.63195847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3663: real time    8.3871
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   67.0435: real time   67.4168
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9664: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   76.3802: real time   76.7767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2528941E-07  (-0.1165998E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986687
  -exchange      EXHF   =        88.53656292
  -V(xc)+E(xc)   XCENC  =       114.23995380
  PAW double counting   =      3732.56676792    -3742.08633387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488854
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195849 eV

  energy without entropy =      -94.63195849  energy(sigma->0) =      -94.63195849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3645: real time    8.3937
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   67.0232: real time   67.3837
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9682: real time    0.9705
    --------------------------------------------
      LOOP:  cpu time   76.3607: real time   76.7526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2019915E-06  (-0.1162319E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33992805
  -exchange      EXHF   =        88.53656450
  -V(xc)+E(xc)   XCENC  =       114.23993971
  PAW double counting   =      3732.56678244    -3742.08634877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66481427
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195829 eV

  energy without entropy =      -94.63195829  energy(sigma->0) =      -94.63195829
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3754: real time    8.3957
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   67.0700: real time   67.2350
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.4161: real time   76.6040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2397865E-06  (-0.9707161E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990394
  -exchange      EXHF   =        88.53656405
  -V(xc)+E(xc)   XCENC  =       114.23995827
  PAW double counting   =      3732.56686543    -3742.08643137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485712
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195853 eV

  energy without entropy =      -94.63195853  energy(sigma->0) =      -94.63195853
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3713: real time    8.3915
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   67.1789: real time   67.3966
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9664: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   76.5212: real time   76.7615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1598301E-07  (-0.9093974E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985137
  -exchange      EXHF   =        88.53656263
  -V(xc)+E(xc)   XCENC  =       114.23993793
  PAW double counting   =      3732.56672712    -3742.08629315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488782
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195851 eV

  energy without entropy =      -94.63195851  energy(sigma->0) =      -94.63195851
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2666: real time    8.4328
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   67.0267: real time   67.3971
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9685: real time    0.9708
    --------------------------------------------
      LOOP:  cpu time   76.2679: real time   76.8069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9273344E-07  (-0.1028489E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991002
  -exchange      EXHF   =        88.53656440
  -V(xc)+E(xc)   XCENC  =       114.23994383
  PAW double counting   =      3732.56680929    -3742.08637539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483686
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195861 eV

  energy without entropy =      -94.63195861  energy(sigma->0) =      -94.63195861
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3701: real time    8.3905
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.2646: real time   67.4293
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.6062: real time   76.7937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3326431E-07  (-0.1160590E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33998228
  -exchange      EXHF   =        88.53656597
  -V(xc)+E(xc)   XCENC  =       114.23998045
  PAW double counting   =      3732.56695529    -3742.08652148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66480274
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195864 eV

  energy without entropy =      -94.63195864  energy(sigma->0) =      -94.63195864
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3620: real time    8.3822
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.0677: real time   67.2796
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9680: real time    0.9704
    --------------------------------------------
      LOOP:  cpu time   76.4035: real time   76.6379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4411827E-06  (-0.1024477E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33968107
  -exchange      EXHF   =        88.53655746
  -V(xc)+E(xc)   XCENC  =       114.23989355
  PAW double counting   =      3732.56646632    -3742.08603204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66500858
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195820 eV

  energy without entropy =      -94.63195820  energy(sigma->0) =      -94.63195820
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3615: real time    8.3899
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.9025: real time   67.4240
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9669: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.2360: real time   76.7883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4203016E-06  (-0.1026551E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34010807
  -exchange      EXHF   =        88.53657017
  -V(xc)+E(xc)   XCENC  =       114.23999313
  PAW double counting   =      3732.56711637    -3742.08668283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66469354
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195862 eV

  energy without entropy =      -94.63195862  energy(sigma->0) =      -94.63195862
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time    8.3625: real time    8.3827
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.1884: real time   67.3539
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.5238: real time   76.7120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9910582E-07  (-0.1095687E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33975745
  -exchange      EXHF   =        88.53655980
  -V(xc)+E(xc)   XCENC  =       114.23992983
  PAW double counting   =      3732.56661782    -3742.08618359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66497109
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195852 eV

  energy without entropy =      -94.63195852  energy(sigma->0) =      -94.63195852
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time    8.3608: real time    8.3808
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   67.0459: real time   67.2440
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9680: real time    0.9703
    --------------------------------------------
      LOOP:  cpu time   76.3789: real time   76.5993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1145236E-07  (-0.1087347E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989355
  -exchange      EXHF   =        88.53656328
  -V(xc)+E(xc)   XCENC  =       114.23995334
  PAW double counting   =      3732.56676648    -3742.08633268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486156
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195853 eV

  energy without entropy =      -94.63195853  energy(sigma->0) =      -94.63195853
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time    8.3543: real time    8.3832
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.9925: real time   67.3734
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9686: real time    0.9709
    --------------------------------------------
      LOOP:  cpu time   76.3215: real time   76.7338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3650607E-06  (-0.1061279E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982469
  -exchange      EXHF   =        88.53656181
  -V(xc)+E(xc)   XCENC  =       114.23993222
  PAW double counting   =      3732.56667608    -3742.08624195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490852
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time    8.3550: real time    8.5401
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   67.2942: real time   67.4576
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   76.6225: real time   76.9734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3044820E-06  (-0.1079585E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33998921
  -exchange      EXHF   =        88.53656644
  -V(xc)+E(xc)   XCENC  =       114.23995999
  PAW double counting   =      3732.56696308    -3742.08652939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66477566
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195859 eV

  energy without entropy =      -94.63195859  energy(sigma->0) =      -94.63195859
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time    8.3570: real time    8.3770
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.2235: real time   67.4118
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9671: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.5528: real time   76.7633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5715856E-07  (-0.1016445E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985933
  -exchange      EXHF   =        88.53656266
  -V(xc)+E(xc)   XCENC  =       114.23993141
  PAW double counting   =      3732.56677245    -3742.08633827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487371
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195865 eV

  energy without entropy =      -94.63195865  energy(sigma->0) =      -94.63195865
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time    8.3611: real time    8.3898
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.9732: real time   67.3550
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9692: real time    0.9715
    --------------------------------------------
      LOOP:  cpu time   76.3083: real time   76.7211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1536246E-06  (-0.1162414E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33998693
  -exchange      EXHF   =        88.53656633
  -V(xc)+E(xc)   XCENC  =       114.23997919
  PAW double counting   =      3732.56691601    -3742.08648233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66479693
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195849 eV

  energy without entropy =      -94.63195849  energy(sigma->0) =      -94.63195849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time    8.3555: real time    8.3867
    SETDIJ:  cpu time    0.0026: real time    0.0027
    TRIAL :  cpu time   67.0435: real time   67.3141
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9501: real time    1.1087
    --------------------------------------------
      LOOP:  cpu time   76.3543: real time   76.8147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9069299E-07  (-0.9958972E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33972707
  -exchange      EXHF   =        88.53655907
  -V(xc)+E(xc)   XCENC  =       114.23989903
  PAW double counting   =      3732.56650206    -3742.08606791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66496993
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195859 eV

  energy without entropy =      -94.63195859  energy(sigma->0) =      -94.63195859
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time    8.3655: real time    8.3859
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   67.0483: real time   67.4162
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9671: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.3851: real time   76.7759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8721418E-07  (-0.8513026E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34006902
  -exchange      EXHF   =        88.53656866
  -V(xc)+E(xc)   XCENC  =       114.23997927
  PAW double counting   =      3732.56712962    -3742.08669590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66471746
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195867 eV

  energy without entropy =      -94.63195867  energy(sigma->0) =      -94.63195867
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time    8.3675: real time    8.3875
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   67.2690: real time   67.4333
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0063: real time    1.0088
    --------------------------------------------
      LOOP:  cpu time   76.6491: real time   76.8359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1894846E-06  (-0.9573246E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986198
  -exchange      EXHF   =        88.53656272
  -V(xc)+E(xc)   XCENC  =       114.23993681
  PAW double counting   =      3732.56676795    -3742.08633402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487649
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195886 eV

  energy without entropy =      -94.63195886  energy(sigma->0) =      -94.63195886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time    8.3635: real time    8.3836
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   67.0051: real time   67.2158
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9630: real time    0.9777
    --------------------------------------------
      LOOP:  cpu time   76.3364: real time   76.5819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2337570E-06  (-0.9136547E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989817
  -exchange      EXHF   =        88.53656365
  -V(xc)+E(xc)   XCENC  =       114.23994801
  PAW double counting   =      3732.56680039    -3742.08636644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485223
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195863 eV

  energy without entropy =      -94.63195863  energy(sigma->0) =      -94.63195863
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time    8.3625: real time    8.3828
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.0853: real time   67.6462
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9680: real time    0.9703
    --------------------------------------------
      LOOP:  cpu time   76.4219: real time   77.0054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2071183E-06  (-0.9750652E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991130
  -exchange      EXHF   =        88.53656418
  -V(xc)+E(xc)   XCENC  =       114.23994710
  PAW double counting   =      3732.56683053    -3742.08639662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483847
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195842 eV

  energy without entropy =      -94.63195842  energy(sigma->0) =      -94.63195842
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time    8.3669: real time    8.3870
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   67.2677: real time   67.4326
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9683: real time    0.9706
    --------------------------------------------
      LOOP:  cpu time   76.6073: real time   76.7946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1849144E-06  (-0.9269964E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33987561
  -exchange      EXHF   =        88.53656326
  -V(xc)+E(xc)   XCENC  =       114.23994946
  PAW double counting   =      3732.56684540    -3742.08641131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487596
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195861 eV

  energy without entropy =      -94.63195861  energy(sigma->0) =      -94.63195861
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time    8.3709: real time    8.3910
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   67.0784: real time   67.2751
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9629: real time    0.9748
    --------------------------------------------
      LOOP:  cpu time   76.4178: real time   76.6466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1917124E-07  (-0.9641994E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990871
  -exchange      EXHF   =        88.53656397
  -V(xc)+E(xc)   XCENC  =       114.23995413
  PAW double counting   =      3732.56682579    -3742.08639191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484804
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195863 eV

  energy without entropy =      -94.63195863  energy(sigma->0) =      -94.63195863
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time    8.3683: real time    8.3888
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.9477: real time   67.3177
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9658: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   76.2872: real time   76.6801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1024214E-06  (-0.1026802E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984376
  -exchange      EXHF   =        88.53656230
  -V(xc)+E(xc)   XCENC  =       114.23993400
  PAW double counting   =      3732.56671232    -3742.08627836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489138
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195873 eV

  energy without entropy =      -94.63195873  energy(sigma->0) =      -94.63195873
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time    8.2696: real time    8.4358
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   67.1074: real time   67.2705
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9682: real time    0.9705
    --------------------------------------------
      LOOP:  cpu time   76.3504: real time   76.6820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1027606E-06  (-0.1032698E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993165
  -exchange      EXHF   =        88.53656480
  -V(xc)+E(xc)   XCENC  =       114.23995670
  PAW double counting   =      3732.56687726    -3742.08644339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66482851
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195862 eV

  energy without entropy =      -94.63195862  energy(sigma->0) =      -94.63195862
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time    8.3699: real time    8.3901
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.0781: real time   67.2676
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9615: real time    0.9740
    --------------------------------------------
      LOOP:  cpu time   76.4141: real time   76.6363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5999937E-08  (-0.9766344E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990014
  -exchange      EXHF   =        88.53656372
  -V(xc)+E(xc)   XCENC  =       114.23996405
  PAW double counting   =      3732.56682750    -3742.08639359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486632
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195862 eV

  energy without entropy =      -94.63195862  energy(sigma->0) =      -94.63195862
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time    8.3650: real time    8.3857
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.9106: real time   67.2848
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   76.2485: real time   76.6457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2991619E-06  (-0.9624935E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073605 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33970982
  -exchange      EXHF   =        88.53655834
  -V(xc)+E(xc)   XCENC  =       114.23989406
  PAW double counting   =      3732.56652571    -3742.08609143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66498134
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195832 eV

  energy without entropy =      -94.63195832  energy(sigma->0) =      -94.63195832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time    8.3559: real time    8.3845
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.3704: real time   67.6845
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.6989: real time   77.0439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6054411E-06  (-0.9530323E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34017698
  -exchange      EXHF   =        88.53657187
  -V(xc)+E(xc)   XCENC  =       114.24001197
  PAW double counting   =      3732.56720890    -3742.08677556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66464527
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195893 eV

  energy without entropy =      -94.63195893  energy(sigma->0) =      -94.63195893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time    8.3669: real time    8.3872
    SETDIJ:  cpu time    0.0031: real time    0.0032
    TRIAL :  cpu time   67.2282: real time   67.4185
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9681: real time    0.9706
    --------------------------------------------
      LOOP:  cpu time   76.5692: real time   76.7822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3724808E-06  (-0.9037391E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33966412
  -exchange      EXHF   =        88.53655716
  -V(xc)+E(xc)   XCENC  =       114.23990003
  PAW double counting   =      3732.56644256    -3742.08600827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66503207
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195855 eV

  energy without entropy =      -94.63195855  energy(sigma->0) =      -94.63195855
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time    8.3574: real time    8.3780
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   67.0980: real time   67.4791
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9702
    --------------------------------------------
      LOOP:  cpu time   76.4297: real time   76.8340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2268362E-06  (-0.8172634E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33995101
  -exchange      EXHF   =        88.53656521
  -V(xc)+E(xc)   XCENC  =       114.23995886
  PAW double counting   =      3732.56689233    -3742.08645848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66481184
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195878 eV

  energy without entropy =      -94.63195878  energy(sigma->0) =      -94.63195878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time    8.3497: real time    8.3785
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   67.0387: real time   67.3620
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   76.3625: real time   76.7171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1322746E-06  (-0.1017241E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33994312
  -exchange      EXHF   =        88.53656514
  -V(xc)+E(xc)   XCENC  =       114.23995975
  PAW double counting   =      3732.56689962    -3742.08646576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66482044
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195865 eV

  energy without entropy =      -94.63195865  energy(sigma->0) =      -94.63195865
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time    8.4083: real time    8.4292
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.0970: real time   67.2748
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9673: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   76.4778: real time   76.6789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1151916E-06  (-0.1063049E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33978224
  -exchange      EXHF   =        88.53656079
  -V(xc)+E(xc)   XCENC  =       114.23992600
  PAW double counting   =      3732.56659680    -3742.08616275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66494330
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195853 eV

  energy without entropy =      -94.63195853  energy(sigma->0) =      -94.63195853
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time    8.3593: real time    8.3796
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.2960: real time   67.6665
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9678: real time    0.9706
    --------------------------------------------
      LOOP:  cpu time   76.6287: real time   77.0223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2409865E-06  (-0.1170252E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33999982
  -exchange      EXHF   =        88.53656650
  -V(xc)+E(xc)   XCENC  =       114.23996739
  PAW double counting   =      3732.56696875    -3742.08653496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66477278
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195877 eV

  energy without entropy =      -94.63195877  energy(sigma->0) =      -94.63195877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time    8.3556: real time    8.3856
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   67.0215: real time   67.3552
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9695: real time    0.9718
    --------------------------------------------
      LOOP:  cpu time   76.3526: real time   76.7186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4243529E-06  (-0.1120605E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983199
  -exchange      EXHF   =        88.53656182
  -V(xc)+E(xc)   XCENC  =       114.23993909
  PAW double counting   =      3732.56673370    -3742.08629961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490751
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195835 eV

  energy without entropy =      -94.63195835  energy(sigma->0) =      -94.63195835
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time    8.3685: real time    8.3888
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.3052: real time   67.4761
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.6458: real time   76.8394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1215099E-06  (-0.9642135E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991682
  -exchange      EXHF   =        88.53656436
  -V(xc)+E(xc)   XCENC  =       114.23995780
  PAW double counting   =      3732.56678970    -3742.08635588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484378
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195847 eV

  energy without entropy =      -94.63195847  energy(sigma->0) =      -94.63195847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time    8.3547: real time    8.3867
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   67.2039: real time   67.5622
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9671: real time    0.9695
    --------------------------------------------
      LOOP:  cpu time   76.5329: real time   76.9255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3095929E-06  (-0.7551122E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979496
  -exchange      EXHF   =        88.53656093
  -V(xc)+E(xc)   XCENC  =       114.23992415
  PAW double counting   =      3732.56666518    -3742.08623102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66492922
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195878 eV

  energy without entropy =      -94.63195878  energy(sigma->0) =      -94.63195878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time    8.3519: real time    8.3806
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.9155: real time   67.2648
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.2390: real time   76.6193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1679737E-06  (-0.9262769E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073601 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34002140
  -exchange      EXHF   =        88.53656699
  -V(xc)+E(xc)   XCENC  =       114.23999540
  PAW double counting   =      3732.56700816    -3742.08657445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66477980
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195895 eV

  energy without entropy =      -94.63195895  energy(sigma->0) =      -94.63195895
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time    8.3705: real time    8.3906
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.2449: real time   67.4090
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9658: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   76.5866: real time   76.7732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5516795E-06  (-0.8259681E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33960394
  -exchange      EXHF   =        88.53655555
  -V(xc)+E(xc)   XCENC  =       114.23988959
  PAW double counting   =      3732.56635277    -3742.08591823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66508029
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195840 eV

  energy without entropy =      -94.63195840  energy(sigma->0) =      -94.63195840
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time    8.4410: real time    8.4659
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   67.0476: real time   67.4232
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9693
    --------------------------------------------
      LOOP:  cpu time   76.4626: real time   76.8654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3835871E-06  (-0.8578132E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34003653
  -exchange      EXHF   =        88.53656794
  -V(xc)+E(xc)   XCENC  =       114.23997864
  PAW double counting   =      3732.56697525    -3742.08654167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66474856
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195878 eV

  energy without entropy =      -94.63195878  energy(sigma->0) =      -94.63195878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time    8.3530: real time    8.3828
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.9651: real time   67.3213
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9678: real time    0.9702
    --------------------------------------------
      LOOP:  cpu time   76.2903: real time   76.6788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3059372E-06  (-0.9047099E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33987536
  -exchange      EXHF   =        88.53656292
  -V(xc)+E(xc)   XCENC  =       114.23994359
  PAW double counting   =      3732.56678835    -3742.08635434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486979
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195847 eV

  energy without entropy =      -94.63195847  energy(sigma->0) =      -94.63195847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time    8.3666: real time    8.3867
    SETDIJ:  cpu time    0.0088: real time    0.0088
    TRIAL :  cpu time   67.1054: real time   67.2691
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   76.4504: real time   76.6365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2852203E-06  (-0.8413397E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985020
  -exchange      EXHF   =        88.53656248
  -V(xc)+E(xc)   XCENC  =       114.23993145
  PAW double counting   =      3732.56674603    -3742.08631200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488267
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195876 eV

  energy without entropy =      -94.63195876  energy(sigma->0) =      -94.63195876
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time    8.3666: real time    8.3867
    SETDIJ:  cpu time    0.0031: real time    0.0032
    TRIAL :  cpu time   67.2341: real time   67.4538
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   76.5709: real time   76.8130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9695987E-07  (-0.9250965E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33997815
  -exchange      EXHF   =        88.53656633
  -V(xc)+E(xc)   XCENC  =       114.23997830
  PAW double counting   =      3732.56689816    -3742.08646443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66480503
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195866 eV

  energy without entropy =      -94.63195866  energy(sigma->0) =      -94.63195866
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time    8.3155: real time    8.4900
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.1764: real time   67.5359
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   76.4637: real time   77.0001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3896962E-06  (-0.7736329E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33975203
  -exchange      EXHF   =        88.53655950
  -V(xc)+E(xc)   XCENC  =       114.23991405
  PAW double counting   =      3732.56660049    -3742.08616622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66496022
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195827 eV

  energy without entropy =      -94.63195827  energy(sigma->0) =      -94.63195827
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time    8.3671: real time    8.3872
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   67.2327: real time   67.3970
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   76.5729: real time   76.7597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5147599E-06  (-0.6113138E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33997909
  -exchange      EXHF   =        88.53656606
  -V(xc)+E(xc)   XCENC  =       114.23995863
  PAW double counting   =      3732.56693412    -3742.08650033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66478434
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195879 eV

  energy without entropy =      -94.63195879  energy(sigma->0) =      -94.63195879
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time    8.3627: real time    8.3828
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   67.1297: real time   67.3415
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   76.4655: real time   76.6997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2466095E-08  (-0.7666630E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33995302
  -exchange      EXHF   =        88.53656531
  -V(xc)+E(xc)   XCENC  =       114.23997646
  PAW double counting   =      3732.56688577    -3742.08645199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66482748
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195879 eV

  energy without entropy =      -94.63195879  energy(sigma->0) =      -94.63195879
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time    8.3470: real time    8.3759
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.9103: real time   67.4149
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9671: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.2294: real time   76.7652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2193424E-06  (-0.7971152E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33969314
  -exchange      EXHF   =        88.53655773
  -V(xc)+E(xc)   XCENC  =       114.23990198
  PAW double counting   =      3732.56648396    -3742.08604960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66500566
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195857 eV

  energy without entropy =      -94.63195857  energy(sigma->0) =      -94.63195857
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time    8.3646: real time    8.3847
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   67.0742: real time   67.2378
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9673: real time    0.9697
    --------------------------------------------
      LOOP:  cpu time   76.4110: real time   76.5970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2012589E-06  (-0.7614321E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33999652
  -exchange      EXHF   =        88.53656669
  -V(xc)+E(xc)   XCENC  =       114.23998707
  PAW double counting   =      3732.56697369    -3742.08653989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66479597
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195877 eV

  energy without entropy =      -94.63195877  energy(sigma->0) =      -94.63195877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time    8.3662: real time    8.3861
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   67.2123: real time   67.4096
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   76.5491: real time   76.7687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2927077E-06  (-0.6687515E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33976599
  -exchange      EXHF   =        88.53656007
  -V(xc)+E(xc)   XCENC  =       114.23990771
  PAW double counting   =      3732.56656103    -3742.08612695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66494051
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195848 eV

  energy without entropy =      -94.63195848  energy(sigma->0) =      -94.63195848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time    8.3461: real time    8.3778
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.8350: real time   67.2038
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9674: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   76.1533: real time   76.5563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4160765E-06  (-0.7136999E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34000836
  -exchange      EXHF   =        88.53656710
  -V(xc)+E(xc)   XCENC  =       114.23998642
  PAW double counting   =      3732.56695717    -3742.08652350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66478388
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195889 eV

  energy without entropy =      -94.63195889  energy(sigma->0) =      -94.63195889
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time    8.2547: real time    8.4215
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   67.2933: real time   67.4571
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9661: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   76.5183: real time   76.8512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3016953E-06  (-0.7429731E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33974956
  -exchange      EXHF   =        88.53655946
  -V(xc)+E(xc)   XCENC  =       114.23992819
  PAW double counting   =      3732.56657169    -3742.08613749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66497704
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195859 eV

  energy without entropy =      -94.63195859  energy(sigma->0) =      -94.63195859
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time    8.3603: real time    8.3803
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   67.0933: real time   67.2850
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9576: real time    0.9738
    --------------------------------------------
      LOOP:  cpu time   76.4181: real time   76.6460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7290464E-07  (-0.5878279E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984393
  -exchange      EXHF   =        88.53656217
  -V(xc)+E(xc)   XCENC  =       114.23993706
  PAW double counting   =      3732.56670747    -3742.08627347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489413
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195867 eV

  energy without entropy =      -94.63195867  energy(sigma->0) =      -94.63195867
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time    8.3628: real time    8.3829
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   66.9987: real time   67.3742
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.3315: real time   76.7294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1590365E-06  (-0.6728193E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33995480
  -exchange      EXHF   =        88.53656557
  -V(xc)+E(xc)   XCENC  =       114.23997589
  PAW double counting   =      3732.56688869    -3742.08645486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66482546
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195882 eV

  energy without entropy =      -94.63195882  energy(sigma->0) =      -94.63195882
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time    8.3528: real time    8.3815
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   67.0923: real time   67.4097
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.4174: real time   76.7658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5821948E-07  (-0.6591951E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33978882
  -exchange      EXHF   =        88.53656062
  -V(xc)+E(xc)   XCENC  =       114.23991139
  PAW double counting   =      3732.56661196    -3742.08617783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66492223
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195877 eV

  energy without entropy =      -94.63195877  energy(sigma->0) =      -94.63195877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time    8.3613: real time    8.3813
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   67.2602: real time   67.4421
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9637: real time    0.9755
    --------------------------------------------
      LOOP:  cpu time   76.5921: real time   76.8058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1940084E-06  (-0.6345929E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33999842
  -exchange      EXHF   =        88.53656661
  -V(xc)+E(xc)   XCENC  =       114.23998162
  PAW double counting   =      3732.56695409    -3742.08652036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66478865
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195896 eV

  energy without entropy =      -94.63195896  energy(sigma->0) =      -94.63195896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time    8.3644: real time    8.3845
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   67.0741: real time   67.4475
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9665: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   76.4091: real time   76.8050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2471588E-06  (-0.5726575E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33980575
  -exchange      EXHF   =        88.53656105
  -V(xc)+E(xc)   XCENC  =       114.23992058
  PAW double counting   =      3732.56664536    -3742.08621125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66491485
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195871 eV

  energy without entropy =      -94.63195871  energy(sigma->0) =      -94.63195871
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time    8.3604: real time    8.3891
    SETDIJ:  cpu time    0.0035: real time    0.0036
    TRIAL :  cpu time   67.0453: real time   67.3812
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   76.3787: real time   76.7456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1861440E-06  (-0.5733708E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33994132
  -exchange      EXHF   =        88.53656520
  -V(xc)+E(xc)   XCENC  =       114.23997269
  PAW double counting   =      3732.56685222    -3742.08641839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483546
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time    8.4739: real time    8.4943
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   67.1565: real time   67.3239
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9629: real time    0.9773
    --------------------------------------------
      LOOP:  cpu time   76.5966: real time   76.7989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1582216E-06  (-0.5594280E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33980197
  -exchange      EXHF   =        88.53656085
  -V(xc)+E(xc)   XCENC  =       114.23992190
  PAW double counting   =      3732.56667026    -3742.08623611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66491984
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195874 eV

  energy without entropy =      -94.63195874  energy(sigma->0) =      -94.63195874
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time    8.3586: real time    8.3812
    SETDIJ:  cpu time    0.0006: real time    0.0006
    TRIAL :  cpu time   67.0111: real time   67.3832
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   76.3401: real time   76.7371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2486654E-06  (-0.6041513E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33996115
  -exchange      EXHF   =        88.53656540
  -V(xc)+E(xc)   XCENC  =       114.23998987
  PAW double counting   =      3732.56690106    -3742.08646727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483305
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195899 eV

  energy without entropy =      -94.63195899  energy(sigma->0) =      -94.63195899
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time    8.3612: real time    8.3897
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   67.0945: real time   67.4261
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.4243: real time   76.7867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2660445E-06  (-0.6031813E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33968742
  -exchange      EXHF   =        88.53655784
  -V(xc)+E(xc)   XCENC  =       114.23988770
  PAW double counting   =      3732.56642581    -3742.08599156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66499725
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195872 eV

  energy without entropy =      -94.63195872  energy(sigma->0) =      -94.63195872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time    8.3690: real time    8.3890
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   67.0952: real time   67.2584
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.1002: real time    1.1070
    --------------------------------------------
      LOOP:  cpu time   76.5677: real time   76.7576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2856996E-06  (-0.5205730E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34002396
  -exchange      EXHF   =        88.53656750
  -V(xc)+E(xc)   XCENC  =       114.24000089
  PAW double counting   =      3732.56700938    -3742.08657564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66478335
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195901 eV

  energy without entropy =      -94.63195901  energy(sigma->0) =      -94.63195901
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time    8.3613: real time    8.3814
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   67.0613: real time   67.4350
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9672: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   76.3927: real time   76.7890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5187740E-06  (-0.5945341E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33975267
  -exchange      EXHF   =        88.53655949
  -V(xc)+E(xc)   XCENC  =       114.23989788
  PAW double counting   =      3732.56655911    -3742.08612494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66494351
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195849 eV

  energy without entropy =      -94.63195849  energy(sigma->0) =      -94.63195849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time    8.3571: real time    8.3855
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   66.9765: real time   67.3194
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9659: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.3036: real time   76.6773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5665756E-06  (-0.6503148E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.34002295
  -exchange      EXHF   =        88.53656744
  -V(xc)+E(xc)   XCENC  =       114.23999295
  PAW double counting   =      3732.56696748    -3742.08653383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66477630
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195906 eV

  energy without entropy =      -94.63195906  energy(sigma->0) =      -94.63195906
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time    8.3740: real time    8.3941
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   67.1711: real time   67.3357
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9671: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.5162: real time   76.7032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4286239E-06  (-0.5661060E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33975642
  -exchange      EXHF   =        88.53655956
  -V(xc)+E(xc)   XCENC  =       114.23990305
  PAW double counting   =      3732.56659136    -3742.08615715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66494518
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195863 eV

  energy without entropy =      -94.63195863  energy(sigma->0) =      -94.63195863
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time    8.3612: real time    8.3813
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   67.0279: real time   67.3927
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   76.3580: real time   76.7452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3716359E-06  (-0.5871778E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33999644
  -exchange      EXHF   =        88.53656657
  -V(xc)+E(xc)   XCENC  =       114.23997216
  PAW double counting   =      3732.56695495    -3742.08652124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66478116
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195900 eV

  energy without entropy =      -94.63195900  energy(sigma->0) =      -94.63195900
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time    8.3499: real time    8.3790
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   67.0964: real time   67.4644
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.4177: real time   76.8171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2876004E-06  (-0.5490445E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988071
  -exchange      EXHF   =        88.53656334
  -V(xc)+E(xc)   XCENC  =       114.23995220
  PAW double counting   =      3732.56676864    -3742.08633469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487365
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195871 eV

  energy without entropy =      -94.63195871  energy(sigma->0) =      -94.63195871
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time    8.3574: real time    8.3774
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.4889: real time   67.6526
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9666: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   76.8187: real time   77.0048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1122030E-06  (-0.5638446E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982832
  -exchange      EXHF   =        88.53656167
  -V(xc)+E(xc)   XCENC  =       114.23993429
  PAW double counting   =      3732.56667729    -3742.08624329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490640
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195860 eV

  energy without entropy =      -94.63195860  energy(sigma->0) =      -94.63195860
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time    8.3582: real time    8.3782
    SETDIJ:  cpu time    0.0107: real time    0.0107
    TRIAL :  cpu time   67.0488: real time   67.2697
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.3854: real time   76.6289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2366255E-06  (-0.5973412E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991127
  -exchange      EXHF   =        88.53656405
  -V(xc)+E(xc)   XCENC  =       114.23996354
  PAW double counting   =      3732.56682080    -3742.08638689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485522
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195884 eV

  energy without entropy =      -94.63195884  energy(sigma->0) =      -94.63195884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time    8.2525: real time    8.4546
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.1583: real time   67.5292
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9677: real time    0.9700
    --------------------------------------------
      LOOP:  cpu time   76.3838: real time   76.9592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1511289E-06  (-0.5034290E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33981481
  -exchange      EXHF   =        88.53656144
  -V(xc)+E(xc)   XCENC  =       114.23993040
  PAW double counting   =      3732.56667085    -3742.08623680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66491592
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195869 eV

  energy without entropy =      -94.63195869  energy(sigma->0) =      -94.63195869
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time    8.3644: real time    8.3845
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   67.2492: real time   67.4120
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9671: real time    0.9695
    --------------------------------------------
      LOOP:  cpu time   76.5851: real time   76.7703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1652897E-06  (-0.5441730E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993535
  -exchange      EXHF   =        88.53656477
  -V(xc)+E(xc)   XCENC  =       114.23996374
  PAW double counting   =      3732.56683619    -3742.08640241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483194
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time    8.3682: real time    8.3883
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   67.5646: real time   67.7745
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9724: real time    0.9748
    --------------------------------------------
      LOOP:  cpu time   76.9104: real time   77.1428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3751802E-07  (-0.5116721E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984681
  -exchange      EXHF   =        88.53656217
  -V(xc)+E(xc)   XCENC  =       114.23994109
  PAW double counting   =      3732.56671822    -3742.08628415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489548
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195881 eV

  energy without entropy =      -94.63195881  energy(sigma->0) =      -94.63195881
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time    8.3482: real time    8.3805
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.9536: real time   67.4756
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.2722: real time   76.8287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4975027E-07  (-0.5191544E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986842
  -exchange      EXHF   =        88.53656279
  -V(xc)+E(xc)   XCENC  =       114.23994577
  PAW double counting   =      3732.56674996    -3742.08631599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487903
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195876 eV

  energy without entropy =      -94.63195876  energy(sigma->0) =      -94.63195876
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time    8.3596: real time    8.3805
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   67.3385: real time   67.5069
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9671: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.6684: real time   76.8601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1527496E-07  (-0.5313400E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988089
  -exchange      EXHF   =        88.53656337
  -V(xc)+E(xc)   XCENC  =       114.23994616
  PAW double counting   =      3732.56675937    -3742.08632542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486748
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195875 eV

  energy without entropy =      -94.63195875  energy(sigma->0) =      -94.63195875
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time    8.3698: real time    8.3907
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   67.3730: real time   67.5754
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   76.7129: real time   76.9385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3311015E-08  (-0.5436716E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33992956
  -exchange      EXHF   =        88.53656446
  -V(xc)+E(xc)   XCENC  =       114.23996121
  PAW double counting   =      3732.56682732    -3742.08639351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483483
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195875 eV

  energy without entropy =      -94.63195875  energy(sigma->0) =      -94.63195875
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time    8.3493: real time    8.3785
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   67.2167: real time   67.6011
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.5356: real time   76.9515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2448860E-07  (-0.5877465E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33981167
  -exchange      EXHF   =        88.53656129
  -V(xc)+E(xc)   XCENC  =       114.23994371
  PAW double counting   =      3732.56666687    -3742.08623278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66493234
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195878 eV

  energy without entropy =      -94.63195878  energy(sigma->0) =      -94.63195878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time    8.2608: real time    8.4272
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.1762: real time   67.3422
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.4075: real time   76.7428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5773836E-07  (-0.5631394E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982947
  -exchange      EXHF   =        88.53656181
  -V(xc)+E(xc)   XCENC  =       114.23992824
  PAW double counting   =      3732.56668743    -3742.08625338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489951
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195872 eV

  energy without entropy =      -94.63195872  energy(sigma->0) =      -94.63195872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time    8.3649: real time    8.3866
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   67.2258: real time   67.4134
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9535: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   76.5473: real time   76.7718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1352946E-06  (-0.5287382E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33997893
  -exchange      EXHF   =        88.53656614
  -V(xc)+E(xc)   XCENC  =       114.23998391
  PAW double counting   =      3732.56691212    -3742.08647843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66480983
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time    8.3648: real time    8.3849
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   67.1399: real time   67.5101
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   76.4716: real time   76.8642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1142107E-06  (-0.4984530E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33973246
  -exchange      EXHF   =        88.53655896
  -V(xc)+E(xc)   XCENC  =       114.23991455
  PAW double counting   =      3732.56654341    -3742.08610913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66498021
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195874 eV

  energy without entropy =      -94.63195874  energy(sigma->0) =      -94.63195874
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time    8.3568: real time    8.3854
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   67.6564: real time   67.9694
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9644: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.9829: real time   77.3269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1088774E-06  (-0.4905891E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990682
  -exchange      EXHF   =        88.53656403
  -V(xc)+E(xc)   XCENC  =       114.23995485
  PAW double counting   =      3732.56681342    -3742.08637952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485096
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time    8.3609: real time    8.3809
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   67.1886: real time   67.3791
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.5199: real time   76.7327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1740636E-07  (-0.5380086E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33992940
  -exchange      EXHF   =        88.53656467
  -V(xc)+E(xc)   XCENC  =       114.23995463
  PAW double counting   =      3732.56681601    -3742.08638222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66482868
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time    8.3663: real time    8.3864
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.1840: real time   67.5598
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.5202: real time   76.9186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5224138E-07  (-0.4737538E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986687
  -exchange      EXHF   =        88.53656288
  -V(xc)+E(xc)   XCENC  =       114.23994812
  PAW double counting   =      3732.56673894    -3742.08630496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488315
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195888 eV

  energy without entropy =      -94.63195888  energy(sigma->0) =      -94.63195888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time    8.3525: real time    8.3810
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   67.0835: real time   67.4168
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9656: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.4082: real time   76.7723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5100355E-07  (-0.4405737E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986127
  -exchange      EXHF   =        88.53656262
  -V(xc)+E(xc)   XCENC  =       114.23994085
  PAW double counting   =      3732.56671032    -3742.08627641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488110
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time    8.4026: real time    8.4229
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.2286: real time   67.4086
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   76.6038: real time   76.8064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1016679E-06  (-0.5522660E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990776
  -exchange      EXHF   =        88.53656371
  -V(xc)+E(xc)   XCENC  =       114.23996379
  PAW double counting   =      3732.56682567    -3742.08639174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485856
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195873 eV

  energy without entropy =      -94.63195873  energy(sigma->0) =      -94.63195873
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time    8.3496: real time    8.3801
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   67.2961: real time   67.6610
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.6156: real time   77.0134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1631452E-07  (-0.4689628E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979205
  -exchange      EXHF   =        88.53656077
  -V(xc)+E(xc)   XCENC  =       114.23993928
  PAW double counting   =      3732.56662836    -3742.08619419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66494704
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195871 eV

  energy without entropy =      -94.63195871  energy(sigma->0) =      -94.63195871
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time    8.3467: real time    8.3759
    SETDIJ:  cpu time    0.0058: real time    0.0059
    TRIAL :  cpu time   67.3630: real time   67.6944
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.6847: real time   77.0477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1373596E-06  (-0.4191055E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983926
  -exchange      EXHF   =        88.53656221
  -V(xc)+E(xc)   XCENC  =       114.23993111
  PAW double counting   =      3732.56667873    -3742.08624471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489308
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time    8.3671: real time    8.3872
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   67.3055: real time   67.4733
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.6447: real time   76.8350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1090198E-06  (-0.4982001E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33997829
  -exchange      EXHF   =        88.53656607
  -V(xc)+E(xc)   XCENC  =       114.23997623
  PAW double counting   =      3732.56690546    -3742.08647173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66480287
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195896 eV

  energy without entropy =      -94.63195896  energy(sigma->0) =      -94.63195896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time    8.3408: real time    8.3712
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.0878: real time   67.4492
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   76.4005: real time   76.7946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2936927E-06  (-0.3948568E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33980234
  -exchange      EXHF   =        88.53656095
  -V(xc)+E(xc)   XCENC  =       114.23992726
  PAW double counting   =      3732.56664975    -3742.08621564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66492480
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195867 eV

  energy without entropy =      -94.63195867  energy(sigma->0) =      -94.63195867
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time    8.3429: real time    8.3727
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   66.9506: real time   67.2977
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   76.2665: real time   76.6458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1734193E-06  (-0.4640428E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990523
  -exchange      EXHF   =        88.53656385
  -V(xc)+E(xc)   XCENC  =       114.23996084
  PAW double counting   =      3732.56679486    -3742.08636096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485836
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195884 eV

  energy without entropy =      -94.63195884  energy(sigma->0) =      -94.63195884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time    8.3686: real time    8.3887
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.5851: real time   67.7499
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.9246: real time   77.1117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1544959E-07  (-0.4871456E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985351
  -exchange      EXHF   =        88.53656243
  -V(xc)+E(xc)   XCENC  =       114.23994387
  PAW double counting   =      3732.56670694    -3742.08627301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489174
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195886 eV

  energy without entropy =      -94.63195886  energy(sigma->0) =      -94.63195886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time    8.4847: real time    8.5095
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   67.1502: real time   67.5143
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9571: real time    0.9715
    --------------------------------------------
      LOOP:  cpu time   76.5971: real time   77.0003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7909603E-07  (-0.4190983E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985866
  -exchange      EXHF   =        88.53656252
  -V(xc)+E(xc)   XCENC  =       114.23994100
  PAW double counting   =      3732.56673388    -3742.08629984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488383
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195878 eV

  energy without entropy =      -94.63195878  energy(sigma->0) =      -94.63195878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time    8.3617: real time    8.3818
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   67.2399: real time   67.5928
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.5689: real time   76.9442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1585222E-06  (-0.4242948E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991019
  -exchange      EXHF   =        88.53656403
  -V(xc)+E(xc)   XCENC  =       114.23994234
  PAW double counting   =      3732.56680154    -3742.08636763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483518
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195894 eV

  energy without entropy =      -94.63195894  energy(sigma->0) =      -94.63195894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time    8.3638: real time    8.3840
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   67.1561: real time   67.3196
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.4929: real time   76.6789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3971672E-07  (-0.4501187E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33996060
  -exchange      EXHF   =        88.53656552
  -V(xc)+E(xc)   XCENC  =       114.23998180
  PAW double counting   =      3732.56688059    -3742.08644682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66482562
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195898 eV

  energy without entropy =      -94.63195898  energy(sigma->0) =      -94.63195898
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time    8.3669: real time    8.3871
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.0740: real time   67.2938
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9490: real time    1.1106
    --------------------------------------------
      LOOP:  cpu time   76.3973: real time   76.7989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1509984E-06  (-0.4351217E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33972148
  -exchange      EXHF   =        88.53655869
  -V(xc)+E(xc)   XCENC  =       114.23990747
  PAW double counting   =      3732.56652321    -3742.08608895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66498392
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195882 eV

  energy without entropy =      -94.63195882  energy(sigma->0) =      -94.63195882
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time    8.3579: real time    8.3781
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   67.4016: real time   67.7818
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.7302: real time   77.1329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2778861E-06  (-0.4721468E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993077
  -exchange      EXHF   =        88.53656473
  -V(xc)+E(xc)   XCENC  =       114.23997212
  PAW double counting   =      3732.56684087    -3742.08640703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484518
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195910 eV

  energy without entropy =      -94.63195910  energy(sigma->0) =      -94.63195910
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time    8.3591: real time    8.3879
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.9159: real time   67.2868
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   76.2474: real time   76.6493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3015907E-06  (-0.4477541E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985259
  -exchange      EXHF   =        88.53656229
  -V(xc)+E(xc)   XCENC  =       114.23993627
  PAW double counting   =      3732.56671915    -3742.08628516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488492
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195880 eV

  energy without entropy =      -94.63195880  energy(sigma->0) =      -94.63195880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time    8.3551: real time    8.3836
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.0433: real time   67.3943
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   76.3688: real time   76.7507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1063077E-06  (-0.4485848E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990342
  -exchange      EXHF   =        88.53656388
  -V(xc)+E(xc)   XCENC  =       114.23996666
  PAW double counting   =      3732.56677892    -3742.08634506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486606
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195891 eV

  energy without entropy =      -94.63195891  energy(sigma->0) =      -94.63195891
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time    8.3655: real time    8.3855
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.3818: real time   67.5876
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.7193: real time   76.9475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1901153E-06  (-0.4683443E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33977578
  -exchange      EXHF   =        88.53656015
  -V(xc)+E(xc)   XCENC  =       114.23991780
  PAW double counting   =      3732.56660731    -3742.08617315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66494120
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195872 eV

  energy without entropy =      -94.63195872  energy(sigma->0) =      -94.63195872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time    8.3572: real time    8.3866
    SETDIJ:  cpu time    0.0046: real time    0.0047
    TRIAL :  cpu time   67.1159: real time   67.4909
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9669: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.4483: real time   76.8549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2644483E-06  (-0.4105321E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993956
  -exchange      EXHF   =        88.53656498
  -V(xc)+E(xc)   XCENC  =       114.23997026
  PAW double counting   =      3732.56684759    -3742.08641375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483467
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195898 eV

  energy without entropy =      -94.63195898  energy(sigma->0) =      -94.63195898
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time    8.3583: real time    8.3869
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   67.1209: real time   67.4689
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   76.4507: real time   76.8296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1196759E-07  (-0.4818558E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33987643
  -exchange      EXHF   =        88.53656304
  -V(xc)+E(xc)   XCENC  =       114.23994483
  PAW double counting   =      3732.56673857    -3742.08630465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487051
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195899 eV

  energy without entropy =      -94.63195899  energy(sigma->0) =      -94.63195899
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time    8.3635: real time    8.3836
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.0588: real time   67.2215
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9687
    --------------------------------------------
      LOOP:  cpu time   76.3958: real time   76.5811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3544665E-07  (-0.4825772E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984331
  -exchange      EXHF   =        88.53656211
  -V(xc)+E(xc)   XCENC  =       114.23993296
  PAW double counting   =      3732.56670026    -3742.08626627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489086
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195896 eV

  energy without entropy =      -94.63195896  energy(sigma->0) =      -94.63195896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time    8.3632: real time    8.3837
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   67.2141: real time   67.3777
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.5499: real time   76.7362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4965113E-07  (-0.4469114E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991267
  -exchange      EXHF   =        88.53656421
  -V(xc)+E(xc)   XCENC  =       114.23997304
  PAW double counting   =      3732.56681747    -3742.08638359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486352
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195891 eV

  energy without entropy =      -94.63195891  energy(sigma->0) =      -94.63195891
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time    8.3680: real time    8.3881
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   67.0529: real time   67.2168
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.3922: real time   76.5786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7030167E-07  (-0.4374533E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33978076
  -exchange      EXHF   =        88.53656053
  -V(xc)+E(xc)   XCENC  =       114.23992371
  PAW double counting   =      3732.56660647    -3742.08617230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66494264
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195884 eV

  energy without entropy =      -94.63195884  energy(sigma->0) =      -94.63195884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time    8.3636: real time    8.3837
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   67.0074: real time   67.1702
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   76.3418: real time   76.5271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8758616E-07  (-0.4798935E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33994229
  -exchange      EXHF   =        88.53656491
  -V(xc)+E(xc)   XCENC  =       114.23997173
  PAW double counting   =      3732.56683569    -3742.08640194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483319
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195893 eV

  energy without entropy =      -94.63195893  energy(sigma->0) =      -94.63195893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time    8.3589: real time    8.3789
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.1249: real time   67.2881
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9665: real time    0.9690
    --------------------------------------------
      LOOP:  cpu time   76.4559: real time   76.6416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2316669E-06  (-0.4960652E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33977193
  -exchange      EXHF   =        88.53656001
  -V(xc)+E(xc)   XCENC  =       114.23991180
  PAW double counting   =      3732.56658715    -3742.08615297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66493890
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195869 eV

  energy without entropy =      -94.63195869  energy(sigma->0) =      -94.63195869
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time    8.3647: real time    8.3849
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   67.1044: real time   67.2704
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   76.4406: real time   76.6292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3865448E-06  (-0.4674686E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33998134
  -exchange      EXHF   =        88.53656622
  -V(xc)+E(xc)   XCENC  =       114.23998685
  PAW double counting   =      3732.56691068    -3742.08647703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66481062
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195908 eV

  energy without entropy =      -94.63195908  energy(sigma->0) =      -94.63195908
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time    8.3712: real time    8.3913
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   67.0756: real time   67.2392
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.4194: real time   76.6053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2980169E-06  (-0.4522677E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33978538
  -exchange      EXHF   =        88.53656045
  -V(xc)+E(xc)   XCENC  =       114.23992691
  PAW double counting   =      3732.56662303    -3742.08618885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66494109
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195878 eV

  energy without entropy =      -94.63195878  energy(sigma->0) =      -94.63195878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time    8.3700: real time    8.3902
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   66.8856: real time   67.0495
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   76.2256: real time   76.4119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2172715E-06  (-0.4174258E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989334
  -exchange      EXHF   =        88.53656347
  -V(xc)+E(xc)   XCENC  =       114.23994306
  PAW double counting   =      3732.56675266    -3742.08631882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485218
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195900 eV

  energy without entropy =      -94.63195900  energy(sigma->0) =      -94.63195900
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time    8.3641: real time    8.3843
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   67.1844: real time   67.3487
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9659: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.5224: real time   76.7094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3578862E-07  (-0.5058098E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989785
  -exchange      EXHF   =        88.53656378
  -V(xc)+E(xc)   XCENC  =       114.23997319
  PAW double counting   =      3732.56680650    -3742.08637251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487823
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195896 eV

  energy without entropy =      -94.63195896  energy(sigma->0) =      -94.63195896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time    8.3636: real time    8.3836
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.0236: real time   67.1862
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9649: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   76.3583: real time   76.5432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1043850E-06  (-0.4719170E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33976989
  -exchange      EXHF   =        88.53656010
  -V(xc)+E(xc)   XCENC  =       114.23991425
  PAW double counting   =      3732.56658366    -3742.08614948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66494365
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195886 eV

  energy without entropy =      -94.63195886  energy(sigma->0) =      -94.63195886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time    8.3594: real time    8.3794
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   67.1333: real time   67.2969
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.4643: real time   76.6503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1478143E-06  (-0.4324453E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33996650
  -exchange      EXHF   =        88.53656556
  -V(xc)+E(xc)   XCENC  =       114.23997678
  PAW double counting   =      3732.56687775    -3742.08644402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66481474
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195901 eV

  energy without entropy =      -94.63195901  energy(sigma->0) =      -94.63195901
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time    8.3554: real time    8.3762
    SETDIJ:  cpu time    0.0028: real time    0.0029
    TRIAL :  cpu time   67.4238: real time   67.6070
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9644: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.7507: real time   76.9571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1407848E-06  (-0.5626480E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33980357
  -exchange      EXHF   =        88.53656096
  -V(xc)+E(xc)   XCENC  =       114.23992298
  PAW double counting   =      3732.56662287    -3742.08618878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66491947
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195887 eV

  energy without entropy =      -94.63195887  energy(sigma->0) =      -94.63195887
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time    8.3674: real time    8.3887
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.1009: real time   67.2740
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.4405: real time   76.6375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3352488E-07  (-0.4464814E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991870
  -exchange      EXHF   =        88.53656435
  -V(xc)+E(xc)   XCENC  =       114.23997292
  PAW double counting   =      3732.56682122    -3742.08638736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485748
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time    8.3593: real time    8.3804
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   67.0501: real time   67.2263
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9640: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   76.3800: real time   76.5799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1842959E-06  (-0.4488823E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979291
  -exchange      EXHF   =        88.53656071
  -V(xc)+E(xc)   XCENC  =       114.23991819
  PAW double counting   =      3732.56662007    -3742.08618594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66492498
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195872 eV

  energy without entropy =      -94.63195872  energy(sigma->0) =      -94.63195872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time    8.3626: real time    8.3838
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   67.1487: real time   67.3221
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9656: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.4813: real time   76.6783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3293521E-06  (-0.5385388E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33995241
  -exchange      EXHF   =        88.53656543
  -V(xc)+E(xc)   XCENC  =       114.23997335
  PAW double counting   =      3732.56685824    -3742.08642452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66482529
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195905 eV

  energy without entropy =      -94.63195905  energy(sigma->0) =      -94.63195905
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time    8.3567: real time    8.3783
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   67.0389: real time   67.2500
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9681
    --------------------------------------------
      LOOP:  cpu time   76.3653: real time   76.6003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2092456E-06  (-0.4875931E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983191
  -exchange      EXHF   =        88.53656183
  -V(xc)+E(xc)   XCENC  =       114.23993830
  PAW double counting   =      3732.56666744    -3742.08623343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490722
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195884 eV

  energy without entropy =      -94.63195884  energy(sigma->0) =      -94.63195884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time    8.3511: real time    8.3729
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   67.2434: real time   67.4193
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.5657: real time   76.7660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1188637E-06  (-0.4611358E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33987505
  -exchange      EXHF   =        88.53656292
  -V(xc)+E(xc)   XCENC  =       114.23994678
  PAW double counting   =      3732.56675210    -3742.08631810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487353
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195872 eV

  energy without entropy =      -94.63195872  energy(sigma->0) =      -94.63195872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time    8.3519: real time    8.3733
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.8030: real time   66.9743
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9685
    --------------------------------------------
      LOOP:  cpu time   76.1280: real time   76.3233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1411868E-06  (-0.4239137E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985049
  -exchange      EXHF   =        88.53656243
  -V(xc)+E(xc)   XCENC  =       114.23994246
  PAW double counting   =      3732.56671902    -3742.08628497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489345
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195886 eV

  energy without entropy =      -94.63195886  energy(sigma->0) =      -94.63195886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time    8.3566: real time    8.3783
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.9750: real time   67.1471
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9662: real time    0.9688
    --------------------------------------------
      LOOP:  cpu time   76.3040: real time   76.5005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6885330E-07  (-0.3876484E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993191
  -exchange      EXHF   =        88.53656467
  -V(xc)+E(xc)   XCENC  =       114.23997559
  PAW double counting   =      3732.56683996    -3742.08640611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484728
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195893 eV

  energy without entropy =      -94.63195893  energy(sigma->0) =      -94.63195893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time    8.3551: real time    8.3769
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.9144: real time   67.0878
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   76.2411: real time   76.4394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1528210E-06  (-0.3912894E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33975435
  -exchange      EXHF   =        88.53655956
  -V(xc)+E(xc)   XCENC  =       114.23991142
  PAW double counting   =      3732.56654909    -3742.08611489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66495575
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195877 eV

  energy without entropy =      -94.63195877  energy(sigma->0) =      -94.63195877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time    8.3517: real time    8.3736
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   66.9222: real time   67.1093
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9659: real time    0.9682
    --------------------------------------------
      LOOP:  cpu time   76.2475: real time   76.4588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2749589E-06  (-0.4278266E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33992926
  -exchange      EXHF   =        88.53656467
  -V(xc)+E(xc)   XCENC  =       114.23997867
  PAW double counting   =      3732.56682581    -3742.08639197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485313
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195905 eV

  energy without entropy =      -94.63195905  energy(sigma->0) =      -94.63195905
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time    8.3491: real time    8.3716
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   67.0030: real time   67.1901
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.3242: real time   76.5361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3409637E-06  (-0.4826623E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33981447
  -exchange      EXHF   =        88.53656123
  -V(xc)+E(xc)   XCENC  =       114.23991701
  PAW double counting   =      3732.56663041    -3742.08619639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490265
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195871 eV

  energy without entropy =      -94.63195871  energy(sigma->0) =      -94.63195871
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time    8.3565: real time    8.3788
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   67.0428: real time   67.2269
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.3717: real time   76.5807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3098339E-06  (-0.3691202E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33992697
  -exchange      EXHF   =        88.53656462
  -V(xc)+E(xc)   XCENC  =       114.23996543
  PAW double counting   =      3732.56684191    -3742.08640801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484216
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195902 eV

  energy without entropy =      -94.63195902  energy(sigma->0) =      -94.63195902
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time    8.3503: real time    8.3713
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   66.9349: real time   67.1097
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.2568: real time   76.4553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1494282E-06  (-0.4050381E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988963
  -exchange      EXHF   =        88.53656345
  -V(xc)+E(xc)   XCENC  =       114.23994816
  PAW double counting   =      3732.56676900    -3742.08633511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486090
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195887 eV

  energy without entropy =      -94.63195887  energy(sigma->0) =      -94.63195887
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time    8.3587: real time    8.3798
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   67.1235: real time   67.2924
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9637: real time    0.9660
    --------------------------------------------
      LOOP:  cpu time   76.4518: real time   76.6441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3930381E-07  (-0.4164493E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984019
  -exchange      EXHF   =        88.53656208
  -V(xc)+E(xc)   XCENC  =       114.23993036
  PAW double counting   =      3732.56669881    -3742.08626481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489131
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195891 eV

  energy without entropy =      -94.63195891  energy(sigma->0) =      -94.63195891
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time    8.3620: real time    8.3821
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.9118: real time   67.1447
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   76.2449: real time   76.5003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1624080E-06  (-0.4463907E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33995284
  -exchange      EXHF   =        88.53656526
  -V(xc)+E(xc)   XCENC  =       114.23997662
  PAW double counting   =      3732.56687190    -3742.08643808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66482808
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195907 eV

  energy without entropy =      -94.63195907  energy(sigma->0) =      -94.63195907
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time    8.2937: real time    8.4762
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.1167: real time   67.2804
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   76.3825: real time   76.7311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2900397E-06  (-0.4103585E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979343
  -exchange      EXHF   =        88.53656067
  -V(xc)+E(xc)   XCENC  =       114.23991598
  PAW double counting   =      3732.56662499    -3742.08619086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66492228
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195878 eV

  energy without entropy =      -94.63195878  energy(sigma->0) =      -94.63195878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time    8.3531: real time    8.3740
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.3145: real time   67.5137
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.6390: real time   76.8615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2153074E-06  (-0.3921239E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993991
  -exchange      EXHF   =        88.53656493
  -V(xc)+E(xc)   XCENC  =       114.23997568
  PAW double counting   =      3732.56686610    -3742.08643230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483964
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195900 eV

  energy without entropy =      -94.63195900  energy(sigma->0) =      -94.63195900
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time    8.3498: real time    8.3781
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.9253: real time   67.2986
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9652: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.2471: real time   76.6511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2183119E-06  (-0.4433632E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983461
  -exchange      EXHF   =        88.53656190
  -V(xc)+E(xc)   XCENC  =       114.23993491
  PAW double counting   =      3732.56666863    -3742.08623465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490111
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195878 eV

  energy without entropy =      -94.63195878  energy(sigma->0) =      -94.63195878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time    8.3476: real time    8.3809
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   67.0061: real time   67.3228
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9624: real time    0.9647
    --------------------------------------------
      LOOP:  cpu time   76.3233: real time   76.6757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7583230E-07  (-0.3934386E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986229
  -exchange      EXHF   =        88.53656275
  -V(xc)+E(xc)   XCENC  =       114.23994063
  PAW double counting   =      3732.56672784    -3742.08629387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488007
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time    8.4563: real time    8.4846
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.0075: real time   67.1988
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   76.4350: real time   76.6569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1684957E-06  (-0.4077179E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991570
  -exchange      EXHF   =        88.53656420
  -V(xc)+E(xc)   XCENC  =       114.23997147
  PAW double counting   =      3732.56682035    -3742.08638644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485907
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195902 eV

  energy without entropy =      -94.63195902  energy(sigma->0) =      -94.63195902
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time    8.3521: real time    8.3817
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   67.1226: real time   67.5254
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9644: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.4461: real time   76.8809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2265215E-06  (-0.4045787E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979792
  -exchange      EXHF   =        88.53656072
  -V(xc)+E(xc)   XCENC  =       114.23992815
  PAW double counting   =      3732.56663319    -3742.08619912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66492998
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195880 eV

  energy without entropy =      -94.63195880  energy(sigma->0) =      -94.63195880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time    8.3492: real time    8.3789
    SETDIJ:  cpu time    0.0025: real time    0.0026
    TRIAL :  cpu time   67.1061: real time   67.4312
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9671: real time    0.9695
    --------------------------------------------
      LOOP:  cpu time   76.4281: real time   76.7853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1913081E-06  (-0.3965182E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33987356
  -exchange      EXHF   =        88.53656289
  -V(xc)+E(xc)   XCENC  =       114.23995565
  PAW double counting   =      3732.56674594    -3742.08631196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488411
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195899 eV

  energy without entropy =      -94.63195899  energy(sigma->0) =      -94.63195899
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time    8.3657: real time    8.3858
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   67.5220: real time   67.6902
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.8588: real time   77.0495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1066956E-06  (-0.3966178E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983947
  -exchange      EXHF   =        88.53656220
  -V(xc)+E(xc)   XCENC  =       114.23993154
  PAW double counting   =      3732.56668085    -3742.08624687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489328
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195888 eV

  energy without entropy =      -94.63195888  energy(sigma->0) =      -94.63195888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time    8.3524: real time    8.3817
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   67.0458: real time   67.4226
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9626: real time    0.9649
    --------------------------------------------
      LOOP:  cpu time   76.3680: real time   76.7764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8487405E-08  (-0.3412450E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993664
  -exchange      EXHF   =        88.53656488
  -V(xc)+E(xc)   XCENC  =       114.23997425
  PAW double counting   =      3732.56685310    -3742.08641929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484134
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195889 eV

  energy without entropy =      -94.63195889  energy(sigma->0) =      -94.63195889
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time    8.3614: real time    8.3898
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.2433: real time   67.5787
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9626: real time    0.9650
    --------------------------------------------
      LOOP:  cpu time   76.5738: real time   76.9401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9990345E-08  (-0.4178039E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33981587
  -exchange      EXHF   =        88.53656129
  -V(xc)+E(xc)   XCENC  =       114.23992487
  PAW double counting   =      3732.56663771    -3742.08620371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490932
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195888 eV

  energy without entropy =      -94.63195888  energy(sigma->0) =      -94.63195888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time    8.3605: real time    8.3828
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.1967: real time   67.3614
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9663
    --------------------------------------------
      LOOP:  cpu time   76.5283: real time   76.7177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3724517E-07  (-0.3725349E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989099
  -exchange      EXHF   =        88.53656353
  -V(xc)+E(xc)   XCENC  =       114.23995368
  PAW double counting   =      3732.56677300    -3742.08633908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486521
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195892 eV

  energy without entropy =      -94.63195892  energy(sigma->0) =      -94.63195892
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time    8.4052: real time    8.4290
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.1740: real time   67.4163
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.5502: real time   76.8186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7237304E-08  (-0.4365611E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990162
  -exchange      EXHF   =        88.53656386
  -V(xc)+E(xc)   XCENC  =       114.23995975
  PAW double counting   =      3732.56678952    -3742.08635569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486088
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195891 eV

  energy without entropy =      -94.63195891  energy(sigma->0) =      -94.63195891
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time    8.3599: real time    8.3799
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.9900: real time   67.2047
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9642: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.3216: real time   76.5587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9698397E-08  (-0.4765204E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33981162
  -exchange      EXHF   =        88.53656128
  -V(xc)+E(xc)   XCENC  =       114.23993742
  PAW double counting   =      3732.56665276    -3742.08621865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66492623
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time    8.3575: real time    8.3799
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.9035: real time   67.3057
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9631: real time    0.9655
    --------------------------------------------
      LOOP:  cpu time   76.2303: real time   76.6573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6388655E-07  (-0.3430679E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985629
  -exchange      EXHF   =        88.53656266
  -V(xc)+E(xc)   XCENC  =       114.23994249
  PAW double counting   =      3732.56671672    -3742.08628275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488782
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time    8.3543: real time    8.3840
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.0805: real time   67.4239
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.4066: real time   76.7821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3693049E-07  (-0.3628283E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33992584
  -exchange      EXHF   =        88.53656441
  -V(xc)+E(xc)   XCENC  =       114.23997048
  PAW double counting   =      3732.56682311    -3742.08638926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484793
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195887 eV

  energy without entropy =      -94.63195887  energy(sigma->0) =      -94.63195887
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time    8.3635: real time    8.3836
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.2342: real time   67.4272
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9640: real time    0.9663
    --------------------------------------------
      LOOP:  cpu time   76.5680: real time   76.7834

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6248956E-07  (-0.3730610E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33980138
  -exchange      EXHF   =        88.53656084
  -V(xc)+E(xc)   XCENC  =       114.23991994
  PAW double counting   =      3732.56661218    -3742.08617812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66491841
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195881 eV

  energy without entropy =      -94.63195881  energy(sigma->0) =      -94.63195881
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time    8.3595: real time    8.3797
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.0683: real time   67.4478
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9634: real time    0.9658
    --------------------------------------------
      LOOP:  cpu time   76.3992: real time   76.8012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208664E-06  (-0.3881884E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33992140
  -exchange      EXHF   =        88.53656443
  -V(xc)+E(xc)   XCENC  =       114.23997237
  PAW double counting   =      3732.56681799    -3742.08638411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485437
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195893 eV

  energy without entropy =      -94.63195893  energy(sigma->0) =      -94.63195893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time    8.3565: real time    8.3851
    SETDIJ:  cpu time    0.0023: real time    0.0024
    TRIAL :  cpu time   67.1228: real time   67.4800
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9617: real time    0.9647
    --------------------------------------------
      LOOP:  cpu time   76.4468: real time   76.8354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1110507E-06  (-0.3410889E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33981211
  -exchange      EXHF   =        88.53656121
  -V(xc)+E(xc)   XCENC  =       114.23993159
  PAW double counting   =      3732.56665050    -3742.08621641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66491975
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195882 eV

  energy without entropy =      -94.63195882  energy(sigma->0) =      -94.63195882
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time    8.4078: real time    8.4297
    SETDIJ:  cpu time    0.0039: real time    0.0040
    TRIAL :  cpu time   67.3519: real time   67.5431
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.7320: real time   76.9475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1448507E-06  (-0.3181116E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988303
  -exchange      EXHF   =        88.53656334
  -V(xc)+E(xc)   XCENC  =       114.23996444
  PAW double counting   =      3732.56675539    -3742.08632145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488382
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195896 eV

  energy without entropy =      -94.63195896  energy(sigma->0) =      -94.63195896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time    8.3573: real time    8.3921
    SETDIJ:  cpu time    0.0061: real time    0.0061
    TRIAL :  cpu time   66.8870: real time   67.2752
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9633: real time    0.9658
    --------------------------------------------
      LOOP:  cpu time   76.2164: real time   76.6418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1784169E-06  (-0.3346829E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33981500
  -exchange      EXHF   =        88.53656137
  -V(xc)+E(xc)   XCENC  =       114.23991863
  PAW double counting   =      3732.56663821    -3742.08620417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490399
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195879 eV

  energy without entropy =      -94.63195879  energy(sigma->0) =      -94.63195879
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time    8.3571: real time    8.3886
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.0950: real time   67.4488
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   76.4234: real time   76.8111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2894017E-06  (-0.3333914E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33996521
  -exchange      EXHF   =        88.53656565
  -V(xc)+E(xc)   XCENC  =       114.23998927
  PAW double counting   =      3732.56687600    -3742.08644229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66482865
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195907 eV

  energy without entropy =      -94.63195907  energy(sigma->0) =      -94.63195907
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time    8.3695: real time    8.3901
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   67.4214: real time   67.6113
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.7621: real time   76.9750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2710140E-06  (-0.3181766E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33976343
  -exchange      EXHF   =        88.53655977
  -V(xc)+E(xc)   XCENC  =       114.23990769
  PAW double counting   =      3732.56656770    -3742.08613350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66494318
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195880 eV

  energy without entropy =      -94.63195880  energy(sigma->0) =      -94.63195880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time    8.3567: real time    8.3912
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.0341: real time   67.4681
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9636: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   76.3610: real time   76.8319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2476954E-06  (-0.3081116E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33992898
  -exchange      EXHF   =        88.53656458
  -V(xc)+E(xc)   XCENC  =       114.23997193
  PAW double counting   =      3732.56682811    -3742.08639434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484651
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195905 eV

  energy without entropy =      -94.63195905  energy(sigma->0) =      -94.63195905
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time    8.3378: real time    8.3741
    SETDIJ:  cpu time    0.0028: real time    0.0029
    TRIAL :  cpu time   67.4327: real time   67.8187
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9640: real time    0.9663
    --------------------------------------------
      LOOP:  cpu time   76.7405: real time   77.1651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2053916E-06  (-0.3483436E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984258
  -exchange      EXHF   =        88.53656212
  -V(xc)+E(xc)   XCENC  =       114.23995080
  PAW double counting   =      3732.56669807    -3742.08626404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490937
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time    8.3607: real time    8.3816
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.9974: real time   67.1669
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9628: real time    0.9651
    --------------------------------------------
      LOOP:  cpu time   76.3272: real time   76.5199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6818800E-07  (-0.3186087E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979878
  -exchange      EXHF   =        88.53656087
  -V(xc)+E(xc)   XCENC  =       114.23993043
  PAW double counting   =      3732.56661578    -3742.08618172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66493152
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195878 eV

  energy without entropy =      -94.63195878  energy(sigma->0) =      -94.63195878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time    8.4907: real time    8.5159
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   66.9929: real time   67.3721
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9624: real time    0.9649
    --------------------------------------------
      LOOP:  cpu time   76.4521: real time   76.8590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1604571E-06  (-0.3023754E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990309
  -exchange      EXHF   =        88.53656385
  -V(xc)+E(xc)   XCENC  =       114.23995101
  PAW double counting   =      3732.56677849    -3742.08634458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485077
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195894 eV

  energy without entropy =      -94.63195894  energy(sigma->0) =      -94.63195894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time    8.3469: real time    8.3805
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   67.1983: real time   67.6253
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9628: real time    0.9651
    --------------------------------------------
      LOOP:  cpu time   76.5141: real time   76.9771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1724402E-08  (-0.3489878E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990412
  -exchange      EXHF   =        88.53656394
  -V(xc)+E(xc)   XCENC  =       114.23996441
  PAW double counting   =      3732.56678630    -3742.08635243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486319
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195894 eV

  energy without entropy =      -94.63195894  energy(sigma->0) =      -94.63195894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time    8.3663: real time    8.3870
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   67.2220: real time   67.4063
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9617: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.5541: real time   76.7641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9310770E-07  (-0.4280074E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982555
  -exchange      EXHF   =        88.53656161
  -V(xc)+E(xc)   XCENC  =       114.23991980
  PAW double counting   =      3732.56665446    -3742.08622041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489491
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195884 eV

  energy without entropy =      -94.63195884  energy(sigma->0) =      -94.63195884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time    8.3598: real time    8.3869
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.3495: real time   67.6185
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9528: real time    1.1179
    --------------------------------------------
      LOOP:  cpu time   76.6686: real time   77.1299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1538488E-06  (-0.4132846E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993714
  -exchange      EXHF   =        88.53656490
  -V(xc)+E(xc)   XCENC  =       114.23997081
  PAW double counting   =      3732.56684635    -3742.08641257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483751
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195900 eV

  energy without entropy =      -94.63195900  energy(sigma->0) =      -94.63195900
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time    8.3638: real time    8.3838
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   67.1384: real time   67.5052
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   76.4728: real time   76.8619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1196609E-06  (-0.3621017E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983789
  -exchange      EXHF   =        88.53656204
  -V(xc)+E(xc)   XCENC  =       114.23994684
  PAW double counting   =      3732.56667047    -3742.08623645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66491003
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195888 eV

  energy without entropy =      -94.63195888  energy(sigma->0) =      -94.63195888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time    8.3642: real time    8.3843
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.2825: real time   67.4635
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9619: real time    0.9642
    --------------------------------------------
      LOOP:  cpu time   76.6153: real time   76.8188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2759862E-08  (-0.3283266E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982338
  -exchange      EXHF   =        88.53656157
  -V(xc)+E(xc)   XCENC  =       114.23993133
  PAW double counting   =      3732.56665930    -3742.08622524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490860
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195888 eV

  energy without entropy =      -94.63195888  energy(sigma->0) =      -94.63195888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time    8.3615: real time    8.3817
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.0930: real time   67.3300
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9607: real time    0.9632
    --------------------------------------------
      LOOP:  cpu time   76.4228: real time   76.6825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2115712E-07  (-0.3262499E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991153
  -exchange      EXHF   =        88.53656408
  -V(xc)+E(xc)   XCENC  =       114.23995132
  PAW double counting   =      3732.56682268    -3742.08638883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484277
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time    8.3595: real time    8.3824
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.0475: real time   67.6014
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   76.3776: real time   76.9574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4397452E-07  (-0.3826301E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991626
  -exchange      EXHF   =        88.53656439
  -V(xc)+E(xc)   XCENC  =       114.23996985
  PAW double counting   =      3732.56680101    -3742.08636716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485694
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195894 eV

  energy without entropy =      -94.63195894  energy(sigma->0) =      -94.63195894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time    8.3647: real time    8.3868
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.1280: real time   67.2969
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.4639: real time   76.6572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1964258E-06  (-0.3380935E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33978203
  -exchange      EXHF   =        88.53656037
  -V(xc)+E(xc)   XCENC  =       114.23991558
  PAW double counting   =      3732.56660772    -3742.08617355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66493298
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195874 eV

  energy without entropy =      -94.63195874  energy(sigma->0) =      -94.63195874
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time    8.3666: real time    8.3870
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   69.0126: real time   69.2479
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   78.3511: real time   78.6091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2496827E-06  (-0.3338964E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993875
  -exchange      EXHF   =        88.53656489
  -V(xc)+E(xc)   XCENC  =       114.23997805
  PAW double counting   =      3732.56684018    -3742.08640638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484314
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195899 eV

  energy without entropy =      -94.63195899  energy(sigma->0) =      -94.63195899
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time    8.3532: real time    8.3841
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   67.2131: real time   67.5766
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8823: real time    1.0492
    --------------------------------------------
      LOOP:  cpu time   76.4543: real time   77.0156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1702660E-06  (-0.3321634E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33980175
  -exchange      EXHF   =        88.53656095
  -V(xc)+E(xc)   XCENC  =       114.23993415
  PAW double counting   =      3732.56661961    -3742.08618551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66493243
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195882 eV

  energy without entropy =      -94.63195882  energy(sigma->0) =      -94.63195882
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time    8.3629: real time    8.3830
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   67.2019: real time   67.4199
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.5322: real time   76.7725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5700713E-08  (-0.3033617E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985168
  -exchange      EXHF   =        88.53656235
  -V(xc)+E(xc)   XCENC  =       114.23994257
  PAW double counting   =      3732.56670562    -3742.08627156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489230
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time    8.3663: real time    8.3864
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.1851: real time   67.3858
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9991: real time    1.0016
    --------------------------------------------
      LOOP:  cpu time   76.5592: real time   76.7824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9695214E-07  (-0.3157597E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988868
  -exchange      EXHF   =        88.53656342
  -V(xc)+E(xc)   XCENC  =       114.23996227
  PAW double counting   =      3732.56675468    -3742.08632076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487601
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195893 eV

  energy without entropy =      -94.63195893  energy(sigma->0) =      -94.63195893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time    8.3521: real time    8.3821
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.9353: real time   67.3137
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9599: real time    0.9724
    --------------------------------------------
      LOOP:  cpu time   76.2530: real time   76.6739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1246071E-06  (-0.2904744E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983548
  -exchange      EXHF   =        88.53656182
  -V(xc)+E(xc)   XCENC  =       114.23993741
  PAW double counting   =      3732.56667391    -3742.08623986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490276
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195880 eV

  energy without entropy =      -94.63195880  energy(sigma->0) =      -94.63195880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time    8.3620: real time    8.3821
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.1106: real time   67.4250
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9629: real time    0.9652
    --------------------------------------------
      LOOP:  cpu time   76.4410: real time   76.7778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1491635E-06  (-0.2620719E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985701
  -exchange      EXHF   =        88.53656255
  -V(xc)+E(xc)   XCENC  =       114.23994549
  PAW double counting   =      3732.56671712    -3742.08628317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489009
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195895 eV

  energy without entropy =      -94.63195895  energy(sigma->0) =      -94.63195895
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time    8.3645: real time    8.3845
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.2292: real time   67.4190
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.5662: real time   76.7784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1801118E-07  (-0.2786942E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990129
  -exchange      EXHF   =        88.53656380
  -V(xc)+E(xc)   XCENC  =       114.23996639
  PAW double counting   =      3732.56677175    -3742.08633790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486787
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195897 eV

  energy without entropy =      -94.63195897  energy(sigma->0) =      -94.63195897
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time    8.3631: real time    8.3929
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.8593: real time   67.2290
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9611: real time    0.9735
    --------------------------------------------
      LOOP:  cpu time   76.1898: real time   76.6017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1159879E-06  (-0.2800613E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33980380
  -exchange      EXHF   =        88.53656105
  -V(xc)+E(xc)   XCENC  =       114.23992816
  PAW double counting   =      3732.56661687    -3742.08618277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66492451
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time    8.3649: real time    8.3849
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.9658: real time   67.2874
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   76.3011: real time   76.6450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7829067E-07  (-0.2945821E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988999
  -exchange      EXHF   =        88.53656348
  -V(xc)+E(xc)   XCENC  =       114.23996316
  PAW double counting   =      3732.56675566    -3742.08632173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487567
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195893 eV

  energy without entropy =      -94.63195893  energy(sigma->0) =      -94.63195893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time    8.4078: real time    8.4280
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   67.0795: real time   67.2571
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   76.4585: real time   76.6587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2291608E-07  (-0.3317796E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984997
  -exchange      EXHF   =        88.53656220
  -V(xc)+E(xc)   XCENC  =       114.23995241
  PAW double counting   =      3732.56668498    -3742.08625098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490370
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195891 eV

  energy without entropy =      -94.63195891  energy(sigma->0) =      -94.63195891
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time    8.3482: real time    8.3809
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.0209: real time   67.3846
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9575: real time    0.9706
    --------------------------------------------
      LOOP:  cpu time   76.3325: real time   76.7420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7166727E-07  (-0.3098713E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33981530
  -exchange      EXHF   =        88.53656127
  -V(xc)+E(xc)   XCENC  =       114.23991650
  PAW double counting   =      3732.56663426    -3742.08620020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490152
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195884 eV

  energy without entropy =      -94.63195884  energy(sigma->0) =      -94.63195884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time    8.3702: real time    8.3904
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   66.9900: real time   67.3297
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9667: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.3328: real time   76.6951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1445542E-06  (-0.2459942E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33994831
  -exchange      EXHF   =        88.53656524
  -V(xc)+E(xc)   XCENC  =       114.23998399
  PAW double counting   =      3732.56684961    -3742.08641582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483985
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195898 eV

  energy without entropy =      -94.63195898  energy(sigma->0) =      -94.63195898
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time    8.3669: real time    8.3869
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.2443: real time   67.4119
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9642: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.5816: real time   76.7716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1166168E-06  (-0.2626192E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982946
  -exchange      EXHF   =        88.53656158
  -V(xc)+E(xc)   XCENC  =       114.23992749
  PAW double counting   =      3732.56666324    -3742.08622921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489866
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195886 eV

  energy without entropy =      -94.63195886  energy(sigma->0) =      -94.63195886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time    8.3602: real time    8.3895
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   67.1247: real time   67.4981
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9569: real time    0.9592
    --------------------------------------------
      LOOP:  cpu time   76.4488: real time   76.8538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6250775E-07  (-0.2564501E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33987835
  -exchange      EXHF   =        88.53656320
  -V(xc)+E(xc)   XCENC  =       114.23995946
  PAW double counting   =      3732.56673355    -3742.08629961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488333
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195893 eV

  energy without entropy =      -94.63195893  energy(sigma->0) =      -94.63195893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time    8.3603: real time    8.3825
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.1406: real time   67.4846
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   76.4724: real time   76.8409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9650512E-07  (-0.2648008E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982753
  -exchange      EXHF   =        88.53656168
  -V(xc)+E(xc)   XCENC  =       114.23993053
  PAW double counting   =      3732.56666555    -3742.08623151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490371
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time    8.3708: real time    8.3909
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.2199: real time   67.3832
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9635: real time    0.9658
    --------------------------------------------
      LOOP:  cpu time   76.5604: real time   76.7461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1510944E-06  (-0.2671621E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991550
  -exchange      EXHF   =        88.53656417
  -V(xc)+E(xc)   XCENC  =       114.23996581
  PAW double counting   =      3732.56680306    -3742.08636924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485344
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195898 eV

  energy without entropy =      -94.63195898  energy(sigma->0) =      -94.63195898
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time    8.4015: real time    8.4255
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.9428: real time   67.3262
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9642: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.3151: real time   76.7248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1046169E-06  (-0.2762562E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985151
  -exchange      EXHF   =        88.53656241
  -V(xc)+E(xc)   XCENC  =       114.23994152
  PAW double counting   =      3732.56670281    -3742.08626884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489143
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195888 eV

  energy without entropy =      -94.63195888  energy(sigma->0) =      -94.63195888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time    8.3658: real time    8.3859
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.9946: real time   67.3489
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9642: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.3304: real time   76.7072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2224760E-07  (-0.2723682E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985546
  -exchange      EXHF   =        88.53656246
  -V(xc)+E(xc)   XCENC  =       114.23995616
  PAW double counting   =      3732.56671711    -3742.08628312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490217
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time    8.3632: real time    8.3844
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.1942: real time   67.3697
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   76.5296: real time   76.7288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2267825E-08  (-0.2217657E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984134
  -exchange      EXHF   =        88.53656203
  -V(xc)+E(xc)   XCENC  =       114.23992991
  PAW double counting   =      3732.56668003    -3742.08624603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488961
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195886 eV

  energy without entropy =      -94.63195886  energy(sigma->0) =      -94.63195886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time    8.3667: real time    8.3869
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.1486: real time   67.5184
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9663
    --------------------------------------------
      LOOP:  cpu time   76.4857: real time   76.8782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518270E-06  (-0.2276805E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990712
  -exchange      EXHF   =        88.53656394
  -V(xc)+E(xc)   XCENC  =       114.23996587
  PAW double counting   =      3732.56678909    -3742.08635520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486176
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195901 eV

  energy without entropy =      -94.63195901  energy(sigma->0) =      -94.63195901
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time    8.3618: real time    8.3821
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   67.0655: real time   67.4279
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.4019: real time   76.7869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9172618E-07  (-0.2578679E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984864
  -exchange      EXHF   =        88.53656225
  -V(xc)+E(xc)   XCENC  =       114.23994369
  PAW double counting   =      3732.56668354    -3742.08624957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489636
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195892 eV

  energy without entropy =      -94.63195892  energy(sigma->0) =      -94.63195892
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time    8.3607: real time    8.3807
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   67.1823: real time   67.3460
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   76.5152: real time   76.7012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2013257E-07  (-0.2638253E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985778
  -exchange      EXHF   =        88.53656254
  -V(xc)+E(xc)   XCENC  =       114.23994084
  PAW double counting   =      3732.56671391    -3742.08627988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488473
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195894 eV

  energy without entropy =      -94.63195894  energy(sigma->0) =      -94.63195894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time    8.3574: real time    8.3776
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.1613: real time   67.3825
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9656: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.4906: real time   76.7343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1133412E-07  (-0.2335667E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988678
  -exchange      EXHF   =        88.53656336
  -V(xc)+E(xc)   XCENC  =       114.23996045
  PAW double counting   =      3732.56675976    -3742.08632586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487604
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195895 eV

  energy without entropy =      -94.63195895  energy(sigma->0) =      -94.63195895
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time    8.3104: real time    8.4932
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   66.8789: real time   67.2549
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9640: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   76.1572: real time   76.7184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1487479E-07  (-0.2277311E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984790
  -exchange      EXHF   =        88.53656209
  -V(xc)+E(xc)   XCENC  =       114.23994283
  PAW double counting   =      3732.56668361    -3742.08624963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489609
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195893 eV

  energy without entropy =      -94.63195893  energy(sigma->0) =      -94.63195893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time    8.3644: real time    8.3844
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.1441: real time   67.3081
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9633: real time    0.9656
    --------------------------------------------
      LOOP:  cpu time   76.4778: real time   76.6642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2759543E-07  (-0.2533895E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984051
  -exchange      EXHF   =        88.53656212
  -V(xc)+E(xc)   XCENC  =       114.23994286
  PAW double counting   =      3732.56668433    -3742.08625033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490360
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195896 eV

  energy without entropy =      -94.63195896  energy(sigma->0) =      -94.63195896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time    8.3605: real time    8.3806
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   67.1604: real time   67.3711
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9637: real time    0.9660
    --------------------------------------------
      LOOP:  cpu time   76.4902: real time   76.7234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2231855E-07  (-0.2422934E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988181
  -exchange      EXHF   =        88.53656321
  -V(xc)+E(xc)   XCENC  =       114.23995489
  PAW double counting   =      3732.56674820    -3742.08631429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487534
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195898 eV

  energy without entropy =      -94.63195898  energy(sigma->0) =      -94.63195898
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time    8.3537: real time    8.3868
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   66.9592: real time   67.2650
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9650: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   76.2848: real time   76.6261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3615469E-07  (-0.2411796E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986331
  -exchange      EXHF   =        88.53656265
  -V(xc)+E(xc)   XCENC  =       114.23993809
  PAW double counting   =      3732.56671294    -3742.08627903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487644
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195895 eV

  energy without entropy =      -94.63195895  energy(sigma->0) =      -94.63195895
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time    8.3928: real time    8.4171
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   67.1770: real time   67.5625
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.5414: real time   76.9535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2127399E-07  (-0.2487920E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989254
  -exchange      EXHF   =        88.53656353
  -V(xc)+E(xc)   XCENC  =       114.23996253
  PAW double counting   =      3732.56676976    -3742.08633583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487254
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195893 eV

  energy without entropy =      -94.63195893  energy(sigma->0) =      -94.63195893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time    8.3556: real time    8.3842
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.8579: real time   67.2059
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   76.1824: real time   76.5614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6212440E-07  (-0.2597951E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984800
  -exchange      EXHF   =        88.53656211
  -V(xc)+E(xc)   XCENC  =       114.23994970
  PAW double counting   =      3732.56668781    -3742.08625379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490284
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195886 eV

  energy without entropy =      -94.63195886  energy(sigma->0) =      -94.63195886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time    8.3708: real time    8.3910
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.2389: real time   67.4032
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   76.5785: real time   76.7653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5111815E-08  (-0.2515718E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983302
  -exchange      EXHF   =        88.53656176
  -V(xc)+E(xc)   XCENC  =       114.23992894
  PAW double counting   =      3732.56666801    -3742.08623399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489672
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195886 eV

  energy without entropy =      -94.63195886  energy(sigma->0) =      -94.63195886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time    8.3618: real time    8.3819
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   67.1726: real time   67.4727
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   76.5056: real time   76.8282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1122207E-06  (-0.2249465E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989040
  -exchange      EXHF   =        88.53656361
  -V(xc)+E(xc)   XCENC  =       114.23996706
  PAW double counting   =      3732.56676653    -3742.08633260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487933
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195897 eV

  energy without entropy =      -94.63195897  energy(sigma->0) =      -94.63195897
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time    8.3658: real time    8.3858
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   67.2678: real time   67.4581
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.6048: real time   76.8175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1164021E-06  (-0.2215353E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985016
  -exchange      EXHF   =        88.53656225
  -V(xc)+E(xc)   XCENC  =       114.23994181
  PAW double counting   =      3732.56669196    -3742.08625799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489288
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time    8.3493: real time    8.3804
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.9279: real time   67.2918
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9640: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.2488: real time   76.6463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2775369E-07  (-0.2022599E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986019
  -exchange      EXHF   =        88.53656259
  -V(xc)+E(xc)   XCENC  =       114.23995423
  PAW double counting   =      3732.56671480    -3742.08628081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489566
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195888 eV

  energy without entropy =      -94.63195888  energy(sigma->0) =      -94.63195888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time    8.3527: real time    8.3823
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.9426: real time   67.2651
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9640: real time    0.9663
    --------------------------------------------
      LOOP:  cpu time   76.2653: real time   76.6196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1637000E-07  (-0.2335731E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983453
  -exchange      EXHF   =        88.53656185
  -V(xc)+E(xc)   XCENC  =       114.23992344
  PAW double counting   =      3732.56665165    -3742.08621767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488980
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time    8.4105: real time    8.4310
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.1246: real time   67.3051
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9694
    --------------------------------------------
      LOOP:  cpu time   76.5086: real time   76.7118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1016638E-06  (-0.1991809E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993637
  -exchange      EXHF   =        88.53656491
  -V(xc)+E(xc)   XCENC  =       114.23998048
  PAW double counting   =      3732.56684863    -3742.08641479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484801
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195900 eV

  energy without entropy =      -94.63195900  energy(sigma->0) =      -94.63195900
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time    8.3556: real time    8.3862
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   66.8324: real time   67.2027
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.1578: real time   76.5610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2126362E-06  (-0.2362907E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982568
  -exchange      EXHF   =        88.53656163
  -V(xc)+E(xc)   XCENC  =       114.23993091
  PAW double counting   =      3732.56665545    -3742.08622141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490585
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195879 eV

  energy without entropy =      -94.63195879  energy(sigma->0) =      -94.63195879
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time    8.3548: real time    8.3841
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.9898: real time   67.3203
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9683: real time    0.9707
    --------------------------------------------
      LOOP:  cpu time   76.3176: real time   76.6797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1022745E-06  (-0.2249454E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986922
  -exchange      EXHF   =        88.53656274
  -V(xc)+E(xc)   XCENC  =       114.23994864
  PAW double counting   =      3732.56672443    -3742.08629052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488112
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195889 eV

  energy without entropy =      -94.63195889  energy(sigma->0) =      -94.63195889
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time    8.3674: real time    8.3876
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.1828: real time   67.3509
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   76.5212: real time   76.7119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3053765E-07  (-0.2012960E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988119
  -exchange      EXHF   =        88.53656327
  -V(xc)+E(xc)   XCENC  =       114.23995788
  PAW double counting   =      3732.56675119    -3742.08631726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487897
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195892 eV

  energy without entropy =      -94.63195892  energy(sigma->0) =      -94.63195892
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time    8.3525: real time    8.3845
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   67.1317: real time   67.4956
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9649: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   76.4563: real time   76.8546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9610358E-07  (-0.2136352E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982467
  -exchange      EXHF   =        88.53656167
  -V(xc)+E(xc)   XCENC  =       114.23992382
  PAW double counting   =      3732.56665702    -3742.08622295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489987
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195882 eV

  energy without entropy =      -94.63195882  energy(sigma->0) =      -94.63195882
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time    8.3574: real time    8.3869
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.1320: real time   67.4789
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9660: real time    0.9683
    --------------------------------------------
      LOOP:  cpu time   76.4611: real time   76.8398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1912040E-06  (-0.2256994E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993788
  -exchange      EXHF   =        88.53656479
  -V(xc)+E(xc)   XCENC  =       114.23998465
  PAW double counting   =      3732.56683611    -3742.08640229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485054
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195902 eV

  energy without entropy =      -94.63195902  energy(sigma->0) =      -94.63195902
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time    8.3621: real time    8.3828
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.1231: real time   67.3015
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9670: real time    0.9696
    --------------------------------------------
      LOOP:  cpu time   76.4571: real time   76.6589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2323090E-06  (-0.2499125E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33978740
  -exchange      EXHF   =        88.53656047
  -V(xc)+E(xc)   XCENC  =       114.23991749
  PAW double counting   =      3732.56661051    -3742.08617637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66492964
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195878 eV

  energy without entropy =      -94.63195878  energy(sigma->0) =      -94.63195878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time    8.4890: real time    8.5159
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   66.7392: real time   67.1214
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9630: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   76.1966: real time   76.6085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1388917E-06  (-0.2110470E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988141
  -exchange      EXHF   =        88.53656325
  -V(xc)+E(xc)   XCENC  =       114.23996329
  PAW double counting   =      3732.56674945    -3742.08631554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488410
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195892 eV

  energy without entropy =      -94.63195892  energy(sigma->0) =      -94.63195892
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time    8.3481: real time    8.3812
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.9698: real time   67.3474
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   76.2878: real time   76.7009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6837718E-07  (-0.2308024E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986003
  -exchange      EXHF   =        88.53656259
  -V(xc)+E(xc)   XCENC  =       114.23993701
  PAW double counting   =      3732.56670709    -3742.08627312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487855
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time    8.3660: real time    8.3865
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   67.1324: real time   67.2959
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9633: real time    0.9657
    --------------------------------------------
      LOOP:  cpu time   76.4671: real time   76.6535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4868798E-07  (-0.2482119E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989005
  -exchange      EXHF   =        88.53656346
  -V(xc)+E(xc)   XCENC  =       114.23996128
  PAW double counting   =      3732.56676052    -3742.08632662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487365
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time    8.3729: real time    8.3936
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   67.2051: real time   67.4276
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   76.5497: real time   76.7953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5666561E-07  (-0.2205755E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985014
  -exchange      EXHF   =        88.53656224
  -V(xc)+E(xc)   XCENC  =       114.23994390
  PAW double counting   =      3732.56670217    -3742.08626817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489500
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time    8.2821: real time    8.4645
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.0240: real time   67.3971
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9633: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.2757: real time   76.8344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9844825E-08  (-0.2011005E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983685
  -exchange      EXHF   =        88.53656197
  -V(xc)+E(xc)   XCENC  =       114.23993555
  PAW double counting   =      3732.56667119    -3742.08623717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489968
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195884 eV

  energy without entropy =      -94.63195884  energy(sigma->0) =      -94.63195884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time    8.3688: real time    8.3897
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   67.3881: real time   67.5605
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.7275: real time   76.9231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9899713E-07  (-0.2021456E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990869
  -exchange      EXHF   =        88.53656406
  -V(xc)+E(xc)   XCENC  =       114.23996405
  PAW double counting   =      3732.56678789    -3742.08635403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485837
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195893 eV

  energy without entropy =      -94.63195893  energy(sigma->0) =      -94.63195893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time    8.3621: real time    8.3848
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   67.0692: real time   67.2787
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   76.4026: real time   76.6373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9391488E-07  (-0.2396552E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985574
  -exchange      EXHF   =        88.53656234
  -V(xc)+E(xc)   XCENC  =       114.23993402
  PAW double counting   =      3732.56670827    -3742.08627426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487962
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195884 eV

  energy without entropy =      -94.63195884  energy(sigma->0) =      -94.63195884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time    8.3527: real time    8.3826
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.9350: real time   67.4449
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9642: real time    0.9666
    --------------------------------------------
      LOOP:  cpu time   76.2592: real time   76.8014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9777568E-07  (-0.2305546E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989219
  -exchange      EXHF   =        88.53656357
  -V(xc)+E(xc)   XCENC  =       114.23996999
  PAW double counting   =      3732.56676908    -3742.08633520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488035
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195894 eV

  energy without entropy =      -94.63195894  energy(sigma->0) =      -94.63195894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time    8.3628: real time    8.3830
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   67.0766: real time   67.2874
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   76.4123: real time   76.6456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1355311E-06  (-0.2072891E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33981869
  -exchange      EXHF   =        88.53656136
  -V(xc)+E(xc)   XCENC  =       114.23991900
  PAW double counting   =      3732.56664640    -3742.08621236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490067
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195880 eV

  energy without entropy =      -94.63195880  energy(sigma->0) =      -94.63195880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time    8.3652: real time    8.3854
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.0245: real time   67.2249
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9636: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   76.3600: real time   76.5830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1487565E-06  (-0.2326160E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991217
  -exchange      EXHF   =        88.53656413
  -V(xc)+E(xc)   XCENC  =       114.23997025
  PAW double counting   =      3732.56680380    -3742.08636994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486118
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195895 eV

  energy without entropy =      -94.63195895  energy(sigma->0) =      -94.63195895
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time    8.3423: real time    8.3725
    SETDIJ:  cpu time    0.0038: real time    0.0039
    TRIAL :  cpu time   66.9779: real time   67.3514
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.2923: real time   76.6982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1191615E-06  (-0.2290608E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984494
  -exchange      EXHF   =        88.53656215
  -V(xc)+E(xc)   XCENC  =       114.23995126
  PAW double counting   =      3732.56669544    -3742.08626146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490745
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time    8.2588: real time    8.4250
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.1330: real time   67.2972
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9670
    --------------------------------------------
      LOOP:  cpu time   76.3625: real time   76.6953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4084995E-07  (-0.2147721E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982866
  -exchange      EXHF   =        88.53656162
  -V(xc)+E(xc)   XCENC  =       114.23993012
  PAW double counting   =      3732.56665780    -3742.08622376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490207
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195879 eV

  energy without entropy =      -94.63195879  energy(sigma->0) =      -94.63195879
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time    8.3603: real time    8.3805
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.2964: real time   67.4884
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9541: real time    0.9679
    --------------------------------------------
      LOOP:  cpu time   76.6168: real time   76.8426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224707E-06  (-0.2043813E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989383
  -exchange      EXHF   =        88.53656358
  -V(xc)+E(xc)   XCENC  =       114.23995269
  PAW double counting   =      3732.56677033    -3742.08633643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486140
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195891 eV

  energy without entropy =      -94.63195891  energy(sigma->0) =      -94.63195891
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time    8.3650: real time    8.3850
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   66.9443: real time   67.3158
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9642: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.2780: real time   76.6719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2691240E-07  (-0.2061730E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989020
  -exchange      EXHF   =        88.53656353
  -V(xc)+E(xc)   XCENC  =       114.23995937
  PAW double counting   =      3732.56676709    -3742.08633318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487171
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195894 eV

  energy without entropy =      -94.63195894  energy(sigma->0) =      -94.63195894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time    8.3518: real time    8.3802
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   67.5755: real time   67.8879
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.8991: real time   77.2423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1347635E-06  (-0.1963953E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985252
  -exchange      EXHF   =        88.53656230
  -V(xc)+E(xc)   XCENC  =       114.23994253
  PAW double counting   =      3732.56670378    -3742.08626981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489125
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195881 eV

  energy without entropy =      -94.63195881  energy(sigma->0) =      -94.63195881
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time    8.3469: real time    8.3671
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   67.0175: real time   67.1884
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9681: real time    0.9705
    --------------------------------------------
      LOOP:  cpu time   76.3385: real time   76.5319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2743354E-07  (-0.2192654E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984342
  -exchange      EXHF   =        88.53656214
  -V(xc)+E(xc)   XCENC  =       114.23993728
  PAW double counting   =      3732.56669059    -3742.08625658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489499
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time    8.3609: real time    8.3812
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.3522: real time   67.5176
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.6836: real time   76.8715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1391427E-06  (-0.2151769E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991282
  -exchange      EXHF   =        88.53656412
  -V(xc)+E(xc)   XCENC  =       114.23997745
  PAW double counting   =      3732.56678412    -3742.08635029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486771
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195897 eV

  energy without entropy =      -94.63195897  energy(sigma->0) =      -94.63195897
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time    8.3612: real time    8.3815
    SETDIJ:  cpu time    0.0038: real time    0.0039
    TRIAL :  cpu time   67.2020: real time   67.4495
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9633: real time    0.9656
    --------------------------------------------
      LOOP:  cpu time   76.5334: real time   76.8034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2034735E-06  (-0.2307816E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979696
  -exchange      EXHF   =        88.53656069
  -V(xc)+E(xc)   XCENC  =       114.23992569
  PAW double counting   =      3732.56661052    -3742.08617642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66492845
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195877 eV

  energy without entropy =      -94.63195877  energy(sigma->0) =      -94.63195877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time    8.2586: real time    8.4236
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   67.1906: real time   67.5946
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9655: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.4227: real time   76.9942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7860353E-07  (-0.2025186E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985347
  -exchange      EXHF   =        88.53656246
  -V(xc)+E(xc)   XCENC  =       114.23994528
  PAW double counting   =      3732.56670492    -3742.08627094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489326
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time    8.3586: real time    8.3787
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.2356: real time   67.4017
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.5650: real time   76.7536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7084009E-07  (-0.2058364E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989945
  -exchange      EXHF   =        88.53656368
  -V(xc)+E(xc)   XCENC  =       114.23995784
  PAW double counting   =      3732.56676707    -3742.08633316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486106
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195892 eV

  energy without entropy =      -94.63195892  energy(sigma->0) =      -94.63195892
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time    8.3632: real time    8.3834
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.2881: real time   67.4971
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.6246: real time   76.8561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5921493E-07  (-0.2011149E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986483
  -exchange      EXHF   =        88.53656263
  -V(xc)+E(xc)   XCENC  =       114.23996346
  PAW double counting   =      3732.56671272    -3742.08627876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490022
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195886 eV

  energy without entropy =      -94.63195886  energy(sigma->0) =      -94.63195886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time    8.3534: real time    8.3820
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.9476: real time   67.4680
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.2721: real time   76.8235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9680662E-07  (-0.2009942E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979493
  -exchange      EXHF   =        88.53656071
  -V(xc)+E(xc)   XCENC  =       114.23989829
  PAW double counting   =      3732.56660185    -3742.08616771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490313
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195876 eV

  energy without entropy =      -94.63195876  energy(sigma->0) =      -94.63195876
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time    8.3604: real time    8.3804
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   67.2637: real time   67.4774
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9654: real time    0.9677
    --------------------------------------------
      LOOP:  cpu time   76.5944: real time   76.8305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3060418E-06  (-0.1848461E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33996884
  -exchange      EXHF   =        88.53656583
  -V(xc)+E(xc)   XCENC  =       114.24001252
  PAW double counting   =      3732.56688820    -3742.08645448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66484844
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195907 eV

  energy without entropy =      -94.63195907  energy(sigma->0) =      -94.63195907
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time    8.3589: real time    8.3792
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   67.2218: real time   67.4457
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9635: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   76.5514: real time   76.7981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3794180E-06  (-0.2214076E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33976675
  -exchange      EXHF   =        88.53655973
  -V(xc)+E(xc)   XCENC  =       114.23989004
  PAW double counting   =      3732.56656091    -3742.08612670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66492208
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195869 eV

  energy without entropy =      -94.63195869  energy(sigma->0) =      -94.63195869
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time    8.3538: real time    8.3822
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   67.4810: real time   67.8569
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9630: real time    0.9653
    --------------------------------------------
      LOOP:  cpu time   76.8037: real time   77.2103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2473912E-06  (-0.1980525E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991185
  -exchange      EXHF   =        88.53656423
  -V(xc)+E(xc)   XCENC  =       114.23996797
  PAW double counting   =      3732.56679245    -3742.08635855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485934
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195894 eV

  energy without entropy =      -94.63195894  energy(sigma->0) =      -94.63195894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time    8.4198: real time    8.4690
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.8859: real time   67.2561
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9634: real time    0.9657
    --------------------------------------------
      LOOP:  cpu time   76.2754: real time   76.6971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1658782E-07  (-0.2199710E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989933
  -exchange      EXHF   =        88.53656375
  -V(xc)+E(xc)   XCENC  =       114.23997111
  PAW double counting   =      3732.56677322    -3742.08633934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487449
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195892 eV

  energy without entropy =      -94.63195892  energy(sigma->0) =      -94.63195892
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time    8.3456: real time    8.3770
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.0587: real time   67.4098
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9635: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   76.3759: real time   76.7608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1709482E-06  (-0.2030844E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33978823
  -exchange      EXHF   =        88.53656042
  -V(xc)+E(xc)   XCENC  =       114.23990985
  PAW double counting   =      3732.56660144    -3742.08616730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66492109
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195875 eV

  energy without entropy =      -94.63195875  energy(sigma->0) =      -94.63195875
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time    8.3776: real time    8.3979
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.0529: real time   67.2191
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9642: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.4014: real time   76.5902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1913127E-06  (-0.1923365E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991393
  -exchange      EXHF   =        88.53656420
  -V(xc)+E(xc)   XCENC  =       114.23998295
  PAW double counting   =      3732.56680718    -3742.08637330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487219
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195894 eV

  energy without entropy =      -94.63195894  energy(sigma->0) =      -94.63195894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time    8.3592: real time    8.3794
    SETDIJ:  cpu time    0.0032: real time    0.0033
    TRIAL :  cpu time   67.1575: real time   67.3755
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.4882: real time   76.7289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1631470E-06  (-0.1851785E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33980671
  -exchange      EXHF   =        88.53656106
  -V(xc)+E(xc)   XCENC  =       114.23992262
  PAW double counting   =      3732.56662370    -3742.08618964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66491596
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195878 eV

  energy without entropy =      -94.63195878  energy(sigma->0) =      -94.63195878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time    8.3288: real time    8.4981
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.0753: real time   67.4450
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9626: real time    0.9650
    --------------------------------------------
      LOOP:  cpu time   76.3729: real time   76.9142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1191061E-06  (-0.2033273E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33987430
  -exchange      EXHF   =        88.53656296
  -V(xc)+E(xc)   XCENC  =       114.23996057
  PAW double counting   =      3732.56673483    -3742.08630093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488818
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time    8.3537: real time    8.3737
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.2587: real time   67.4240
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9663
    --------------------------------------------
      LOOP:  cpu time   76.5833: real time   76.7710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8446887E-07  (-0.2135594E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984351
  -exchange      EXHF   =        88.53656213
  -V(xc)+E(xc)   XCENC  =       114.23995587
  PAW double counting   =      3732.56668268    -3742.08624866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66491347
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195881 eV

  energy without entropy =      -94.63195881  energy(sigma->0) =      -94.63195881
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time    8.3645: real time    8.3847
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   67.3699: real time   67.5418
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9668: real time    0.9692
    --------------------------------------------
      LOOP:  cpu time   76.7085: real time   76.9029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7204335E-07  (-0.2271582E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33980871
  -exchange      EXHF   =        88.53656109
  -V(xc)+E(xc)   XCENC  =       114.23990283
  PAW double counting   =      3732.56662797    -3742.08619394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489413
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195874 eV

  energy without entropy =      -94.63195874  energy(sigma->0) =      -94.63195874
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time    8.3586: real time    8.3786
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   67.4541: real time   67.6239
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9644: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.7859: real time   76.9781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3019936E-06  (-0.1904725E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33997702
  -exchange      EXHF   =        88.53656616
  -V(xc)+E(xc)   XCENC  =       114.24000373
  PAW double counting   =      3732.56689977    -3742.08646613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66483172
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195904 eV

  energy without entropy =      -94.63195904  energy(sigma->0) =      -94.63195904
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time    8.3574: real time    8.3866
    SETDIJ:  cpu time    0.0030: real time    0.0031
    TRIAL :  cpu time   67.0150: real time   67.3963
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9649: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   76.3440: real time   76.7570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2814513E-06  (-0.2114530E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33978929
  -exchange      EXHF   =        88.53656052
  -V(xc)+E(xc)   XCENC  =       114.23989708
  PAW double counting   =      3732.56659489    -3742.08616075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490736
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195876 eV

  energy without entropy =      -94.63195876  energy(sigma->0) =      -94.63195876
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time    8.3557: real time    8.3866
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.8679: real time   67.2024
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9664: real time    0.9689
    --------------------------------------------
      LOOP:  cpu time   76.1967: real time   76.5646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2119978E-06  (-0.1779641E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993415
  -exchange      EXHF   =        88.53656480
  -V(xc)+E(xc)   XCENC  =       114.23998299
  PAW double counting   =      3732.56683465    -3742.08640088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66485253
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195897 eV

  energy without entropy =      -94.63195897  energy(sigma->0) =      -94.63195897
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time    8.3694: real time    8.3894
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   67.1136: real time   67.2770
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9632: real time    0.9656
    --------------------------------------------
      LOOP:  cpu time   76.4520: real time   76.6378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1478902E-06  (-0.1770803E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984530
  -exchange      EXHF   =        88.53656215
  -V(xc)+E(xc)   XCENC  =       114.23993714
  PAW double counting   =      3732.56669522    -3742.08626124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489295
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195882 eV

  energy without entropy =      -94.63195882  energy(sigma->0) =      -94.63195882
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time    8.4045: real time    8.4280
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   66.9633: real time   67.3437
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.3406: real time   76.7468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1371291E-07  (-0.1627374E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985034
  -exchange      EXHF   =        88.53656226
  -V(xc)+E(xc)   XCENC  =       114.23994103
  PAW double counting   =      3732.56670464    -3742.08627066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489191
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195884 eV

  energy without entropy =      -94.63195884  energy(sigma->0) =      -94.63195884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time    8.3504: real time    8.3805
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.0281: real time   67.3735
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9700: real time    0.9726
    --------------------------------------------
      LOOP:  cpu time   76.3547: real time   76.7328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4473122E-07  (-0.1828593E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33987838
  -exchange      EXHF   =        88.53656319
  -V(xc)+E(xc)   XCENC  =       114.23996553
  PAW double counting   =      3732.56674989    -3742.08631598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488928
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195888 eV

  energy without entropy =      -94.63195888  energy(sigma->0) =      -94.63195888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time    8.3627: real time    8.3834
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   67.0630: real time   67.2272
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9637: real time    0.9662
    --------------------------------------------
      LOOP:  cpu time   76.3951: real time   76.5825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5396259E-07  (-0.1537327E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984522
  -exchange      EXHF   =        88.53656214
  -V(xc)+E(xc)   XCENC  =       114.23992986
  PAW double counting   =      3732.56669079    -3742.08625681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488574
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time    8.3522: real time    8.3722
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.0158: real time   67.3843
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9642: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   76.3389: real time   76.7298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6764412E-07  (-0.1678663E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988613
  -exchange      EXHF   =        88.53656333
  -V(xc)+E(xc)   XCENC  =       114.23996523
  PAW double counting   =      3732.56675487    -3742.08632096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488139
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time    8.3387: real time    8.3696
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.9157: real time   67.2820
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9676: real time    0.9699
    --------------------------------------------
      LOOP:  cpu time   76.2291: real time   76.6285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4827325E-07  (-0.1794142E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984038
  -exchange      EXHF   =        88.53656196
  -V(xc)+E(xc)   XCENC  =       114.23993377
  PAW double counting   =      3732.56668237    -3742.08624834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489439
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time    8.3604: real time    8.3811
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.3433: real time   67.5071
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9633: real time    0.9657
    --------------------------------------------
      LOOP:  cpu time   76.6721: real time   76.8591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4699405E-07  (-0.2111075E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988194
  -exchange      EXHF   =        88.53656319
  -V(xc)+E(xc)   XCENC  =       114.23995746
  PAW double counting   =      3732.56674617    -3742.08631223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487771
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time    8.3618: real time    8.3826
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.3416: real time   67.5631
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   76.6734: real time   76.9181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6633172E-07  (-0.1512509E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984334
  -exchange      EXHF   =        88.53656209
  -V(xc)+E(xc)   XCENC  =       114.23994136
  PAW double counting   =      3732.56668230    -3742.08624831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489909
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time    8.2503: real time    8.4331
    SETDIJ:  cpu time    0.0036: real time    0.0037
    TRIAL :  cpu time   67.0668: real time   67.4349
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9688: real time    0.9712
    --------------------------------------------
      LOOP:  cpu time   76.2935: real time   76.8468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8388406E-07  (-0.1469885E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33987923
  -exchange      EXHF   =        88.53656315
  -V(xc)+E(xc)   XCENC  =       114.23995805
  PAW double counting   =      3732.56674491    -3742.08631095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488100
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195891 eV

  energy without entropy =      -94.63195891  energy(sigma->0) =      -94.63195891
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time    8.3632: real time    8.3845
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   67.2976: real time   67.4736
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9634: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   76.6317: real time   76.8316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8167171E-07  (-0.1453591E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984561
  -exchange      EXHF   =        88.53656215
  -V(xc)+E(xc)   XCENC  =       114.23994015
  PAW double counting   =      3732.56668806    -3742.08625404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489570
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time    8.3657: real time    8.3872
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.2877: real time   67.5077
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   76.6234: real time   76.8676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4353296E-07  (-0.1564402E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33987196
  -exchange      EXHF   =        88.53656297
  -V(xc)+E(xc)   XCENC  =       114.23995165
  PAW double counting   =      3732.56673211    -3742.08629817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488164
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195888 eV

  energy without entropy =      -94.63195888  energy(sigma->0) =      -94.63195888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time    8.3521: real time    8.3817
    SETDIJ:  cpu time    0.0026: real time    0.0027
    TRIAL :  cpu time   66.8711: real time   67.3971
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   76.1938: real time   76.7521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5152742E-08  (-0.1585077E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986807
  -exchange      EXHF   =        88.53656278
  -V(xc)+E(xc)   XCENC  =       114.23995354
  PAW double counting   =      3732.56672049    -3742.08628654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488723
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195887 eV

  energy without entropy =      -94.63195887  energy(sigma->0) =      -94.63195887
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time    8.3629: real time    8.3842
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.3260: real time   67.5004
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9637: real time    0.9660
    --------------------------------------------
      LOOP:  cpu time   76.6577: real time   76.8558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4429103E-07  (-0.1479110E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984409
  -exchange      EXHF   =        88.53656210
  -V(xc)+E(xc)   XCENC  =       114.23993205
  PAW double counting   =      3732.56667493    -3742.08624098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488900
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time    8.3571: real time    8.3783
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.0910: real time   67.3025
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9665
    --------------------------------------------
      LOOP:  cpu time   76.4188: real time   76.6538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114654E-06  (-0.1991960E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33990883
  -exchange      EXHF   =        88.53656402
  -V(xc)+E(xc)   XCENC  =       114.23996689
  PAW double counting   =      3732.56679239    -3742.08635853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486104
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195894 eV

  energy without entropy =      -94.63195894  energy(sigma->0) =      -94.63195894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time    8.3515: real time    8.3814
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.3215: real time   67.7007
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   76.6424: real time   77.0542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1204821E-06  (-0.1773681E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983655
  -exchange      EXHF   =        88.53656192
  -V(xc)+E(xc)   XCENC  =       114.23994194
  PAW double counting   =      3732.56667542    -3742.08624137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490633
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195882 eV

  energy without entropy =      -94.63195882  energy(sigma->0) =      -94.63195882
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time    8.3243: real time    8.5304
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.2026: real time   67.3768
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9643: real time    0.9666
    --------------------------------------------
      LOOP:  cpu time   76.4974: real time   76.8800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3074956E-07  (-0.1420934E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985519
  -exchange      EXHF   =        88.53656238
  -V(xc)+E(xc)   XCENC  =       114.23995333
  PAW double counting   =      3732.56669852    -3742.08626453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489951
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time    8.3495: real time    8.3710
    SETDIJ:  cpu time    0.0042: real time    0.0043
    TRIAL :  cpu time   67.1194: real time   67.3699
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9631: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   76.4400: real time   76.7157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3595051E-07  (-0.1626838E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982957
  -exchange      EXHF   =        88.53656171
  -V(xc)+E(xc)   XCENC  =       114.23993249
  PAW double counting   =      3732.56666627    -3742.08623217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490370
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195881 eV

  energy without entropy =      -94.63195881  energy(sigma->0) =      -94.63195881
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time    8.3483: real time    8.3791
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   67.0009: real time   67.3924
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   76.3194: real time   76.7442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9841870E-07  (-0.1554791E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989624
  -exchange      EXHF   =        88.53656362
  -V(xc)+E(xc)   XCENC  =       114.23998005
  PAW double counting   =      3732.56676594    -3742.08633206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488638
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195891 eV

  energy without entropy =      -94.63195891  energy(sigma->0) =      -94.63195891
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time    8.3525: real time    8.3842
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   67.1066: real time   67.4335
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9640: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   76.4298: real time   76.7906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1548651E-06  (-0.1772848E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33980135
  -exchange      EXHF   =        88.53656079
  -V(xc)+E(xc)   XCENC  =       114.23989525
  PAW double counting   =      3732.56661445    -3742.08618035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489371
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195876 eV

  energy without entropy =      -94.63195876  energy(sigma->0) =      -94.63195876
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time    8.4807: real time    8.5023
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.1503: real time   67.3279
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9644: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.6015: real time   76.8030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2385482E-06  (-0.1786555E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33994637
  -exchange      EXHF   =        88.53656518
  -V(xc)+E(xc)   XCENC  =       114.24000437
  PAW double counting   =      3732.56684884    -3742.08641507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486210
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195899 eV

  energy without entropy =      -94.63195899  energy(sigma->0) =      -94.63195899
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time    8.3619: real time    8.3834
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   67.1510: real time   67.3761
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9628: real time    0.9654
    --------------------------------------------
      LOOP:  cpu time   76.4807: real time   76.7299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2601332E-06  (-0.1573986E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979342
  -exchange      EXHF   =        88.53656061
  -V(xc)+E(xc)   XCENC  =       114.23990787
  PAW double counting   =      3732.56659482    -3742.08616076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66491400
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195873 eV

  energy without entropy =      -94.63195873  energy(sigma->0) =      -94.63195873
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time    8.3550: real time    8.3761
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   67.0461: real time   67.2657
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9642: real time    0.9666
    --------------------------------------------
      LOOP:  cpu time   76.3732: real time   76.6163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1624153E-06  (-0.1493385E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988798
  -exchange      EXHF   =        88.53656342
  -V(xc)+E(xc)   XCENC  =       114.23997743
  PAW double counting   =      3732.56674893    -3742.08631502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489183
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time    8.3452: real time    8.3787
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   67.1926: real time   67.6527
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9636: real time    0.9660
    --------------------------------------------
      LOOP:  cpu time   76.5086: real time   77.0044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1483754E-06  (-0.1452300E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33980480
  -exchange      EXHF   =        88.53656091
  -V(xc)+E(xc)   XCENC  =       114.23990781
  PAW double counting   =      3732.56661920    -3742.08618510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490291
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195875 eV

  energy without entropy =      -94.63195875  energy(sigma->0) =      -94.63195875
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time    8.3602: real time    8.3817
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.1886: real time   67.3624
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9637: real time    0.9663
    --------------------------------------------
      LOOP:  cpu time   76.5186: real time   76.7165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2048746E-06  (-0.1470199E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33992701
  -exchange      EXHF   =        88.53656467
  -V(xc)+E(xc)   XCENC  =       114.23998705
  PAW double counting   =      3732.56681808    -3742.08638427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66486364
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195895 eV

  energy without entropy =      -94.63195895  energy(sigma->0) =      -94.63195895
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time    8.3620: real time    8.3831
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   67.0241: real time   67.2333
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9651: real time    0.9678
    --------------------------------------------
      LOOP:  cpu time   76.3575: real time   76.5904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1523235E-06  (-0.1394529E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983235
  -exchange      EXHF   =        88.53656176
  -V(xc)+E(xc)   XCENC  =       114.23992986
  PAW double counting   =      3732.56666475    -3742.08623070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489828
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195880 eV

  energy without entropy =      -94.63195880  energy(sigma->0) =      -94.63195880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time    8.3558: real time    8.3880
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   66.8425: real time   67.2298
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.1687: real time   76.5905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3632340E-07  (-0.1292959E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985280
  -exchange      EXHF   =        88.53656241
  -V(xc)+E(xc)   XCENC  =       114.23994764
  PAW double counting   =      3732.56670618    -3742.08627215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489628
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195884 eV

  energy without entropy =      -94.63195884  energy(sigma->0) =      -94.63195884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time    8.2589: real time    8.4259
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   67.0703: real time   67.2436
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9621: real time    0.9645
    --------------------------------------------
      LOOP:  cpu time   76.2981: real time   76.6409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2521438E-07  (-0.1482811E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986597
  -exchange      EXHF   =        88.53656276
  -V(xc)+E(xc)   XCENC  =       114.23995175
  PAW double counting   =      3732.56672083    -3742.08628688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488750
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195886 eV

  energy without entropy =      -94.63195886  energy(sigma->0) =      -94.63195886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time    8.3670: real time    8.3884
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   67.1113: real time   67.3117
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9674
    --------------------------------------------
      LOOP:  cpu time   76.4510: real time   76.6754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2058141E-07  (-0.1205193E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986468
  -exchange      EXHF   =        88.53656271
  -V(xc)+E(xc)   XCENC  =       114.23994042
  PAW double counting   =      3732.56671534    -3742.08628135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487748
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195888 eV

  energy without entropy =      -94.63195888  energy(sigma->0) =      -94.63195888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time    8.3507: real time    8.3816
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.9552: real time   67.3394
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9621: real time    0.9646
    --------------------------------------------
      LOOP:  cpu time   76.2743: real time   76.6919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1839817E-07  (-0.1331622E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989272
  -exchange      EXHF   =        88.53656357
  -V(xc)+E(xc)   XCENC  =       114.23996125
  PAW double counting   =      3732.56676115    -3742.08632728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487102
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time    8.3499: real time    8.3794
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   67.1861: real time   67.5206
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9643: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   76.5093: real time   76.8757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7113340E-07  (-0.1322527E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984269
  -exchange      EXHF   =        88.53656202
  -V(xc)+E(xc)   XCENC  =       114.23994618
  PAW double counting   =      3732.56668141    -3742.08624742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490448
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time    8.3675: real time    8.3887
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   67.2212: real time   67.4118
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9642: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.5608: real time   76.7753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2389243E-08  (-0.1170131E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984794
  -exchange      EXHF   =        88.53656219
  -V(xc)+E(xc)   XCENC  =       114.23992987
  PAW double counting   =      3732.56668942    -3742.08625541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488312
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time    8.3430: real time    8.3758
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   66.9884: real time   67.3961
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9639: real time    0.9666
    --------------------------------------------
      LOOP:  cpu time   76.3017: real time   76.7449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1057410E-06  (-0.1327847E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991095
  -exchange      EXHF   =        88.53656414
  -V(xc)+E(xc)   XCENC  =       114.23997876
  PAW double counting   =      3732.56679153    -3742.08635768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487089
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195894 eV

  energy without entropy =      -94.63195894  energy(sigma->0) =      -94.63195894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time    8.3538: real time    8.3841
    SETDIJ:  cpu time    0.0059: real time    0.0059
    TRIAL :  cpu time   67.0583: real time   67.4045
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9643: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.3858: real time   76.7650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1411368E-06  (-0.1383240E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982626
  -exchange      EXHF   =        88.53656145
  -V(xc)+E(xc)   XCENC  =       114.23993217
  PAW double counting   =      3732.56665132    -3742.08621727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490637
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195880 eV

  energy without entropy =      -94.63195880  energy(sigma->0) =      -94.63195880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time    8.4727: real time    8.4953
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.2519: real time   67.4391
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9552: real time    0.9706
    --------------------------------------------
      LOOP:  cpu time   76.6872: real time   76.9125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4557978E-07  (-0.1089020E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985671
  -exchange      EXHF   =        88.53656248
  -V(xc)+E(xc)   XCENC  =       114.23994871
  PAW double counting   =      3732.56670232    -3742.08626838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489342
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195884 eV

  energy without entropy =      -94.63195884  energy(sigma->0) =      -94.63195884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 393)  ---------------------------------------


    POTLOK:  cpu time    8.3577: real time    8.3804
    SETDIJ:  cpu time    0.0056: real time    0.0057
    TRIAL :  cpu time   66.8086: real time   67.1979
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9637: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   76.1363: real time   76.5508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2462821E-07  (-0.1124202E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986232
  -exchange      EXHF   =        88.53656268
  -V(xc)+E(xc)   XCENC  =       114.23996382
  PAW double counting   =      3732.56671322    -3742.08627924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490320
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195887 eV

  energy without entropy =      -94.63195887  energy(sigma->0) =      -94.63195887
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 394)  ---------------------------------------


    POTLOK:  cpu time    8.3566: real time    8.3861
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   67.2261: real time   67.5097
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9644: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.5548: real time   76.8704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9324503E-07  (-0.1076248E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33981204
  -exchange      EXHF   =        88.53656110
  -V(xc)+E(xc)   XCENC  =       114.23992175
  PAW double counting   =      3732.56662561    -3742.08619155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490979
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195877 eV

  energy without entropy =      -94.63195877  energy(sigma->0) =      -94.63195877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 395)  ---------------------------------------


    POTLOK:  cpu time    8.3654: real time    8.3863
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.1481: real time   67.3407
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    1.0661: real time    1.0724
    --------------------------------------------
      LOOP:  cpu time   76.5865: real time   76.8063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1204589E-06  (-0.1081919E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989700
  -exchange      EXHF   =        88.53656372
  -V(xc)+E(xc)   XCENC  =       114.23997597
  PAW double counting   =      3732.56675776    -3742.08632391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488160
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195889 eV

  energy without entropy =      -94.63195889  energy(sigma->0) =      -94.63195889
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 396)  ---------------------------------------


    POTLOK:  cpu time    8.3569: real time    8.3805
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   66.9325: real time   67.3387
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9633: real time    0.9659
    --------------------------------------------
      LOOP:  cpu time   76.2594: real time   76.6919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9297037E-07  (-0.1073792E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982998
  -exchange      EXHF   =        88.53656160
  -V(xc)+E(xc)   XCENC  =       114.23992956
  PAW double counting   =      3732.56665332    -3742.08621930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490015
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195880 eV

  energy without entropy =      -94.63195880  energy(sigma->0) =      -94.63195880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 397)  ---------------------------------------


    POTLOK:  cpu time    8.3584: real time    8.3885
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.1241: real time   67.4898
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9868: real time    0.9895
    --------------------------------------------
      LOOP:  cpu time   76.4768: real time   76.8754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5812353E-07  (-0.1160119E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986104
  -exchange      EXHF   =        88.53656261
  -V(xc)+E(xc)   XCENC  =       114.23994721
  PAW double counting   =      3732.56670411    -3742.08627018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488773
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195886 eV

  energy without entropy =      -94.63195886  energy(sigma->0) =      -94.63195886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 398)  ---------------------------------------


    POTLOK:  cpu time    8.3679: real time    8.3897
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time   67.1033: real time   67.2880
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9680: real time    0.9706
    --------------------------------------------
      LOOP:  cpu time   76.4469: real time   76.6562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2062961E-07  (-0.1198464E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988354
  -exchange      EXHF   =        88.53656332
  -V(xc)+E(xc)   XCENC  =       114.23996413
  PAW double counting   =      3732.56673972    -3742.08630582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488286
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195888 eV

  energy without entropy =      -94.63195888  energy(sigma->0) =      -94.63195888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 399)  ---------------------------------------


    POTLOK:  cpu time    8.3637: real time    8.3854
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   67.2111: real time   67.6239
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9647: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   76.5466: real time   76.9838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6866230E-07  (-0.1308338E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983762
  -exchange      EXHF   =        88.53656180
  -V(xc)+E(xc)   XCENC  =       114.23992381
  PAW double counting   =      3732.56666893    -3742.08623489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488701
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195881 eV

  energy without entropy =      -94.63195881  energy(sigma->0) =      -94.63195881
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 400)  ---------------------------------------


    POTLOK:  cpu time    8.3585: real time    8.3895
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.2495: real time   67.5631
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9644: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   76.5799: real time   76.9272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9776704E-07  (-0.1175998E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33989548
  -exchange      EXHF   =        88.53656372
  -V(xc)+E(xc)   XCENC  =       114.23997303
  PAW double counting   =      3732.56676293    -3742.08632907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488020
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195891 eV

  energy without entropy =      -94.63195891  energy(sigma->0) =      -94.63195891
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 401)  ---------------------------------------


    POTLOK:  cpu time    8.3622: real time    8.3854
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   67.3088: real time   67.5345
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   76.6438: real time   76.8953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9478026E-07  (-0.1237328E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33983407
  -exchange      EXHF   =        88.53656174
  -V(xc)+E(xc)   XCENC  =       114.23992959
  PAW double counting   =      3732.56666508    -3742.08623104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489627
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195881 eV

  energy without entropy =      -94.63195881  energy(sigma->0) =      -94.63195881
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 402)  ---------------------------------------


    POTLOK:  cpu time    8.3680: real time    8.3915
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   67.0009: real time   67.2924
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9631: real time    0.9658
    --------------------------------------------
      LOOP:  cpu time   76.3377: real time   76.6554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7199151E-07  (-0.1272394E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988575
  -exchange      EXHF   =        88.53656334
  -V(xc)+E(xc)   XCENC  =       114.23996373
  PAW double counting   =      3732.56674436    -3742.08631049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488024
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195889 eV

  energy without entropy =      -94.63195889  energy(sigma->0) =      -94.63195889
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 403)  ---------------------------------------


    POTLOK:  cpu time    8.2618: real time    8.4292
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   66.9846: real time   67.3765
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9653: real time    0.9680
    --------------------------------------------
      LOOP:  cpu time   76.2185: real time   76.7805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5454058E-07  (-0.1211405E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984471
  -exchange      EXHF   =        88.53656205
  -V(xc)+E(xc)   XCENC  =       114.23993634
  PAW double counting   =      3732.56667787    -3742.08624385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489269
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 404)  ---------------------------------------


    POTLOK:  cpu time    8.3635: real time    8.3853
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   67.1362: real time   67.3253
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9657: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   76.4723: real time   76.6858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1946364E-07  (-0.1272751E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986148
  -exchange      EXHF   =        88.53656263
  -V(xc)+E(xc)   XCENC  =       114.23995539
  PAW double counting   =      3732.56671307    -3742.08627911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489551
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 405)  ---------------------------------------


    POTLOK:  cpu time    8.3575: real time    8.3794
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   67.0178: real time   67.2515
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9663: real time    0.9691
    --------------------------------------------
      LOOP:  cpu time   76.3486: real time   76.6069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1197668E-07  (-0.1083311E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986868
  -exchange      EXHF   =        88.53656283
  -V(xc)+E(xc)   XCENC  =       114.23995010
  PAW double counting   =      3732.56671994    -3742.08628601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488321
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195886 eV

  energy without entropy =      -94.63195886  energy(sigma->0) =      -94.63195886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 406)  ---------------------------------------


    POTLOK:  cpu time    8.3509: real time    8.3811
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.9241: real time   67.4563
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9644: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   76.2462: real time   76.8113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3249306E-07  (-0.1127942E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985103
  -exchange      EXHF   =        88.53656229
  -V(xc)+E(xc)   XCENC  =       114.23994388
  PAW double counting   =      3732.56669063    -3742.08625669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489407
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 407)  ---------------------------------------


    POTLOK:  cpu time    8.3585: real time    8.3808
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.2619: real time   67.4471
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9633: real time    0.9660
    --------------------------------------------
      LOOP:  cpu time   76.5899: real time   76.8001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8867573E-08  (-0.1100197E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984949
  -exchange      EXHF   =        88.53656227
  -V(xc)+E(xc)   XCENC  =       114.23995417
  PAW double counting   =      3732.56669343    -3742.08625944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490594
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195884 eV

  energy without entropy =      -94.63195884  energy(sigma->0) =      -94.63195884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 408)  ---------------------------------------


    POTLOK:  cpu time    8.3634: real time    8.3857
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   67.4700: real time   67.7390
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9648: real time    0.9675
    --------------------------------------------
      LOOP:  cpu time   76.8033: real time   77.0972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1011540E-07  (-0.1169070E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985081
  -exchange      EXHF   =        88.53656229
  -V(xc)+E(xc)   XCENC  =       114.23994026
  PAW double counting   =      3732.56668900    -3742.08625501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489072
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195883 eV

  energy without entropy =      -94.63195883  energy(sigma->0) =      -94.63195883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 409)  ---------------------------------------


    POTLOK:  cpu time    8.3458: real time    8.3813
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   67.1493: real time   67.5422
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9659: real time    0.9686
    --------------------------------------------
      LOOP:  cpu time   76.4660: real time   76.8971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3349578E-07  (-0.9388195E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986781
  -exchange      EXHF   =        88.53656279
  -V(xc)+E(xc)   XCENC  =       114.23994282
  PAW double counting   =      3732.56672052    -3742.08628659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487675
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195886 eV

  energy without entropy =      -94.63195886  energy(sigma->0) =      -94.63195886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 410)  ---------------------------------------


    POTLOK:  cpu time    8.2642: real time    8.4336
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.2421: real time   67.5539
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9656: real time    0.9684
    --------------------------------------------
      LOOP:  cpu time   76.4775: real time   76.9615

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3777677E-07  (-0.1203278E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988934
  -exchange      EXHF   =        88.53656340
  -V(xc)+E(xc)   XCENC  =       114.23997485
  PAW double counting   =      3732.56674899    -3742.08631514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488781
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195890 eV

  energy without entropy =      -94.63195890  energy(sigma->0) =      -94.63195890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 411)  ---------------------------------------


    POTLOK:  cpu time    8.3624: real time    8.3854
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.2661: real time   67.4884
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   76.5993: real time   76.8476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1065273E-06  (-0.1018035E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982002
  -exchange      EXHF   =        88.53656135
  -V(xc)+E(xc)   XCENC  =       114.23992849
  PAW double counting   =      3732.56664571    -3742.08621163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490885
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195879 eV

  energy without entropy =      -94.63195879  energy(sigma->0) =      -94.63195879
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 412)  ---------------------------------------


    POTLOK:  cpu time    8.3550: real time    8.3882
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   66.8694: real time   67.2743
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9638: real time    0.9664
    --------------------------------------------
      LOOP:  cpu time   76.1944: real time   76.6351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6074879E-07  (-0.1055497E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33985925
  -exchange      EXHF   =        88.53656249
  -V(xc)+E(xc)   XCENC  =       114.23994987
  PAW double counting   =      3732.56670213    -3742.08626816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489209
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 413)  ---------------------------------------


    POTLOK:  cpu time    8.3412: real time    8.3717
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   66.9623: real time   67.3092
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.2745: real time   76.6547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2149136E-08  (-0.1049126E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33986227
  -exchange      EXHF   =        88.53656266
  -V(xc)+E(xc)   XCENC  =       114.23996401
  PAW double counting   =      3732.56670923    -3742.08627527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490338
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195885 eV

  energy without entropy =      -94.63195885  energy(sigma->0) =      -94.63195885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 414)  ---------------------------------------


    POTLOK:  cpu time    8.3689: real time    8.3910
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   66.9809: real time   67.1962
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9640: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   76.3198: real time   76.5598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5611264E-07  (-0.9904902E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33982818
  -exchange      EXHF   =        88.53656156
  -V(xc)+E(xc)   XCENC  =       114.23992277
  PAW double counting   =      3732.56665176    -3742.08621771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489515
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195880 eV

  energy without entropy =      -94.63195880  energy(sigma->0) =      -94.63195880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 415)  ---------------------------------------


    POTLOK:  cpu time    8.3475: real time    8.3785
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   67.3539: real time   67.6575
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9646: real time    0.9672
    --------------------------------------------
      LOOP:  cpu time   76.6724: real time   77.0096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7720837E-07  (-0.1118797E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33988300
  -exchange      EXHF   =        88.53656331
  -V(xc)+E(xc)   XCENC  =       114.23995707
  PAW double counting   =      3732.56673676    -3742.08630286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487629
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195887 eV

  energy without entropy =      -94.63195887  energy(sigma->0) =      -94.63195887
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 416)  ---------------------------------------


    POTLOK:  cpu time    8.3666: real time    8.3887
    SETDIJ:  cpu time    0.0055: real time    0.0055
    TRIAL :  cpu time   67.0215: real time   67.2663
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9640: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   76.3603: real time   76.6299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5570655E-08  (-0.1118814E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33987342
  -exchange      EXHF   =        88.53656300
  -V(xc)+E(xc)   XCENC  =       114.23997214
  PAW double counting   =      3732.56672816    -3742.08629424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490066
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195887 eV

  energy without entropy =      -94.63195887  energy(sigma->0) =      -94.63195887
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 417)  ---------------------------------------


    POTLOK:  cpu time    8.2788: real time    8.4640
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   67.1088: real time   67.5083
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9641: real time    0.9669
    --------------------------------------------
      LOOP:  cpu time   76.3578: real time   76.9452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1001235E-06  (-0.9479865E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33980678
  -exchange      EXHF   =        88.53656092
  -V(xc)+E(xc)   XCENC  =       114.23989597
  PAW double counting   =      3732.56661889    -3742.08618476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66488917
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195877 eV

  energy without entropy =      -94.63195877  energy(sigma->0) =      -94.63195877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 418)  ---------------------------------------


    POTLOK:  cpu time    8.3619: real time    8.3836
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   67.0897: real time   67.2857
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9629: real time    0.9656
    --------------------------------------------
      LOOP:  cpu time   76.4249: real time   76.6453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1926546E-06  (-0.1198216E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073602 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33993591
  -exchange      EXHF   =        88.53656490
  -V(xc)+E(xc)   XCENC  =       114.24000893
  PAW double counting   =      3732.56682438    -3742.08639059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487682
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195896 eV

  energy without entropy =      -94.63195896  energy(sigma->0) =      -94.63195896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 419)  ---------------------------------------


    POTLOK:  cpu time    8.3634: real time    8.3852
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   67.0624: real time   67.2939
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9645: real time    0.9671
    --------------------------------------------
      LOOP:  cpu time   76.3960: real time   76.6520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2172924E-06  (-0.1172324E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33979486
  -exchange      EXHF   =        88.53656054
  -V(xc)+E(xc)   XCENC  =       114.23989017
  PAW double counting   =      3732.56660111    -3742.08616699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489487
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195874 eV

  energy without entropy =      -94.63195874  energy(sigma->0) =      -94.63195874
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 420)  ---------------------------------------


    POTLOK:  cpu time    8.3547: real time    8.3866
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time   66.7752: real time   67.1563
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9636: real time    0.9661
    --------------------------------------------
      LOOP:  cpu time   76.1021: real time   76.5175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1851208E-06  (-0.1013463E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33991554
  -exchange      EXHF   =        88.53656440
  -V(xc)+E(xc)   XCENC  =       114.23998533
  PAW double counting   =      3732.56679560    -3742.08636182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66487306
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195893 eV

  energy without entropy =      -94.63195893  energy(sigma->0) =      -94.63195893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 421)  ---------------------------------------


    POTLOK:  cpu time    8.2853: real time    8.4667
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   67.2316: real time   67.3965
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9649: real time    0.9673
    --------------------------------------------
      LOOP:  cpu time   76.4890: real time   76.8376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1132444E-06  (-0.9728925E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984291
  -exchange      EXHF   =        88.53656209
  -V(xc)+E(xc)   XCENC  =       114.23994067
  PAW double counting   =      3732.56667951    -3742.08624552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66489883
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195882 eV

  energy without entropy =      -94.63195882  energy(sigma->0) =      -94.63195882
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 422)  ---------------------------------------


    POTLOK:  cpu time    8.3678: real time    8.3879
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   67.0820: real time   67.2853
    CORREC:  cpu time    0.0001: real time    0.0001
    EDDIAG:  cpu time   64.5805: real time   64.9376
    CHARGE:  cpu time    0.9628: real time    0.9651
    --------------------------------------------
      LOOP:  cpu time  141.0000: real time  141.5830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4651611E-08  (-0.9218129E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2073603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2192.60045217
  -Hartree energ DENC   =     -3576.33984023
  -exchange      EXHF   =        88.53656294
  -V(xc)+E(xc)   XCENC  =       114.23993985
  PAW double counting   =      3732.56667607    -3742.08624205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.66490057
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63195882 eV

  energy without entropy =      -94.63195882  energy(sigma->0) =      -94.63195882
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.0954


 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 -56.9798       2 -57.0022       3 -57.0043       4 -57.0077       5 -41.2786
       6 -41.2651       7 -41.2753       8 -41.2771       9 -69.8088      10 -69.8232
      11 -69.8254      12 -69.8278
 
 
 
 E-fermi : -10.1413     XC(G=0):  -0.1186     alpha+bet : -0.0564


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6353      2.00000
      2     -25.5969      2.00000
      3     -25.5827      2.00000
      4     -25.5601      2.00000
      5     -16.6849      2.00000
      6     -16.3889      2.00000
      7     -16.3798      2.00000
      8     -16.0273      2.00000
      9     -11.7189      2.00000
     10     -11.1294      2.00000
     11     -11.1242      2.00000
     12     -10.5701      2.00000
     13     -10.3843      2.00000
     14     -10.3843      2.00000
     15     -10.3113      2.00000
     16     -10.3113      2.00000
     17     -10.2987      2.00000
     18     -10.2987      2.00000
     19     -10.2228      2.00000
     20     -10.2228      2.00000
     21      -0.7563      0.00000
     22      -0.7563      0.00000
     23      -0.2604      0.00000
     24      -0.2604      0.00000
     25      -0.2400      0.00000
     26      -0.2398      0.00000
     27       0.1915      0.00000

 k-point     2 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.6344      2.00000
      2     -25.6018      2.00000
      3     -25.5757      2.00000
      4     -25.5630      2.00000
      5     -16.6069      2.00000
      6     -16.5956      2.00000
      7     -16.1436      2.00000
      8     -16.1357      2.00000
      9     -11.5446      2.00000
     10     -11.5347      2.00000
     11     -10.7327      2.00000
     12     -10.7296      2.00000
     13     -10.3682      2.00000
     14     -10.3682      2.00000
     15     -10.3541      2.00000
     16     -10.3541      2.00000
     17     -10.2535      2.00000
     18     -10.2535      2.00000
     19     -10.2413      2.00000
     20     -10.2413      2.00000
     21      -0.6257      0.00000
     22      -0.6256      0.00000
     23      -0.6049      0.00000
     24      -0.6048      0.00000
     25       0.1224      0.00000
     26       0.1320      0.00000
     27       0.1362      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   0.010  -0.000
 13.456  17.891  -0.000  -0.003   0.000   0.000   0.014  -0.000
 -0.000  -0.000  -4.357  -0.000  -0.000   8.540   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  -4.357   0.000  -0.000   8.540
  0.000   0.000   8.540   0.000   0.000 -18.869  -0.000  -0.000
  0.010   0.014   0.000   8.601  -0.000  -0.000 -18.961   0.001
 -0.000  -0.000   0.000  -0.000   8.540  -0.000   0.001 -18.869
 total augmentation occupancy for first ion, spin component:           1
  8.595  -3.833  -0.000  -1.295   0.015  -0.000  -0.236   0.002
 -3.833   1.830   0.000   0.823  -0.009   0.000   0.142  -0.001
 -0.000   0.000   1.195  -0.000  -0.000   0.076   0.000  -0.000
 -1.295   0.823  -0.000   2.432  -0.007  -0.000   0.249  -0.001
  0.015  -0.009  -0.000  -0.007   1.195  -0.000  -0.001   0.076
 -0.000   0.000   0.076  -0.000  -0.000   0.005   0.000   0.000
 -0.236   0.142   0.000   0.249  -0.001   0.000   0.029  -0.000
  0.002  -0.001  -0.000  -0.001   0.076   0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.4291: real time    0.4301
    FORHF :  cpu time   53.3719: real time   53.6721
    FORNL :  cpu time    0.6069: real time    0.6085
    STRESS:  cpu time    4.1473: real time    4.1575
    FORCOR:  cpu time    8.5250: real time    8.5463
    OFIELD:  cpu time    0.0242: real time    0.0243

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

         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)   -0.31153

 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    -680.44918  -680.46698  3553.51639    -0.00000     0.00000    -1.68855
  Hartree   140.40609   140.39893  3295.53485    -0.00000    -0.00000    -0.42799
  E(xc)    -128.79303  -128.79310  -121.89216     0.00000     0.00000    -0.00839
  Local      51.58724    51.61005 -7197.63413     0.00000     0.00000     1.88921
  n-local   -54.43778   -54.43757   -73.80726     0.00000    -0.00000     0.03522
  augment     2.17987     2.17991     1.85175     0.00000     0.00000     0.00134
  Kinetic   701.17252   701.17449   583.73014     0.00000     0.00000     0.18041
  Fock      -32.24650   -32.24640   -40.59912    -0.00000     0.00000     0.01332
  vdW        -0.00002    -0.00002    -0.45876     0.00000    -0.00000    -0.00008
  -------------------------------------------------------------------------------------
  Total      -0.11325    -0.11315     0.70924     0.00000     0.00000    -0.00551
  in kB      -0.01191    -0.01190     0.07458     0.00000     0.00000    -0.00058
  external pressure =        0.02 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
 -----------------------------------------------------------------------------------------------
   0.163E+01 0.116E-05 -.145E+03   -.169E+01 -.200E-17 0.152E+03   0.707E-01 0.331E-23 -.630E+01
   0.175E-01 -.671E-06 -.144E+03   -.172E-01 -.116E-17 0.150E+03   -.270E-03 -.463E-22 -.640E+01
   0.867E-02 -.333E-06 -.144E+03   -.862E-02 0.103E-17 0.150E+03   -.413E-04 -.165E-23 -.640E+01
   0.855E-01 -.363E-07 -.144E+03   -.854E-01 -.224E-17 0.150E+03   -.222E-02 -.265E-22 -.639E+01
   0.822E-01 -.306E-06 -.349E+02   -.774E-01 -.309E-18 0.413E+02   -.111E-02 -.165E-23 -.619E+01
   0.468E-01 -.163E-06 -.349E+02   -.572E-01 -.142E-18 0.413E+02   -.321E-02 -.290E-23 -.619E+01
   0.276E-02 0.693E-07 -.348E+02   -.273E-02 -.365E-18 0.412E+02   -.142E-04 -.414E-24 -.619E+01
   0.301E-02 -.121E-06 -.348E+02   -.294E-02 -.260E-18 0.412E+02   -.180E-04 -.620E-24 -.619E+01
   -.169E+01 -.252E-05 0.154E+03   0.203E+01 0.689E-17 -.194E+03   -.323E+00 -.106E-21 0.362E+02
   0.425E-01 -.329E-07 0.152E+03   -.423E-01 0.156E-17 -.192E+03   0.251E-04 -.199E-22 0.362E+02
   0.970E-02 0.239E-06 0.152E+03   -.958E-02 0.759E-18 -.192E+03   -.133E-03 0.207E-24 0.362E+02
   0.420E-01 -.181E-05 0.152E+03   -.421E-01 0.130E-17 -.192E+03   0.222E-03 -.265E-22 0.362E+02
 -----------------------------------------------------------------------------------------------
   0.282E+00 -.452E-05 -.104E+03   -.902E-16 0.506E-17 0.000E+00   -.259E+00 -.229E-21 0.945E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.23063         0.022389      0.000000      0.642627
      0.00000      0.00000      8.46296         0.000038     -0.000000     -0.002026
      0.00000      0.00000     12.69528         0.000019      0.000000     -0.002671
      0.00000      0.00000     16.92761        -0.002176     -0.000000      0.001853
      0.00000      0.00000      1.07976         0.003708     -0.000000      0.001526
      0.00000      0.00000      5.31208        -0.013685     -0.000000     -0.008767
      0.00000      0.00000      9.54441         0.000019     -0.000000     -0.000474
      0.00000      0.00000     13.77673         0.000054      0.000000     -0.000541
      0.00871      0.00000      3.08908        -0.010770     -0.000000     -0.643147
      0.00000      0.00000      7.31649         0.000217     -0.000000      0.004242
      0.00000      0.00000     11.54882        -0.000024      0.000000      0.003140
      0.00000      0.00000     15.78114         0.000211      0.000000      0.004238
 -----------------------------------------------------------------------------------
    total drift:                               -0.000074     -0.000005     -0.000407


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -94.94349177 eV

  energy  without entropy=      -94.94349177  energy(sigma->0) =      -94.94349177
  enthalpy is  TOTEN    =       -94.93398198 eV   P V=        0.00950979



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


    POTLOK:  cpu time    8.4079: real time    8.4281


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


     LOOP+:  cpu time32399.3345: real time32533.4287
    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):    32466.102
                            User time (sec):    30577.323
                          System time (sec):     1888.778
                         Elapsed time (sec):    32600.523
  
                   Maximum memory used (kb):     1275480.
                   Average memory used (kb):           0.
  
                          Minor page faults:     18496422
                          Major page faults:            0
                 Voluntary context switches:         1953
