 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:21:45) gamma-only       
  
 executed on        TETRALITH-B01 date 2021.10.20  14:49:24
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  16 cores,    1 groups


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


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

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


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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.250-   6 1.08   9 1.15
   2  0.000  0.000  0.500-   7 1.08  10 1.15
   3  0.000  0.000  0.750-   8 1.08  11 1.15
   4  0.000  0.000  1.000-   5 1.08  12 1.15
   5  0.000  0.000  0.064-   4 1.08
   6  0.000  0.000  0.314-   1 1.08
   7  0.000  0.000  0.564-   2 1.08
   8  0.000  0.000  0.814-   3 1.08
   9  0.000  0.000  0.182-   1 1.15
  10  0.000  0.000  0.432-   2 1.15
  11  0.000  0.000  0.682-   3 1.15
  12  0.000  0.000  0.932-   4 1.15
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    30.0000000000
 C/A-ratio  =     0.5643100190
  
  Lattice vectors:
  
 A1 = (  30.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  30.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  16.9293005714)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    30.0000000000
 C/A-ratio  =     0.1410775048
  
  Lattice vectors:
  
 A1 = (  30.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  30.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2323251429)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_4v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    30.0000000000
 C/A-ratio  =     0.1410775048
  
  Lattice vectors:
  
 A1 = (  30.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  30.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2323251429)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     4 '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    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   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   =    500;   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       1.000
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 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
   0.00000000  0.00000000  0.18217917
   0.00000000  0.00000000  0.43217917
   0.00000000  0.00000000  0.68217917
   0.00000000  0.00000000  0.93217917
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  4.23063186
   0.00000000  0.00000000  8.46295700
   0.00000000  0.00000000 12.69528214
   0.00000000  0.00000000 16.92760729
   0.00000000  0.00000000  1.07975716
   0.00000000  0.00000000  5.31208230
   0.00000000  0.00000000  9.54440744
   0.00000000  0.00000000 13.77673259
   0.00000000  0.00000000  3.08416591
   0.00000000  0.00000000  7.31649105
   0.00000000  0.00000000 11.54881619
   0.00000000  0.00000000 15.78114134
 


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


 use parallel FFT for orbitals z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  391394

 maximum and minimum number of plane-waves per node :     24478    24453

 maximum number of plane-waves:    391394
 maximum index in each direction: 
   IXMAX=   69   IYMAX=   69   IZMAX=   39
   IXMIN=  -69   IYMIN=  -69   IZMIN=    0


 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

 use parallel FFT for orbitals z direction half grid
 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.874 (default was   0.699)
       energy cutoff for augmentation   3200.0
 for species   2 augmentation radius   0.650 (default was   0.520)
       energy cutoff for augmentation   3200.0
 for species   3 augmentation radius   0.886 (default was   0.709)
       energy cutoff for augmentation   3200.0

 real space projection operators:
  total allocation   :        669.09 KBytes
  max/ min on nodes  :        168.19          0.00

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

 total amount of memory used by VASP MPI-rank0   747123. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9390. kBytes
   fftplans  :     240207. kBytes
   grid      :     435626. kBytes
   one-center:          1. kBytes
   HF        :          4. kBytes
   nonlr-proj:        197. kBytes
   wavefun   :      31698. kBytes
 
     INWAV:  cpu time    0.6599: real time    0.6645
 Broyden mixing: mesh for mixing (old mesh)
   NGX =139   NGY =139   NGZ = 79
  (NGX  =560   NGY  =560   NGZ  =320)
  gives a total of ****** points

 initial charge density was supplied:
 number of electron      40.0000002 magnetization 
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          561 (set IRDMAX)


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


 initial charge from wavefunction
    FEWALD:  cpu time    0.0003: real time    0.0003


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


    POTLOK:  cpu time    8.4094: real time    8.4598
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   17.8334: real time   17.9558
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8776: real time    0.8847
    --------------------------------------------
      LOOP:  cpu time   27.1628: real time   27.3430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9455689E+02  (-0.7401145E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1984367 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.81456255
  -exchange      EXHF   =        88.41407534
  -V(xc)+E(xc)   XCENC  =       114.22483324
  PAW double counting   =      3780.05470014    -3789.56718985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.04611724
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.55688868 eV

  energy without entropy =      -94.55688868  energy(sigma->0) =      -94.55688868
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4069: real time    8.4599
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   17.7765: real time   17.9131
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8792: real time    0.8852
    --------------------------------------------
      LOOP:  cpu time   27.0661: real time   27.2618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5164012E-01  (-0.3051240E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1962822 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3574.45419263
  -exchange      EXHF   =        88.41868708
  -V(xc)+E(xc)   XCENC  =       114.16574754
  PAW double counting   =      3755.16267365    -3764.65761431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.42120236
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.60852880 eV

  energy without entropy =      -94.60852880  energy(sigma->0) =      -94.60852880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4552: real time    8.5168
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.8196: real time   17.9547
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8757: real time    0.8851
    --------------------------------------------
      LOOP:  cpu time   27.1536: real time   27.3596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2047207E-01  (-0.1210962E-01)
 number of electron      40.0000002 magnetization 
 augmentation part        1.1983588 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3574.22729084
  -exchange      EXHF   =        88.45023541
  -V(xc)+E(xc)   XCENC  =       114.15579998
  PAW double counting   =      3734.16344862    -3743.65268547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -590.69588081
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.62900087 eV

  energy without entropy =      -94.62900087  energy(sigma->0) =      -94.62900087
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4266: real time    8.4785
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.9714: real time   18.2521
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8809: real time    0.8860
    --------------------------------------------
      LOOP:  cpu time   27.2801: real time   27.6177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8385076E-02  (-0.4782061E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2010827 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.15336941
  -exchange      EXHF   =        88.49738602
  -V(xc)+E(xc)   XCENC  =       114.19569221
  PAW double counting   =      3721.69345806    -3731.19095136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.85697369
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.63738595 eV

  energy without entropy =      -94.63738595  energy(sigma->0) =      -94.63738595
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4145: real time    8.4790
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   17.8383: real time   17.9706
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8836: real time    0.8860
    --------------------------------------------
      LOOP:  cpu time   27.1392: real time   27.3384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3250722E-02  (-0.1934669E-02)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2029643 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.62699738
  -exchange      EXHF   =        88.51774984
  -V(xc)+E(xc)   XCENC  =       114.21549873
  PAW double counting   =      3715.82303504    -3725.32811217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.41918296
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64063667 eV

  energy without entropy =      -94.64063667  energy(sigma->0) =      -94.64063667
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4050: real time    8.4720
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   17.8671: real time   18.1289
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8777: real time    0.8860
    --------------------------------------------
      LOOP:  cpu time   27.1529: real time   27.4900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290570E-02  (-0.6810623E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2039625 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.55473242
  -exchange      EXHF   =        88.51643479
  -V(xc)+E(xc)   XCENC  =       114.21130500
  PAW double counting   =      3714.74759479    -3724.25605275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.48384888
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64192724 eV

  energy without entropy =      -94.64192724  energy(sigma->0) =      -94.64192724
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4157: real time    8.4748
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.8180: real time   17.9346
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8844: real time    0.8912
    --------------------------------------------
      LOOP:  cpu time   27.1222: real time   27.3046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4414282E-03  (-0.2459200E-03)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2045621 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.44412594
  -exchange      EXHF   =        88.51383495
  -V(xc)+E(xc)   XCENC  =       114.20728530
  PAW double counting   =      3716.52923407    -3726.03902752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.58694177
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64236867 eV

  energy without entropy =      -94.64236867  energy(sigma->0) =      -94.64236867
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4145: real time    8.4705
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.9498: real time   18.0619
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8716: real time    0.8797
    --------------------------------------------
      LOOP:  cpu time   27.2392: real time   27.4153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1614781E-03  (-0.8585747E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2049651 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.45359887
  -exchange      EXHF   =        88.51519385
  -V(xc)+E(xc)   XCENC  =       114.20827087
  PAW double counting   =      3718.98156036    -3728.49243469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.57889390
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64253014 eV

  energy without entropy =      -94.64253014  energy(sigma->0) =      -94.64253014
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4165: real time    8.4739
    SETDIJ:  cpu time    0.0028: real time    0.0029
    TRIAL :  cpu time   17.8719: real time   17.9860
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8869: real time    0.8918
    --------------------------------------------
      LOOP:  cpu time   27.1784: real time   27.3549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4955079E-04  (-0.3189579E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2051959 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.49082437
  -exchange      EXHF   =        88.51696316
  -V(xc)+E(xc)   XCENC  =       114.20979261
  PAW double counting   =      3720.83857411    -3730.35037891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.54407854
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64257970 eV

  energy without entropy =      -94.64257970  energy(sigma->0) =      -94.64257970
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4146: real time    8.4714
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.9190: real time   18.0329
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8854: real time    0.8877
    --------------------------------------------
      LOOP:  cpu time   27.2200: real time   27.3931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2210606E-04  (-0.1245202E-04)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053016 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.49741897
  -exchange      EXHF   =        88.51725676
  -V(xc)+E(xc)   XCENC  =       114.21033632
  PAW double counting   =      3721.98530641    -3731.49764086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.53781370
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64260180 eV

  energy without entropy =      -94.64260180  energy(sigma->0) =      -94.64260180
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4041: real time    8.4719
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   17.8080: real time   17.9376
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8758: real time    0.8917
    --------------------------------------------
      LOOP:  cpu time   27.0893: real time   27.3026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4204130E-05  (-0.5214245E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47800160
  -exchange      EXHF   =        88.51656674
  -V(xc)+E(xc)   XCENC  =       114.20924781
  PAW double counting   =      3722.58819348    -3732.10074868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55523599
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64260601 eV

  energy without entropy =      -94.64260601  energy(sigma->0) =      -94.64260601
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4154: real time    8.4645
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   17.7855: real time   17.9112
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8805: real time    0.8876
    --------------------------------------------
      LOOP:  cpu time   27.0847: real time   27.2666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5079911E-05  (-0.2470051E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053594 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48174275
  -exchange      EXHF   =        88.51659726
  -V(xc)+E(xc)   XCENC  =       114.20959070
  PAW double counting   =      3722.94851533    -3732.46119999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55174386
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261109 eV

  energy without entropy =      -94.64261109  energy(sigma->0) =      -94.64261109
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2817: real time    8.4723
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   17.8427: real time   17.9781
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8977: real time    0.9031
    --------------------------------------------
      LOOP:  cpu time   27.0246: real time   27.3560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1344511E-06  (-0.1189416E-05)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053542 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47904374
  -exchange      EXHF   =        88.51649481
  -V(xc)+E(xc)   XCENC  =       114.20924819
  PAW double counting   =      3723.13098866    -3732.64367457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55399654
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261095 eV

  energy without entropy =      -94.64261095  energy(sigma->0) =      -94.64261095
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4108: real time    8.4721
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.7914: real time   17.9195
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8751: real time    0.8830
    --------------------------------------------
      LOOP:  cpu time   27.0800: real time   27.2773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1135516E-05  (-0.8842998E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053459 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48203378
  -exchange      EXHF   =        88.51658136
  -V(xc)+E(xc)   XCENC  =       114.20961579
  PAW double counting   =      3723.19532329    -3732.70798911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55148187
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261209 eV

  energy without entropy =      -94.64261209  energy(sigma->0) =      -94.64261209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3960: real time    8.5973
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.8566: real time   17.9730
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8807: real time    0.8872
    --------------------------------------------
      LOOP:  cpu time   27.1359: real time   27.4601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7781782E-06  (-0.7844853E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053433 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47868664
  -exchange      EXHF   =        88.51648405
  -V(xc)+E(xc)   XCENC  =       114.20924847
  PAW double counting   =      3723.18049817    -3732.69313426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55439334
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261131 eV

  energy without entropy =      -94.64261131  energy(sigma->0) =      -94.64261131
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4210: real time    8.4767
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7896: real time   17.8919
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8779: real time    0.8856
    --------------------------------------------
      LOOP:  cpu time   27.0897: real time   27.2554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1429061E-05  (-0.6868684E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053380 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48126952
  -exchange      EXHF   =        88.51655826
  -V(xc)+E(xc)   XCENC  =       114.20957130
  PAW double counting   =      3723.15431908    -3732.66694711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55221699
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261274 eV

  energy without entropy =      -94.64261274  energy(sigma->0) =      -94.64261274
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4179: real time    8.4719
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.9891: real time   18.1035
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8701: real time    0.8842
    --------------------------------------------
      LOOP:  cpu time   27.2786: real time   27.4611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5053871E-06  (-0.6344704E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053372 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47846266
  -exchange      EXHF   =        88.51647670
  -V(xc)+E(xc)   XCENC  =       114.20926345
  PAW double counting   =      3723.12086259    -3732.63347556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55464898
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261223 eV

  energy without entropy =      -94.64261223  energy(sigma->0) =      -94.64261223
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4177: real time    8.4668
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   17.9035: real time   18.0123
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8786: real time    0.8857
    --------------------------------------------
      LOOP:  cpu time   27.2024: real time   27.3675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9801852E-07  (-0.6204527E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053347 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48073639
  -exchange      EXHF   =        88.51654238
  -V(xc)+E(xc)   XCENC  =       114.20948639
  PAW double counting   =      3723.10368458    -3732.61629590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55266562
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261233 eV

  energy without entropy =      -94.64261233  energy(sigma->0) =      -94.64261233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4218: real time    8.4770
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.9777: real time   18.0927
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8813: real time    0.8896
    --------------------------------------------
      LOOP:  cpu time   27.2826: real time   27.4610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1573703E-06  (-0.7122532E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053339 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47965912
  -exchange      EXHF   =        88.51651145
  -V(xc)+E(xc)   XCENC  =       114.20940610
  PAW double counting   =      3723.08957265    -3732.60217634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55363915
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261217 eV

  energy without entropy =      -94.64261217  energy(sigma->0) =      -94.64261217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4010: real time    8.4668
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   17.9068: real time   18.0361
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8780: real time    0.8857
    --------------------------------------------
      LOOP:  cpu time   27.1887: real time   27.3914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1365770E-06  (-0.6666498E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053333 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47954383
  -exchange      EXHF   =        88.51650984
  -V(xc)+E(xc)   XCENC  =       114.20938635
  PAW double counting   =      3723.08209220    -3732.59469327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55373583
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261231 eV

  energy without entropy =      -94.64261231  energy(sigma->0) =      -94.64261231
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4117: real time    8.4683
    SETDIJ:  cpu time    0.0041: real time    0.0042
    TRIAL :  cpu time   17.7764: real time   18.0457
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8825: real time    0.8852
    --------------------------------------------
      LOOP:  cpu time   27.0763: real time   27.4049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4761259E-06  (-0.5674080E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053332 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48004805
  -exchange      EXHF   =        88.51652312
  -V(xc)+E(xc)   XCENC  =       114.20941274
  PAW double counting   =      3723.07939132    -3732.59199142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55327273
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261279 eV

  energy without entropy =      -94.64261279  energy(sigma->0) =      -94.64261279
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3988: real time    8.4693
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   17.8240: real time   17.9701
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8793: real time    0.8859
    --------------------------------------------
      LOOP:  cpu time   27.1089: real time   27.3320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5911702E-06  (-0.5511771E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053325 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48021015
  -exchange      EXHF   =        88.51652731
  -V(xc)+E(xc)   XCENC  =       114.20945400
  PAW double counting   =      3723.07756765    -3732.59016762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55315561
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261219 eV

  energy without entropy =      -94.64261219  energy(sigma->0) =      -94.64261219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4163: real time    8.4756
    SETDIJ:  cpu time    0.0037: real time    0.0038
    TRIAL :  cpu time   17.7268: real time   17.8489
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8822: real time    0.8892
    --------------------------------------------
      LOOP:  cpu time   27.0294: real time   27.2178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3601781E-07  (-0.6033549E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053334 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47933240
  -exchange      EXHF   =        88.51650116
  -V(xc)+E(xc)   XCENC  =       114.20935730
  PAW double counting   =      3723.07531145    -3732.58790920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55391279
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261223 eV

  energy without entropy =      -94.64261223  energy(sigma->0) =      -94.64261223
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3717: real time    8.5811
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.8278: real time   17.9422
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8870: real time    0.8947
    --------------------------------------------
      LOOP:  cpu time   27.0878: real time   27.4193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7238305E-07  (-0.5617283E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48035446
  -exchange      EXHF   =        88.51653167
  -V(xc)+E(xc)   XCENC  =       114.20945044
  PAW double counting   =      3723.07625002    -3732.58885043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55301177
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261230 eV

  energy without entropy =      -94.64261230  energy(sigma->0) =      -94.64261230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4227: real time    8.4757
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   17.7630: real time   17.8715
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8791: real time    0.8871
    --------------------------------------------
      LOOP:  cpu time   27.0682: real time   27.2377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3582841E-06  (-0.6022132E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982757
  -exchange      EXHF   =        88.51651606
  -V(xc)+E(xc)   XCENC  =       114.20939398
  PAW double counting   =      3723.07563918    -3732.58823786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55346869
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261266 eV

  energy without entropy =      -94.64261266  energy(sigma->0) =      -94.64261266
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.5422: real time    8.5930
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   17.7857: real time   17.8983
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8891: real time    0.8958
    --------------------------------------------
      LOOP:  cpu time   27.2189: real time   27.3889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3113969E-06  (-0.6467022E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47991415
  -exchange      EXHF   =        88.51651831
  -V(xc)+E(xc)   XCENC  =       114.20943226
  PAW double counting   =      3723.07588019    -3732.58847870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55342250
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261235 eV

  energy without entropy =      -94.64261235  energy(sigma->0) =      -94.64261235
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4154: real time    8.4655
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   17.7616: real time   17.8819
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8769: real time    0.8848
    --------------------------------------------
      LOOP:  cpu time   27.0574: real time   27.2358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1676744E-06  (-0.5853875E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980190
  -exchange      EXHF   =        88.51651501
  -V(xc)+E(xc)   XCENC  =       114.20938019
  PAW double counting   =      3723.07543378    -3732.58803297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55347885
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261252 eV

  energy without entropy =      -94.64261252  energy(sigma->0) =      -94.64261252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4237: real time    8.4766
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.9473: real time   18.0771
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8737: real time    0.8818
    --------------------------------------------
      LOOP:  cpu time   27.2462: real time   27.4371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1844901E-06  (-0.4861199E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053324 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48026667
  -exchange      EXHF   =        88.51652892
  -V(xc)+E(xc)   XCENC  =       114.20944849
  PAW double counting   =      3723.07628613    -3732.58888581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55309564
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261233 eV

  energy without entropy =      -94.64261233  energy(sigma->0) =      -94.64261233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4111: real time    8.4674
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.6688: real time   17.8750
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8772: real time    0.8837
    --------------------------------------------
      LOOP:  cpu time   26.9594: real time   27.2284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9523364E-07  (-0.5070038E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47964809
  -exchange      EXHF   =        88.51650972
  -V(xc)+E(xc)   XCENC  =       114.20938098
  PAW double counting   =      3723.07561381    -3732.58821184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55362925
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261243 eV

  energy without entropy =      -94.64261243  energy(sigma->0) =      -94.64261243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4142: real time    8.4740
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   17.6423: real time   17.9033
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8710: real time    0.8894
    --------------------------------------------
      LOOP:  cpu time   26.9339: real time   27.2730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6358687E-07  (-0.4891684E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053325 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48011671
  -exchange      EXHF   =        88.51652469
  -V(xc)+E(xc)   XCENC  =       114.20943537
  PAW double counting   =      3723.07596134    -3732.58856107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55322823
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261236 eV

  energy without entropy =      -94.64261236  energy(sigma->0) =      -94.64261236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4162: real time    8.4767
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   17.7577: real time   17.9583
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8817: real time    0.8842
    --------------------------------------------
      LOOP:  cpu time   27.0576: real time   27.3212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1063659E-06  (-0.4811728E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47975016
  -exchange      EXHF   =        88.51651326
  -V(xc)+E(xc)   XCENC  =       114.20938999
  PAW double counting   =      3723.07568917    -3732.58828763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353913
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261226 eV

  energy without entropy =      -94.64261226  energy(sigma->0) =      -94.64261226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4029: real time    8.4688
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.6747: real time   17.9361
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8821: real time    0.8881
    --------------------------------------------
      LOOP:  cpu time   26.9607: real time   27.2941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1451099E-07  (-0.5082533E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48016874
  -exchange      EXHF   =        88.51652546
  -V(xc)+E(xc)   XCENC  =       114.20943708
  PAW double counting   =      3723.07611685    -3732.58871653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55317864
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261227 eV

  energy without entropy =      -94.64261227  energy(sigma->0) =      -94.64261227
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4189: real time    8.4656
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.8079: real time   17.9623
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8745: real time    0.8823
    --------------------------------------------
      LOOP:  cpu time   27.1022: real time   27.3112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1496096E-06  (-0.5748129E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47976078
  -exchange      EXHF   =        88.51651372
  -V(xc)+E(xc)   XCENC  =       114.20938781
  PAW double counting   =      3723.07564510    -3732.58824367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352655
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261212 eV

  energy without entropy =      -94.64261212  energy(sigma->0) =      -94.64261212
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4238: real time    8.4802
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.8078: real time   17.9185
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8793: real time    0.8867
    --------------------------------------------
      LOOP:  cpu time   27.1124: real time   27.2869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1946264E-06  (-0.6715800E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48003512
  -exchange      EXHF   =        88.51652192
  -V(xc)+E(xc)   XCENC  =       114.20944559
  PAW double counting   =      3723.07602541    -3732.58862448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55331787
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261232 eV

  energy without entropy =      -94.64261232  energy(sigma->0) =      -94.64261232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4835: real time    8.5366
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.8340: real time   18.0073
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8762: real time    0.8827
    --------------------------------------------
      LOOP:  cpu time   27.1961: real time   27.4289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9533414E-07  (-0.6514283E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47962193
  -exchange      EXHF   =        88.51651006
  -V(xc)+E(xc)   XCENC  =       114.20937531
  PAW double counting   =      3723.07527374    -3732.58787259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55364923
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261241 eV

  energy without entropy =      -94.64261241  energy(sigma->0) =      -94.64261241
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4163: real time    8.4658
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   17.8222: real time   17.9332
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8770: real time    0.8839
    --------------------------------------------
      LOOP:  cpu time   27.1178: real time   27.2851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6051414E-07  (-0.4833518E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053325 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48023697
  -exchange      EXHF   =        88.51652761
  -V(xc)+E(xc)   XCENC  =       114.20944467
  PAW double counting   =      3723.07622482    -3732.58882460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55312024
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261247 eV

  energy without entropy =      -94.64261247  energy(sigma->0) =      -94.64261247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4059: real time    8.4688
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7393: real time   17.8686
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8781: real time    0.8861
    --------------------------------------------
      LOOP:  cpu time   27.0258: real time   27.2260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2646107E-06  (-0.4699898E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47968956
  -exchange      EXHF   =        88.51651186
  -V(xc)+E(xc)   XCENC  =       114.20938222
  PAW double counting   =      3723.07550782    -3732.58810602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55359075
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261221 eV

  energy without entropy =      -94.64261221  energy(sigma->0) =      -94.64261221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4144: real time    8.4732
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.7222: real time   17.8553
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8809: real time    0.8882
    --------------------------------------------
      LOOP:  cpu time   27.0204: real time   27.2197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7730023E-07  (-0.4603236E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48017656
  -exchange      EXHF   =        88.51652538
  -V(xc)+E(xc)   XCENC  =       114.20943947
  PAW double counting   =      3723.07608954    -3732.58868915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55317320
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261229 eV

  energy without entropy =      -94.64261229  energy(sigma->0) =      -94.64261229
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4099: real time    8.4718
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   17.7503: real time   18.0320
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8763: real time    0.8850
    --------------------------------------------
      LOOP:  cpu time   27.0394: real time   27.3916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1421031E-06  (-0.4510580E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982311
  -exchange      EXHF   =        88.51651578
  -V(xc)+E(xc)   XCENC  =       114.20937718
  PAW double counting   =      3723.07553186    -3732.58813092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55345546
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261243 eV

  energy without entropy =      -94.64261243  energy(sigma->0) =      -94.64261243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4018: real time    8.4623
    SETDIJ:  cpu time    0.0430: real time    0.0431
    TRIAL :  cpu time   17.7441: real time   17.8835
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8765: real time    0.8849
    --------------------------------------------
      LOOP:  cpu time   27.0658: real time   27.2741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4918761E-06  (-0.4484549E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48024207
  -exchange      EXHF   =        88.51652783
  -V(xc)+E(xc)   XCENC  =       114.20945912
  PAW double counting   =      3723.07635828    -3732.58895768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55312966
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261194 eV

  energy without entropy =      -94.64261194  energy(sigma->0) =      -94.64261194
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4041: real time    8.4742
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.7874: real time   18.0536
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8831: real time    0.8916
    --------------------------------------------
      LOOP:  cpu time   27.0762: real time   27.4210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4081508E-06  (-0.5149769E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47955424
  -exchange      EXHF   =        88.51650712
  -V(xc)+E(xc)   XCENC  =       114.20936832
  PAW double counting   =      3723.07525851    -3732.58785681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55370749
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261234 eV

  energy without entropy =      -94.64261234  energy(sigma->0) =      -94.64261234
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4165: real time    8.4734
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   17.7039: real time   17.8242
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8730: real time    0.8793
    --------------------------------------------
      LOOP:  cpu time   26.9959: real time   27.1793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1866056E-07  (-0.5181803E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48012758
  -exchange      EXHF   =        88.51652463
  -V(xc)+E(xc)   XCENC  =       114.20943933
  PAW double counting   =      3723.07601948    -3732.58861907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55322136
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261233 eV

  energy without entropy =      -94.64261233  energy(sigma->0) =      -94.64261233
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4158: real time    8.4648
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   18.0081: real time   18.1256
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8802: real time    0.8878
    --------------------------------------------
      LOOP:  cpu time   27.3079: real time   27.4820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1467502E-06  (-0.4759767E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978946
  -exchange      EXHF   =        88.51651499
  -V(xc)+E(xc)   XCENC  =       114.20938496
  PAW double counting   =      3723.07552929    -3732.58812810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349610
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261218 eV

  energy without entropy =      -94.64261218  energy(sigma->0) =      -94.64261218
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4229: real time    8.4779
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   17.8736: real time   18.0104
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8812: real time    0.8896
    --------------------------------------------
      LOOP:  cpu time   27.1798: real time   27.3800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8158167E-09  (-0.4626468E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48022510
  -exchange      EXHF   =        88.51652693
  -V(xc)+E(xc)   XCENC  =       114.20942862
  PAW double counting   =      3723.07623616    -3732.58883575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55311527
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261218 eV

  energy without entropy =      -94.64261218  energy(sigma->0) =      -94.64261218
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4215: real time    8.4732
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   17.6961: real time   17.8181
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8765: real time    0.8853
    --------------------------------------------
      LOOP:  cpu time   26.9969: real time   27.1793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3126656E-06  (-0.5215096E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053325 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48004108
  -exchange      EXHF   =        88.51652222
  -V(xc)+E(xc)   XCENC  =       114.20942071
  PAW double counting   =      3723.07586726    -3732.58846671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55328712
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261249 eV

  energy without entropy =      -94.64261249  energy(sigma->0) =      -94.64261249
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4993: real time    8.5573
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   17.7081: real time   17.8461
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8827: real time    0.8892
    --------------------------------------------
      LOOP:  cpu time   27.0934: real time   27.2958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5159109E-06  (-0.5629723E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47972513
  -exchange      EXHF   =        88.51651260
  -V(xc)+E(xc)   XCENC  =       114.20939415
  PAW double counting   =      3723.07568762    -3732.58828586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55356760
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261198 eV

  energy without entropy =      -94.64261198  energy(sigma->0) =      -94.64261198
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4050: real time    8.4721
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.6572: real time   17.7919
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8803: real time    0.8882
    --------------------------------------------
      LOOP:  cpu time   26.9438: real time   27.1534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7702524E-06  (-0.4907352E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48012376
  -exchange      EXHF   =        88.51652415
  -V(xc)+E(xc)   XCENC  =       114.20944186
  PAW double counting   =      3723.07603294    -3732.58863261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55322756
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261275 eV

  energy without entropy =      -94.64261275  energy(sigma->0) =      -94.64261275
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2769: real time    8.4773
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   17.5903: real time   17.7336
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8783: real time    0.8864
    --------------------------------------------
      LOOP:  cpu time   26.7486: real time   27.1005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4969770E-06  (-0.4603204E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47968592
  -exchange      EXHF   =        88.51651187
  -V(xc)+E(xc)   XCENC  =       114.20937610
  PAW double counting   =      3723.07535514    -3732.58795374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55358793
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261225 eV

  energy without entropy =      -94.64261225  energy(sigma->0) =      -94.64261225
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4181: real time    8.4726
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   17.7829: real time   17.9272
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8774: real time    0.8857
    --------------------------------------------
      LOOP:  cpu time   27.0812: real time   27.2884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8312554E-07  (-0.4665185E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48019106
  -exchange      EXHF   =        88.51652596
  -V(xc)+E(xc)   XCENC  =       114.20944642
  PAW double counting   =      3723.07618587    -3732.58878535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55316640
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261233 eV

  energy without entropy =      -94.64261233  energy(sigma->0) =      -94.64261233
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4138: real time    8.4780
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   18.8569: real time   19.1326
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8772: real time    0.8851
    --------------------------------------------
      LOOP:  cpu time   28.1505: real time   28.4983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3993932E-06  (-0.5065868E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977980
  -exchange      EXHF   =        88.51651480
  -V(xc)+E(xc)   XCENC  =       114.20938301
  PAW double counting   =      3723.07539672    -3732.58799567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350403
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261273 eV

  energy without entropy =      -94.64261273  energy(sigma->0) =      -94.64261273
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4625: real time    8.5209
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   17.8367: real time   17.9630
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8799: real time    0.8826
    --------------------------------------------
      LOOP:  cpu time   27.1811: real time   27.3685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4162284E-06  (-0.4592100E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48005913
  -exchange      EXHF   =        88.51652207
  -V(xc)+E(xc)   XCENC  =       114.20944029
  PAW double counting   =      3723.07609642    -3732.58869542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55328878
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261232 eV

  energy without entropy =      -94.64261232  energy(sigma->0) =      -94.64261232
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4157: real time    8.4746
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   17.9570: real time   18.0747
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8778: real time    0.8861
    --------------------------------------------
      LOOP:  cpu time   27.2543: real time   27.4391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2157049E-07  (-0.4419514E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979741
  -exchange      EXHF   =        88.51651490
  -V(xc)+E(xc)   XCENC  =       114.20938704
  PAW double counting   =      3723.07547352    -3732.58807260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348998
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261229 eV

  energy without entropy =      -94.64261229  energy(sigma->0) =      -94.64261229
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4156: real time    8.4727
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   17.8745: real time   17.9939
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8867: real time    0.8946
    --------------------------------------------
      LOOP:  cpu time   27.1821: real time   27.3664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3940795E-07  (-0.4728707E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48007361
  -exchange      EXHF   =        88.51652347
  -V(xc)+E(xc)   XCENC  =       114.20943437
  PAW double counting   =      3723.07591948    -3732.58851891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55326936
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261233 eV

  energy without entropy =      -94.64261233  energy(sigma->0) =      -94.64261233
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4112: real time    8.4701
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.9691: real time   18.0942
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8768: real time    0.8836
    --------------------------------------------
      LOOP:  cpu time   27.2588: real time   27.4496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6249229E-07  (-0.4742098E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982324
  -exchange      EXHF   =        88.51651470
  -V(xc)+E(xc)   XCENC  =       114.20940360
  PAW double counting   =      3723.07571463    -3732.58831329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348102
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261240 eV

  energy without entropy =      -94.64261240  energy(sigma->0) =      -94.64261240
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4083: real time    8.4760
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   17.8705: real time   18.0128
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8819: real time    0.8892
    --------------------------------------------
      LOOP:  cpu time   27.1638: real time   27.3812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2443712E-06  (-0.3985679E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47997103
  -exchange      EXHF   =        88.51652042
  -V(xc)+E(xc)   XCENC  =       114.20941006
  PAW double counting   =      3723.07566878    -3732.58826818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55334493
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261264 eV

  energy without entropy =      -94.64261264  energy(sigma->0) =      -94.64261264
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4092: real time    8.4758
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7949: real time   18.0767
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8847: real time    0.8912
    --------------------------------------------
      LOOP:  cpu time   27.0898: real time   27.4447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1311041E-06  (-0.3916605E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47998227
  -exchange      EXHF   =        88.51652048
  -V(xc)+E(xc)   XCENC  =       114.20943100
  PAW double counting   =      3723.07581878    -3732.58841801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55335498
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261277 eV

  energy without entropy =      -94.64261277  energy(sigma->0) =      -94.64261277
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4148: real time    8.4800
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.8843: real time   18.0147
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8790: real time    0.8859
    --------------------------------------------
      LOOP:  cpu time   27.1792: real time   27.3816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2211282E-06  (-0.3937822E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47970279
  -exchange      EXHF   =        88.51651125
  -V(xc)+E(xc)   XCENC  =       114.20938898
  PAW double counting   =      3723.07550602    -3732.58810451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55358373
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261255 eV

  energy without entropy =      -94.64261255  energy(sigma->0) =      -94.64261255
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4042: real time    8.4681
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   17.8095: real time   17.9462
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8906: real time    0.8988
    --------------------------------------------
      LOOP:  cpu time   27.1090: real time   27.3178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3510577E-06  (-0.3935579E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053332 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48001745
  -exchange      EXHF   =        88.51652170
  -V(xc)+E(xc)   XCENC  =       114.20941939
  PAW double counting   =      3723.07581028    -3732.58840958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55330878
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261220 eV

  energy without entropy =      -94.64261220  energy(sigma->0) =      -94.64261220
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.2838: real time    8.4814
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.7846: real time   17.9216
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8747: real time    0.8847
    --------------------------------------------
      LOOP:  cpu time   26.9447: real time   27.2894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1896451E-06  (-0.4094373E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053323 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48011763
  -exchange      EXHF   =        88.51652482
  -V(xc)+E(xc)   XCENC  =       114.20942338
  PAW double counting   =      3723.07578961    -3732.58838955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55321526
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261239 eV

  energy without entropy =      -94.64261239  energy(sigma->0) =      -94.64261239
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4507: real time    8.5020
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   17.7251: real time   17.8436
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8837: real time    0.8903
    --------------------------------------------
      LOOP:  cpu time   27.0625: real time   27.2388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1002486E-06  (-0.3911614E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47976100
  -exchange      EXHF   =        88.51651250
  -V(xc)+E(xc)   XCENC  =       114.20939430
  PAW double counting   =      3723.07575584    -3732.58835388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353228
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261229 eV

  energy without entropy =      -94.64261229  energy(sigma->0) =      -94.64261229
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4164: real time    8.4678
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   17.9505: real time   18.0631
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8761: real time    0.8838
    --------------------------------------------
      LOOP:  cpu time   27.2471: real time   27.4189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4922117E-06  (-0.3674191E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48006262
  -exchange      EXHF   =        88.51652306
  -V(xc)+E(xc)   XCENC  =       114.20943245
  PAW double counting   =      3723.07584133    -3732.58844084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55327840
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261278 eV

  energy without entropy =      -94.64261278  energy(sigma->0) =      -94.64261278
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4208: real time    8.4748
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   17.8141: real time   17.9283
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8849: real time    0.8871
    --------------------------------------------
      LOOP:  cpu time   27.1226: real time   27.2931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5541983E-06  (-0.3890382E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47986786
  -exchange      EXHF   =        88.51651699
  -V(xc)+E(xc)   XCENC  =       114.20940901
  PAW double counting   =      3723.07553869    -3732.58813790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55344340
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261223 eV

  energy without entropy =      -94.64261223  energy(sigma->0) =      -94.64261223
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4183: real time    8.4728
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.8981: real time   18.0259
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8804: real time    0.8872
    --------------------------------------------
      LOOP:  cpu time   27.1995: real time   27.3885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8987126E-07  (-0.3824569E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053333 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47985648
  -exchange      EXHF   =        88.51651536
  -V(xc)+E(xc)   XCENC  =       114.20939489
  PAW double counting   =      3723.07578175    -3732.58838038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55343951
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261214 eV

  energy without entropy =      -94.64261214  energy(sigma->0) =      -94.64261214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4079: real time    8.4731
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   17.7988: real time   17.9284
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8716: real time    0.8884
    --------------------------------------------
      LOOP:  cpu time   27.0804: real time   27.2920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7553203E-06  (-0.3422771E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053323 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48026154
  -exchange      EXHF   =        88.51652920
  -V(xc)+E(xc)   XCENC  =       114.20944959
  PAW double counting   =      3723.07606331    -3732.58866339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55310229
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261289 eV

  energy without entropy =      -94.64261289  energy(sigma->0) =      -94.64261289
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4158: real time    8.4718
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7966: real time   18.0620
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8798: real time    0.8884
    --------------------------------------------
      LOOP:  cpu time   27.0932: real time   27.4232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1054134E-05  (-0.2992839E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47956759
  -exchange      EXHF   =        88.51650789
  -V(xc)+E(xc)   XCENC  =       114.20937752
  PAW double counting   =      3723.07537374    -3732.58797156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55370407
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261184 eV

  energy without entropy =      -94.64261184  energy(sigma->0) =      -94.64261184
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3967: real time    8.4676
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   17.8249: real time   17.9529
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8888: real time    0.8962
    --------------------------------------------
      LOOP:  cpu time   27.1119: real time   27.3182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8554489E-06  (-0.2992051E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48016288
  -exchange      EXHF   =        88.51652452
  -V(xc)+E(xc)   XCENC  =       114.20944566
  PAW double counting   =      3723.07607748    -3732.58867709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55319262
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261269 eV

  energy without entropy =      -94.64261269  energy(sigma->0) =      -94.64261269
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4068: real time    8.4649
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   17.7527: real time   17.8987
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8785: real time    0.8865
    --------------------------------------------
      LOOP:  cpu time   27.0427: real time   27.2548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4524263E-06  (-0.3475586E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977240
  -exchange      EXHF   =        88.51651490
  -V(xc)+E(xc)   XCENC  =       114.20938681
  PAW double counting   =      3723.07532823    -3732.58792738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351464
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261224 eV

  energy without entropy =      -94.64261224  energy(sigma->0) =      -94.64261224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4169: real time    8.4719
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   17.8592: real time   17.9802
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8794: real time    0.8818
    --------------------------------------------
      LOOP:  cpu time   27.1587: real time   27.3371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3734076E-06  (-0.3767871E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48002880
  -exchange      EXHF   =        88.51652082
  -V(xc)+E(xc)   XCENC  =       114.20944794
  PAW double counting   =      3723.07602029    -3732.58861929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55332582
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261261 eV

  energy without entropy =      -94.64261261  energy(sigma->0) =      -94.64261261
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4206: real time    8.4749
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   17.7813: real time   17.8988
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8787: real time    0.8851
    --------------------------------------------
      LOOP:  cpu time   27.0834: real time   27.2617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6801270E-06  (-0.3543909E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053333 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47955179
  -exchange      EXHF   =        88.51650829
  -V(xc)+E(xc)   XCENC  =       114.20935244
  PAW double counting   =      3723.07510980    -3732.58770818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55369473
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261193 eV

  energy without entropy =      -94.64261193  energy(sigma->0) =      -94.64261193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4243: real time    8.4740
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   17.7549: real time   17.8789
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8825: real time    0.8895
    --------------------------------------------
      LOOP:  cpu time   27.0635: real time   27.2442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9617161E-06  (-0.2856509E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053325 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48046553
  -exchange      EXHF   =        88.51653412
  -V(xc)+E(xc)   XCENC  =       114.20947917
  PAW double counting   =      3723.07645304    -3732.58905344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55293249
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261290 eV

  energy without entropy =      -94.64261290  energy(sigma->0) =      -94.64261290
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4695: real time    8.5271
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   17.7534: real time   17.8664
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8786: real time    0.8867
    --------------------------------------------
      LOOP:  cpu time   27.1035: real time   27.2821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8459529E-06  (-0.2872189E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47950946
  -exchange      EXHF   =        88.51650609
  -V(xc)+E(xc)   XCENC  =       114.20935510
  PAW double counting   =      3723.07517096    -3732.58776896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55373801
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261205 eV

  energy without entropy =      -94.64261205  energy(sigma->0) =      -94.64261205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4237: real time    8.4795
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.7864: real time   17.9032
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8795: real time    0.8892
    --------------------------------------------
      LOOP:  cpu time   27.0922: real time   27.2745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4518774E-06  (-0.3012977E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053325 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48020968
  -exchange      EXHF   =        88.51652703
  -V(xc)+E(xc)   XCENC  =       114.20946816
  PAW double counting   =      3723.07610329    -3732.58870306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55317048
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261250 eV

  energy without entropy =      -94.64261250  energy(sigma->0) =      -94.64261250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4294: real time    8.4803
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   17.7218: real time   17.8323
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8744: real time    0.8811
    --------------------------------------------
      LOOP:  cpu time   27.0287: real time   27.1968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5240640E-06  (-0.3595057E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053333 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47955022
  -exchange      EXHF   =        88.51650735
  -V(xc)+E(xc)   XCENC  =       114.20934766
  PAW double counting   =      3723.07521511    -3732.58781342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55369070
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261198 eV

  energy without entropy =      -94.64261198  energy(sigma->0) =      -94.64261198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4219: real time    8.4708
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   17.7707: real time   17.8790
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8916: real time    0.8992
    --------------------------------------------
      LOOP:  cpu time   27.0868: real time   27.2517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6284367E-06  (-0.3371277E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053324 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48042649
  -exchange      EXHF   =        88.51653365
  -V(xc)+E(xc)   XCENC  =       114.20947961
  PAW double counting   =      3723.07638579    -3732.58898616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55297124
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261261 eV

  energy without entropy =      -94.64261261  energy(sigma->0) =      -94.64261261
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4151: real time    8.4685
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   17.8226: real time   17.9446
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8827: real time    0.8888
    --------------------------------------------
      LOOP:  cpu time   27.1244: real time   27.3059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4145895E-06  (-0.2839179E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053332 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47949590
  -exchange      EXHF   =        88.51650585
  -V(xc)+E(xc)   XCENC  =       114.20934915
  PAW double counting   =      3723.07523313    -3732.58783105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55374561
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261219 eV

  energy without entropy =      -94.64261219  energy(sigma->0) =      -94.64261219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4168: real time    8.4728
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   17.7557: real time   17.8704
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8780: real time    0.8873
    --------------------------------------------
      LOOP:  cpu time   27.0544: real time   27.2344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4488661E-06  (-0.2612244E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48033093
  -exchange      EXHF   =        88.51652990
  -V(xc)+E(xc)   XCENC  =       114.20947397
  PAW double counting   =      3723.07627325    -3732.58887330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55305777
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261264 eV

  energy without entropy =      -94.64261264  energy(sigma->0) =      -94.64261264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4086: real time    8.4717
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   17.7780: real time   17.8971
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8766: real time    0.8826
    --------------------------------------------
      LOOP:  cpu time   27.0665: real time   27.2548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8140069E-06  (-0.2871113E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47953765
  -exchange      EXHF   =        88.51650745
  -V(xc)+E(xc)   XCENC  =       114.20934644
  PAW double counting   =      3723.07510993    -3732.58770825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55370198
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261183 eV

  energy without entropy =      -94.64261183  energy(sigma->0) =      -94.64261183
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4243: real time    8.4728
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.7587: real time   17.8781
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8756: real time    0.8835
    --------------------------------------------
      LOOP:  cpu time   27.0609: real time   27.2366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9227497E-06  (-0.3013587E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48037011
  -exchange      EXHF   =        88.51653086
  -V(xc)+E(xc)   XCENC  =       114.20949982
  PAW double counting   =      3723.07643943    -3732.58903934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55304565
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261275 eV

  energy without entropy =      -94.64261275  energy(sigma->0) =      -94.64261275
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4189: real time    8.4674
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.7800: real time   17.8978
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8817: real time    0.8870
    --------------------------------------------
      LOOP:  cpu time   27.0858: real time   27.2575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9222231E-06  (-0.3288828E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47930689
  -exchange      EXHF   =        88.51650116
  -V(xc)+E(xc)   XCENC  =       114.20930850
  PAW double counting   =      3723.07470248    -3732.58730062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55388869
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261183 eV

  energy without entropy =      -94.64261183  energy(sigma->0) =      -94.64261183
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4236: real time    8.4757
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7746: real time   17.8873
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8828: real time    0.8851
    --------------------------------------------
      LOOP:  cpu time   27.0821: real time   27.2492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8560123E-06  (-0.2877430E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48049683
  -exchange      EXHF   =        88.51653493
  -V(xc)+E(xc)   XCENC  =       114.20950293
  PAW double counting   =      3723.07668693    -3732.58928699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55292589
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261268 eV

  energy without entropy =      -94.64261268  energy(sigma->0) =      -94.64261268
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4246: real time    8.4784
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   17.7750: real time   17.8909
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8803: real time    0.8863
    --------------------------------------------
      LOOP:  cpu time   27.0826: real time   27.2618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3217510E-06  (-0.3062287E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47953591
  -exchange      EXHF   =        88.51650693
  -V(xc)+E(xc)   XCENC  =       114.20936719
  PAW double counting   =      3723.07513766    -3732.58773603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55372443
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261236 eV

  energy without entropy =      -94.64261236  energy(sigma->0) =      -94.64261236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4317: real time    8.4814
    SETDIJ:  cpu time    0.0038: real time    0.0039
    TRIAL :  cpu time   17.7362: real time   17.8508
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8763: real time    0.8840
    --------------------------------------------
      LOOP:  cpu time   27.0484: real time   27.2204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1724175E-07  (-0.2868139E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47986178
  -exchange      EXHF   =        88.51651648
  -V(xc)+E(xc)   XCENC  =       114.20941152
  PAW double counting   =      3723.07563943    -3732.58823835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55345192
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261238 eV

  energy without entropy =      -94.64261238  energy(sigma->0) =      -94.64261238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4304: real time    8.4807
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   17.7387: real time   17.8568
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8822: real time    0.8883
    --------------------------------------------
      LOOP:  cpu time   27.0537: real time   27.2282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3274918E-06  (-0.2238093E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48009708
  -exchange      EXHF   =        88.51652432
  -V(xc)+E(xc)   XCENC  =       114.20942421
  PAW double counting   =      3723.07584457    -3732.58844439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55323658
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261271 eV

  energy without entropy =      -94.64261271  energy(sigma->0) =      -94.64261271
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4257: real time    8.4788
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   17.7502: real time   17.8584
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8803: real time    0.8825
    --------------------------------------------
      LOOP:  cpu time   27.0592: real time   27.2227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4730509E-07  (-0.2184747E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47996798
  -exchange      EXHF   =        88.51651904
  -V(xc)+E(xc)   XCENC  =       114.20942191
  PAW double counting   =      3723.07580907    -3732.58840822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55335872
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261266 eV

  energy without entropy =      -94.64261266  energy(sigma->0) =      -94.64261266
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4229: real time    8.4787
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   17.7870: real time   17.8945
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8790: real time    0.8870
    --------------------------------------------
      LOOP:  cpu time   27.0915: real time   27.2629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2529741E-06  (-0.2517378E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47973311
  -exchange      EXHF   =        88.51651267
  -V(xc)+E(xc)   XCENC  =       114.20941391
  PAW double counting   =      3723.07550323    -3732.58810180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55357955
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261241 eV

  energy without entropy =      -94.64261241  energy(sigma->0) =      -94.64261241
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4160: real time    8.4731
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.8053: real time   17.9168
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8931: real time    0.9003
    --------------------------------------------
      LOOP:  cpu time   27.1155: real time   27.2912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4725803E-06  (-0.2540890E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47983089
  -exchange      EXHF   =        88.51651605
  -V(xc)+E(xc)   XCENC  =       114.20939015
  PAW double counting   =      3723.07542416    -3732.58802347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55346111
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261288 eV

  energy without entropy =      -94.64261288  energy(sigma->0) =      -94.64261288
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4213: real time    8.4696
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.7259: real time   17.8362
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8815: real time    0.8894
    --------------------------------------------
      LOOP:  cpu time   27.0302: real time   27.1966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4629387E-06  (-0.2284268E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48002909
  -exchange      EXHF   =        88.51652114
  -V(xc)+E(xc)   XCENC  =       114.20943580
  PAW double counting   =      3723.07603795    -3732.58863691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55331354
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261242 eV

  energy without entropy =      -94.64261242  energy(sigma->0) =      -94.64261242
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4147: real time    8.4771
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7779: real time   17.8906
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8823: real time    0.8849
    --------------------------------------------
      LOOP:  cpu time   27.0770: real time   27.2547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297958E-06  (-0.2246313E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47989150
  -exchange      EXHF   =        88.51651726
  -V(xc)+E(xc)   XCENC  =       114.20941261
  PAW double counting   =      3723.07557164    -3732.58817079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55342400
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261255 eV

  energy without entropy =      -94.64261255  energy(sigma->0) =      -94.64261255
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4119: real time    8.4688
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.7668: real time   17.8783
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8790: real time    0.8870
    --------------------------------------------
      LOOP:  cpu time   27.0589: real time   27.2353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2985175E-06  (-0.2142011E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982108
  -exchange      EXHF   =        88.51651577
  -V(xc)+E(xc)   XCENC  =       114.20940376
  PAW double counting   =      3723.07544470    -3732.58804375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348389
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261225 eV

  energy without entropy =      -94.64261225  energy(sigma->0) =      -94.64261225
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4241: real time    8.4719
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   17.8291: real time   17.9474
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8847: real time    0.8910
    --------------------------------------------
      LOOP:  cpu time   27.1397: real time   27.3120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5981174E-06  (-0.2125931E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47994458
  -exchange      EXHF   =        88.51651878
  -V(xc)+E(xc)   XCENC  =       114.20942757
  PAW double counting   =      3723.07578002    -3732.58837903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55338784
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261285 eV

  energy without entropy =      -94.64261285  energy(sigma->0) =      -94.64261285
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4191: real time    8.4683
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7048: real time   17.8169
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8798: real time    0.8852
    --------------------------------------------
      LOOP:  cpu time   27.0055: real time   27.1722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7156627E-06  (-0.2306237E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982684
  -exchange      EXHF   =        88.51651510
  -V(xc)+E(xc)   XCENC  =       114.20939710
  PAW double counting   =      3723.07558015    -3732.58817904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55347084
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261213 eV

  energy without entropy =      -94.64261213  energy(sigma->0) =      -94.64261213
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4202: real time    8.4758
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7661: real time   17.8828
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8754: real time    0.8813
    --------------------------------------------
      LOOP:  cpu time   27.0630: real time   27.2413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4300873E-06  (-0.2405976E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48004832
  -exchange      EXHF   =        88.51652246
  -V(xc)+E(xc)   XCENC  =       114.20942203
  PAW double counting   =      3723.07576531    -3732.58836494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55328135
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261256 eV

  energy without entropy =      -94.64261256  energy(sigma->0) =      -94.64261256
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4570: real time    8.5116
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   17.7330: real time   17.8479
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8816: real time    0.8897
    --------------------------------------------
      LOOP:  cpu time   27.0759: real time   27.2535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329627E-06  (-0.2616798E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47990393
  -exchange      EXHF   =        88.51651794
  -V(xc)+E(xc)   XCENC  =       114.20943002
  PAW double counting   =      3723.07575242    -3732.58835130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55343008
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261269 eV

  energy without entropy =      -94.64261269  energy(sigma->0) =      -94.64261269
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4264: real time    8.4766
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   17.7265: real time   17.8440
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8844: real time    0.8903
    --------------------------------------------
      LOOP:  cpu time   27.0387: real time   27.2123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4200874E-06  (-0.2497716E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47971565
  -exchange      EXHF   =        88.51651175
  -V(xc)+E(xc)   XCENC  =       114.20938051
  PAW double counting   =      3723.07539218    -3732.58799086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55356244
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261227 eV

  energy without entropy =      -94.64261227  energy(sigma->0) =      -94.64261227
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4405: real time    8.4934
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7187: real time   17.8346
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8756: real time    0.8846
    --------------------------------------------
      LOOP:  cpu time   27.0359: real time   27.2136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3240671E-06  (-0.2015140E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48012872
  -exchange      EXHF   =        88.51652478
  -V(xc)+E(xc)   XCENC  =       114.20944352
  PAW double counting   =      3723.07593086    -3732.58853051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55322476
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261260 eV

  energy without entropy =      -94.64261260  energy(sigma->0) =      -94.64261260
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4140: real time    8.4746
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7605: real time   17.8808
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8777: real time    0.8857
    --------------------------------------------
      LOOP:  cpu time   27.0535: real time   27.2423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1543626E-06  (-0.2286879E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47987071
  -exchange      EXHF   =        88.51651661
  -V(xc)+E(xc)   XCENC  =       114.20939273
  PAW double counting   =      3723.07556486    -3732.58816395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55342423
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261244 eV

  energy without entropy =      -94.64261244  energy(sigma->0) =      -94.64261244
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4138: real time    8.4767
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7335: real time   17.8479
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8899: real time    0.8982
    --------------------------------------------
      LOOP:  cpu time   27.0395: real time   27.2250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9349924E-07  (-0.2651957E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47996254
  -exchange      EXHF   =        88.51651938
  -V(xc)+E(xc)   XCENC  =       114.20943810
  PAW double counting   =      3723.07583766    -3732.58843670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55338067
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261254 eV

  energy without entropy =      -94.64261254  energy(sigma->0) =      -94.64261254
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4217: real time    8.4753
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7262: real time   17.8411
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8804: real time    0.8877
    --------------------------------------------
      LOOP:  cpu time   27.0293: real time   27.2051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8804454E-07  (-0.2381487E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47974941
  -exchange      EXHF   =        88.51651316
  -V(xc)+E(xc)   XCENC  =       114.20938926
  PAW double counting   =      3723.07542940    -3732.58802819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353891
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261245 eV

  energy without entropy =      -94.64261245  energy(sigma->0) =      -94.64261245
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4111: real time    8.4710
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.8286: real time   17.9380
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8890: real time    0.8957
    --------------------------------------------
      LOOP:  cpu time   27.1296: real time   27.3057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2187044E-06  (-0.2327237E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053325 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48005207
  -exchange      EXHF   =        88.51652250
  -V(xc)+E(xc)   XCENC  =       114.20942981
  PAW double counting   =      3723.07578488    -3732.58838460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55328542
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261267 eV

  energy without entropy =      -94.64261267  energy(sigma->0) =      -94.64261267
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4175: real time    8.4686
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.6986: real time   17.8144
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8889: real time    0.8963
    --------------------------------------------
      LOOP:  cpu time   27.0068: real time   27.1810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2794618E-06  (-0.1937996E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981119
  -exchange      EXHF   =        88.51651435
  -V(xc)+E(xc)   XCENC  =       114.20940554
  PAW double counting   =      3723.07570186    -3732.58830029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349489
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261239 eV

  energy without entropy =      -94.64261239  energy(sigma->0) =      -94.64261239
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4144: real time    8.4689
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.8180: real time   17.9406
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8853: real time    0.8878
    --------------------------------------------
      LOOP:  cpu time   27.1195: real time   27.2992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8805318E-07  (-0.1890882E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47998839
  -exchange      EXHF   =        88.51652055
  -V(xc)+E(xc)   XCENC  =       114.20942592
  PAW double counting   =      3723.07564912    -3732.58824861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55334331
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261247 eV

  energy without entropy =      -94.64261247  energy(sigma->0) =      -94.64261247
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4120: real time    8.4713
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   17.7560: real time   17.8755
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8796: real time    0.8865
    --------------------------------------------
      LOOP:  cpu time   27.0496: real time   27.2351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1432122E-06  (-0.2241707E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978532
  -exchange      EXHF   =        88.51651449
  -V(xc)+E(xc)   XCENC  =       114.20939887
  PAW double counting   =      3723.07550676    -3732.58810554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351412
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261262 eV

  energy without entropy =      -94.64261262  energy(sigma->0) =      -94.64261262
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4231: real time    8.4734
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   17.6784: real time   17.7965
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8808: real time    0.8874
    --------------------------------------------
      LOOP:  cpu time   26.9861: real time   27.1610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2304159E-07  (-0.2088971E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47996981
  -exchange      EXHF   =        88.51651965
  -V(xc)+E(xc)   XCENC  =       114.20944237
  PAW double counting   =      3723.07579014    -3732.58838930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55337793
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261264 eV

  energy without entropy =      -94.64261264  energy(sigma->0) =      -94.64261264
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3903: real time    8.4657
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.7471: real time   17.8591
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8784: real time    0.8863
    --------------------------------------------
      LOOP:  cpu time   27.0193: real time   27.2147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2605502E-06  (-0.1974760E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47970626
  -exchange      EXHF   =        88.51651185
  -V(xc)+E(xc)   XCENC  =       114.20937007
  PAW double counting   =      3723.07527887    -3732.58787780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55356134
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261238 eV

  energy without entropy =      -94.64261238  energy(sigma->0) =      -94.64261238
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4200: real time    8.4780
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7414: real time   17.8578
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8816: real time    0.8895
    --------------------------------------------
      LOOP:  cpu time   27.0440: real time   27.2264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4847261E-06  (-0.1738908E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48015545
  -exchange      EXHF   =        88.51652529
  -V(xc)+E(xc)   XCENC  =       114.20945758
  PAW double counting   =      3723.07603634    -3732.58863589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55321297
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261287 eV

  energy without entropy =      -94.64261287  energy(sigma->0) =      -94.64261287
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.3950: real time    8.5141
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   17.7127: real time   17.8245
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.8760: real time    0.8856
    --------------------------------------------
      LOOP:  cpu time   26.9860: real time   27.2265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5076322E-06  (-0.1891045E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47963969
  -exchange      EXHF   =        88.51650998
  -V(xc)+E(xc)   XCENC  =       114.20939250
  PAW double counting   =      3723.07529951    -3732.58789793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55364896
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261236 eV

  energy without entropy =      -94.64261236  energy(sigma->0) =      -94.64261236
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4208: real time    8.4733
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   17.7640: real time   17.8816
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8779: real time    0.8843
    --------------------------------------------
      LOOP:  cpu time   27.0654: real time   27.2419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2968682E-07  (-0.1933893E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47988591
  -exchange      EXHF   =        88.51651733
  -V(xc)+E(xc)   XCENC  =       114.20939981
  PAW double counting   =      3723.07554878    -3732.58814797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55341660
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261233 eV

  energy without entropy =      -94.64261233  energy(sigma->0) =      -94.64261233
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4183: real time    8.4739
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   17.8362: real time   17.9520
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8817: real time    0.8892
    --------------------------------------------
      LOOP:  cpu time   27.1390: real time   27.3178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4371773E-06  (-0.1790169E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48008888
  -exchange      EXHF   =        88.51652349
  -V(xc)+E(xc)   XCENC  =       114.20946252
  PAW double counting   =      3723.07591386    -3732.58851337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55328263
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261277 eV

  energy without entropy =      -94.64261277  energy(sigma->0) =      -94.64261277
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4157: real time    8.4739
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7906: real time   17.9022
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8794: real time    0.8870
    --------------------------------------------
      LOOP:  cpu time   27.0869: real time   27.2643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5915936E-06  (-0.2095403E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47959373
  -exchange      EXHF   =        88.51650828
  -V(xc)+E(xc)   XCENC  =       114.20936884
  PAW double counting   =      3723.07517640    -3732.58777490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55366931
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261217 eV

  energy without entropy =      -94.64261217  energy(sigma->0) =      -94.64261217
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4129: real time    8.4767
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   17.8151: real time   17.9283
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8772: real time    0.8850
    --------------------------------------------
      LOOP:  cpu time   27.1069: real time   27.2916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4016770E-06  (-0.1794672E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47999909
  -exchange      EXHF   =        88.51652064
  -V(xc)+E(xc)   XCENC  =       114.20942698
  PAW double counting   =      3723.07576215    -3732.58836147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55333402
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261258 eV

  energy without entropy =      -94.64261258  energy(sigma->0) =      -94.64261258
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4228: real time    8.4723
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   17.8581: real time   17.9707
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8763: real time    0.8839
    --------------------------------------------
      LOOP:  cpu time   27.1586: real time   27.3283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8776624E-10  (-0.1834573E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47999669
  -exchange      EXHF   =        88.51652039
  -V(xc)+E(xc)   XCENC  =       114.20942968
  PAW double counting   =      3723.07576603    -3732.58836534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55333889
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261258 eV

  energy without entropy =      -94.64261258  energy(sigma->0) =      -94.64261258
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4203: real time    8.4701
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.8107: real time   17.9328
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8803: real time    0.8880
    --------------------------------------------
      LOOP:  cpu time   27.1132: real time   27.2928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2370839E-06  (-0.2058429E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47972427
  -exchange      EXHF   =        88.51651245
  -V(xc)+E(xc)   XCENC  =       114.20937883
  PAW double counting   =      3723.07539671    -3732.58799535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55355295
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261234 eV

  energy without entropy =      -94.64261234  energy(sigma->0) =      -94.64261234
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4143: real time    8.4695
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.7566: real time   17.8734
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8822: real time    0.8846
    --------------------------------------------
      LOOP:  cpu time   27.0550: real time   27.2293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2176716E-06  (-0.1998763E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48013338
  -exchange      EXHF   =        88.51652436
  -V(xc)+E(xc)   XCENC  =       114.20945638
  PAW double counting   =      3723.07599286    -3732.58859241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55323260
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261256 eV

  energy without entropy =      -94.64261256  energy(sigma->0) =      -94.64261256
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4166: real time    8.4758
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.7845: real time   17.9062
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8780: real time    0.8840
    --------------------------------------------
      LOOP:  cpu time   27.0814: real time   27.2682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2792081E-06  (-0.1827114E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47968282
  -exchange      EXHF   =        88.51651175
  -V(xc)+E(xc)   XCENC  =       114.20938310
  PAW double counting   =      3723.07526982    -3732.58786850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55359787
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261228 eV

  energy without entropy =      -94.64261228  energy(sigma->0) =      -94.64261228
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4161: real time    8.4681
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   17.7502: real time   17.8650
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8864: real time    0.8939
    --------------------------------------------
      LOOP:  cpu time   27.0557: real time   27.2299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1584008E-06  (-0.1618161E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47995974
  -exchange      EXHF   =        88.51651904
  -V(xc)+E(xc)   XCENC  =       114.20944064
  PAW double counting   =      3723.07575942    -3732.58835858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55338546
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261243 eV

  energy without entropy =      -94.64261243  energy(sigma->0) =      -94.64261243
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4231: real time    8.4739
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   17.7663: real time   17.8854
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8783: real time    0.8838
    --------------------------------------------
      LOOP:  cpu time   27.0703: real time   27.2457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8785946E-07  (-0.1692523E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979642
  -exchange      EXHF   =        88.51651468
  -V(xc)+E(xc)   XCENC  =       114.20940345
  PAW double counting   =      3723.07545305    -3732.58805198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350754
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261252 eV

  energy without entropy =      -94.64261252  energy(sigma->0) =      -94.64261252
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4488: real time    8.5017
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7744: real time   17.8959
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8803: real time    0.8904
    --------------------------------------------
      LOOP:  cpu time   27.1050: real time   27.2895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2835700E-06  (-0.2035151E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978636
  -exchange      EXHF   =        88.51651461
  -V(xc)+E(xc)   XCENC  =       114.20940647
  PAW double counting   =      3723.07544134    -3732.58804029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352025
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261224 eV

  energy without entropy =      -94.64261224  energy(sigma->0) =      -94.64261224
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4241: real time    8.4778
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.7669: real time   17.8843
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8771: real time    0.8830
    --------------------------------------------
      LOOP:  cpu time   27.0694: real time   27.2464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4536701E-06  (-0.2261119E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48000743
  -exchange      EXHF   =        88.51652016
  -V(xc)+E(xc)   XCENC  =       114.20943612
  PAW double counting   =      3723.07584291    -3732.58844210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55333460
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261269 eV

  energy without entropy =      -94.64261269  energy(sigma->0) =      -94.64261269
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4188: real time    8.4719
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7964: real time   17.9290
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8810: real time    0.8890
    --------------------------------------------
      LOOP:  cpu time   27.0972: real time   27.2909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6134810E-06  (-0.2045082E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47966674
  -exchange      EXHF   =        88.51651183
  -V(xc)+E(xc)   XCENC  =       114.20936815
  PAW double counting   =      3723.07515718    -3732.58775608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55359865
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261208 eV

  energy without entropy =      -94.64261208  energy(sigma->0) =      -94.64261208
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4044: real time    8.4661
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7846: real time   17.8970
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8778: real time    0.8843
    --------------------------------------------
      LOOP:  cpu time   27.0679: real time   27.2485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7778694E-06  (-0.1767637E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48023319
  -exchange      EXHF   =        88.51652689
  -V(xc)+E(xc)   XCENC  =       114.20947427
  PAW double counting   =      3723.07620028    -3732.58879991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55315343
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261286 eV

  energy without entropy =      -94.64261286  energy(sigma->0) =      -94.64261286
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4087: real time    8.4790
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.7539: real time   17.8685
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8744: real time    0.8841
    --------------------------------------------
      LOOP:  cpu time   27.0385: real time   27.2332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8164393E-06  (-0.1551552E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47956527
  -exchange      EXHF   =        88.51650784
  -V(xc)+E(xc)   XCENC  =       114.20936633
  PAW double counting   =      3723.07513203    -3732.58773044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55369476
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261204 eV

  energy without entropy =      -94.64261204  energy(sigma->0) =      -94.64261204
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4184: real time    8.4731
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.7785: real time   17.8975
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9967: real time    1.0033
    --------------------------------------------
      LOOP:  cpu time   27.1952: real time   27.3755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2910074E-06  (-0.1722889E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48006300
  -exchange      EXHF   =        88.51652242
  -V(xc)+E(xc)   XCENC  =       114.20945004
  PAW double counting   =      3723.07582767    -3732.58842723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55329447
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261233 eV

  energy without entropy =      -94.64261233  energy(sigma->0) =      -94.64261233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4167: real time    8.4681
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   17.8196: real time   17.9482
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8815: real time    0.8882
    --------------------------------------------
      LOOP:  cpu time   27.1199: real time   27.3065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1935173E-06  (-0.2041633E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47963699
  -exchange      EXHF   =        88.51651025
  -V(xc)+E(xc)   XCENC  =       114.20938424
  PAW double counting   =      3723.07525908    -3732.58785757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55364340
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261214 eV

  energy without entropy =      -94.64261214  energy(sigma->0) =      -94.64261214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4120: real time    8.4675
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7648: real time   17.8815
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8825: real time    0.8851
    --------------------------------------------
      LOOP:  cpu time   27.0604: real time   27.2354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1728672E-06  (-0.1737813E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48004253
  -exchange      EXHF   =        88.51652163
  -V(xc)+E(xc)   XCENC  =       114.20943239
  PAW double counting   =      3723.07580911    -3732.58840858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55329657
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261231 eV

  energy without entropy =      -94.64261231  energy(sigma->0) =      -94.64261231
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4136: real time    8.4713
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   17.7631: real time   17.8814
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8995: real time    0.9068
    --------------------------------------------
      LOOP:  cpu time   27.0806: real time   27.2639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6770733E-07  (-0.1629228E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984418
  -exchange      EXHF   =        88.51651620
  -V(xc)+E(xc)   XCENC  =       114.20940262
  PAW double counting   =      3723.07551952    -3732.58811856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55346008
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261224 eV

  energy without entropy =      -94.64261224  energy(sigma->0) =      -94.64261224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4139: real time    8.4687
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7767: real time   17.8922
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8830: real time    0.8901
    --------------------------------------------
      LOOP:  cpu time   27.0746: real time   27.2520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2875563E-06  (-0.1752921E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053325 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47999213
  -exchange      EXHF   =        88.51652024
  -V(xc)+E(xc)   XCENC  =       114.20944556
  PAW double counting   =      3723.07576358    -3732.58836280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55335921
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261253 eV

  energy without entropy =      -94.64261253  energy(sigma->0) =      -94.64261253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4237: real time    8.4718
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.6975: real time   17.8203
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8803: real time    0.8882
    --------------------------------------------
      LOOP:  cpu time   27.0036: real time   27.1824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3802970E-06  (-0.1754523E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47958134
  -exchange      EXHF   =        88.51650820
  -V(xc)+E(xc)   XCENC  =       114.20936209
  PAW double counting   =      3723.07519217    -3732.58779048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55367503
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261215 eV

  energy without entropy =      -94.64261215  energy(sigma->0) =      -94.64261215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4113: real time    8.5025
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.7958: real time   17.9058
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8854: real time    0.8878
    --------------------------------------------
      LOOP:  cpu time   27.0939: real time   27.2975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5222732E-06  (-0.1880460E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48016033
  -exchange      EXHF   =        88.51652541
  -V(xc)+E(xc)   XCENC  =       114.20947383
  PAW double counting   =      3723.07598055    -3732.58858021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55322416
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261267 eV

  energy without entropy =      -94.64261267  energy(sigma->0) =      -94.64261267
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4089: real time    8.4682
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7626: real time   17.8847
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8764: real time    0.8848
    --------------------------------------------
      LOOP:  cpu time   27.0499: real time   27.2396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4733938E-06  (-0.1724670E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47964416
  -exchange      EXHF   =        88.51651012
  -V(xc)+E(xc)   XCENC  =       114.20936223
  PAW double counting   =      3723.07519357    -3732.58779223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55361397
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261220 eV

  energy without entropy =      -94.64261220  energy(sigma->0) =      -94.64261220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4132: real time    8.4673
    SETDIJ:  cpu time    0.0010: real time    0.0011
    TRIAL :  cpu time   17.7026: real time   17.8900
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8799: real time    0.8863
    --------------------------------------------
      LOOP:  cpu time   26.9972: real time   27.2450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4507006E-06  (-0.1445188E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47999906
  -exchange      EXHF   =        88.51652034
  -V(xc)+E(xc)   XCENC  =       114.20944849
  PAW double counting   =      3723.07581976    -3732.58841896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55335545
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261265 eV

  energy without entropy =      -94.64261265  energy(sigma->0) =      -94.64261265
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4196: real time    8.4713
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.7673: real time   17.8950
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8813: real time    0.8881
    --------------------------------------------
      LOOP:  cpu time   27.0705: real time   27.2567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3308710E-06  (-0.1518312E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978268
  -exchange      EXHF   =        88.51651421
  -V(xc)+E(xc)   XCENC  =       114.20939087
  PAW double counting   =      3723.07544800    -3732.58804689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350806
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261232 eV

  energy without entropy =      -94.64261232  energy(sigma->0) =      -94.64261232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4092: real time    8.4761
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   17.7386: real time   17.9302
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8920: real time    0.8947
    --------------------------------------------
      LOOP:  cpu time   27.0435: real time   27.3046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7715153E-07  (-0.1393368E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47997734
  -exchange      EXHF   =        88.51651986
  -V(xc)+E(xc)   XCENC  =       114.20945104
  PAW double counting   =      3723.07573488    -3732.58833408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55337899
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261240 eV

  energy without entropy =      -94.64261240  energy(sigma->0) =      -94.64261240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4042: real time    8.4654
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   17.7142: real time   17.8442
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8842: real time    0.8929
    --------------------------------------------
      LOOP:  cpu time   27.0050: real time   27.2049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2210845E-07  (-0.1574818E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47965503
  -exchange      EXHF   =        88.51651029
  -V(xc)+E(xc)   XCENC  =       114.20937170
  PAW double counting   =      3723.07525018    -3732.58784883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55361294
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261237 eV

  energy without entropy =      -94.64261237  energy(sigma->0) =      -94.64261237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    8.4220: real time    8.4708
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   17.7631: real time   17.9505
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8823: real time    0.8901
    --------------------------------------------
      LOOP:  cpu time   27.0714: real time   27.3153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1965755E-06  (-0.1532098E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47997481
  -exchange      EXHF   =        88.51652002
  -V(xc)+E(xc)   XCENC  =       114.20945350
  PAW double counting   =      3723.07573316    -3732.58833235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55338433
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261257 eV

  energy without entropy =      -94.64261257  energy(sigma->0) =      -94.64261257
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time    8.4181: real time    8.4686
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   17.7789: real time   17.8957
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8850: real time    0.8921
    --------------------------------------------
      LOOP:  cpu time   27.0847: real time   27.2592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3215159E-06  (-0.1770030E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47975266
  -exchange      EXHF   =        88.51651312
  -V(xc)+E(xc)   XCENC  =       114.20940463
  PAW double counting   =      3723.07534542    -3732.58794437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55355063
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261225 eV

  energy without entropy =      -94.64261225  energy(sigma->0) =      -94.64261225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time    8.4179: real time    8.4717
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.7232: real time   17.8437
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8780: real time    0.8804
    --------------------------------------------
      LOOP:  cpu time   27.0221: real time   27.1989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2054139E-06  (-0.1452599E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47974387
  -exchange      EXHF   =        88.51651337
  -V(xc)+E(xc)   XCENC  =       114.20939076
  PAW double counting   =      3723.07534597    -3732.58794479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55354571
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261204 eV

  energy without entropy =      -94.64261204  energy(sigma->0) =      -94.64261204
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time    8.3556: real time    8.4714
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   17.7281: real time   17.8422
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8857: real time    0.8937
    --------------------------------------------
      LOOP:  cpu time   26.9726: real time   27.2105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5604338E-06  (-0.1300787E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48008861
  -exchange      EXHF   =        88.51652257
  -V(xc)+E(xc)   XCENC  =       114.20945446
  PAW double counting   =      3723.07594227    -3732.58854166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55327388
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261260 eV

  energy without entropy =      -94.64261260  energy(sigma->0) =      -94.64261260
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time    8.4243: real time    8.4741
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   17.7315: real time   17.8489
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8838: real time    0.8890
    --------------------------------------------
      LOOP:  cpu time   27.0434: real time   27.2159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3622358E-06  (-0.1542377E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47972002
  -exchange      EXHF   =        88.51651240
  -V(xc)+E(xc)   XCENC  =       114.20939162
  PAW double counting   =      3723.07527916    -3732.58787800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55356965
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261224 eV

  energy without entropy =      -94.64261224  energy(sigma->0) =      -94.64261224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time    8.4368: real time    8.5053
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   17.7660: real time   17.8768
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8768: real time    0.8845
    --------------------------------------------
      LOOP:  cpu time   27.0818: real time   27.2688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6775508E-07  (-0.1504417E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47986649
  -exchange      EXHF   =        88.51651680
  -V(xc)+E(xc)   XCENC  =       114.20942113
  PAW double counting   =      3723.07555745    -3732.58815644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55345699
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261231 eV

  energy without entropy =      -94.64261231  energy(sigma->0) =      -94.64261231
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time    8.4126: real time    8.4699
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7461: real time   17.8593
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8841: real time    0.8911
    --------------------------------------------
      LOOP:  cpu time   27.0439: real time   27.2215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9365294E-07  (-0.1459599E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981251
  -exchange      EXHF   =        88.51651509
  -V(xc)+E(xc)   XCENC  =       114.20941446
  PAW double counting   =      3723.07549505    -3732.58809393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350280
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261240 eV

  energy without entropy =      -94.64261240  energy(sigma->0) =      -94.64261240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time    8.4114: real time    8.4728
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   17.8250: real time   17.9482
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8840: real time    0.8922
    --------------------------------------------
      LOOP:  cpu time   27.1233: real time   27.3161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1232097E-06  (-0.1312115E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47997337
  -exchange      EXHF   =        88.51651947
  -V(xc)+E(xc)   XCENC  =       114.20940434
  PAW double counting   =      3723.07563416    -3732.58823367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55333545
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261228 eV

  energy without entropy =      -94.64261228  energy(sigma->0) =      -94.64261228
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time    8.4200: real time    8.4703
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   17.7488: real time   17.8648
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8817: real time    0.8893
    --------------------------------------------
      LOOP:  cpu time   27.0522: real time   27.2262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2153756E-06  (-0.1571441E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48000054
  -exchange      EXHF   =        88.51652034
  -V(xc)+E(xc)   XCENC  =       114.20944130
  PAW double counting   =      3723.07582447    -3732.58842369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55334662
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261250 eV

  energy without entropy =      -94.64261250  energy(sigma->0) =      -94.64261250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time    8.4155: real time    8.4679
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   17.7893: real time   17.9049
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8794: real time    0.8857
    --------------------------------------------
      LOOP:  cpu time   27.0859: real time   27.2603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1084359E-06  (-0.1689854E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47969106
  -exchange      EXHF   =        88.51651169
  -V(xc)+E(xc)   XCENC  =       114.20940084
  PAW double counting   =      3723.07531771    -3732.58791629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55360752
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261239 eV

  energy without entropy =      -94.64261239  energy(sigma->0) =      -94.64261239
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time    8.4129: real time    8.4703
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7825: real time   17.8921
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8901: real time    0.8963
    --------------------------------------------
      LOOP:  cpu time   27.0866: real time   27.2597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1212888E-06  (-0.1445510E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47985930
  -exchange      EXHF   =        88.51651650
  -V(xc)+E(xc)   XCENC  =       114.20940701
  PAW double counting   =      3723.07550634    -3732.58810546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55344959
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261227 eV

  energy without entropy =      -94.64261227  energy(sigma->0) =      -94.64261227
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time    8.4140: real time    8.4705
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   17.8209: real time   17.9380
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8781: real time    0.8861
    --------------------------------------------
      LOOP:  cpu time   27.1152: real time   27.2968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2261991E-06  (-0.1512127E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47993145
  -exchange      EXHF   =        88.51651838
  -V(xc)+E(xc)   XCENC  =       114.20943880
  PAW double counting   =      3723.07571354    -3732.58831263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55341137
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261249 eV

  energy without entropy =      -94.64261249  energy(sigma->0) =      -94.64261249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time    8.4178: real time    8.4685
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   17.7605: real time   17.8809
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8837: real time    0.8907
    --------------------------------------------
      LOOP:  cpu time   27.0641: real time   27.2423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1752774E-06  (-0.1396533E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47976523
  -exchange      EXHF   =        88.51651347
  -V(xc)+E(xc)   XCENC  =       114.20938090
  PAW double counting   =      3723.07535091    -3732.58794982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351479
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261232 eV

  energy without entropy =      -94.64261232  energy(sigma->0) =      -94.64261232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time    8.4190: real time    8.4682
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   17.7528: real time   17.8677
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8807: real time    0.8885
    --------------------------------------------
      LOOP:  cpu time   27.0562: real time   27.2281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549010E-06  (-0.1258158E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48006572
  -exchange      EXHF   =        88.51652245
  -V(xc)+E(xc)   XCENC  =       114.20945129
  PAW double counting   =      3723.07586461    -3732.58846404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55329329
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261247 eV

  energy without entropy =      -94.64261247  energy(sigma->0) =      -94.64261247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time    8.4160: real time    8.4713
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   17.7460: real time   17.8503
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8788: real time    0.8866
    --------------------------------------------
      LOOP:  cpu time   27.0455: real time   27.2129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2822198E-06  (-0.1058167E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47970507
  -exchange      EXHF   =        88.51651204
  -V(xc)+E(xc)   XCENC  =       114.20939674
  PAW double counting   =      3723.07531717    -3732.58791584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55358947
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261219 eV

  energy without entropy =      -94.64261219  energy(sigma->0) =      -94.64261219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time    8.4234: real time    8.4754
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   17.7354: real time   17.8548
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8786: real time    0.8865
    --------------------------------------------
      LOOP:  cpu time   27.0410: real time   27.2202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1797985E-06  (-0.1118002E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47991047
  -exchange      EXHF   =        88.51651756
  -V(xc)+E(xc)   XCENC  =       114.20941028
  PAW double counting   =      3723.07561637    -3732.58821557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55340278
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261237 eV

  energy without entropy =      -94.64261237  energy(sigma->0) =      -94.64261237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time    8.4561: real time    8.5067
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7710: real time   17.8867
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8935: real time    0.9007
    --------------------------------------------
      LOOP:  cpu time   27.1215: real time   27.2952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7053814E-07  (-0.1392433E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053325 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47993801
  -exchange      EXHF   =        88.51651873
  -V(xc)+E(xc)   XCENC  =       114.20945823
  PAW double counting   =      3723.07567742    -3732.58827661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55342429
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261230 eV

  energy without entropy =      -94.64261230  energy(sigma->0) =      -94.64261230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time    8.4182: real time    8.4683
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7974: real time   17.9049
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8870: real time    0.8932
    --------------------------------------------
      LOOP:  cpu time   27.1039: real time   27.2677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4355343E-06  (-0.1449234E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47950142
  -exchange      EXHF   =        88.51650648
  -V(xc)+E(xc)   XCENC  =       114.20933903
  PAW double counting   =      3723.07497009    -3732.58756843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55372985
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261186 eV

  energy without entropy =      -94.64261186  energy(sigma->0) =      -94.64261186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time    8.4128: real time    8.4731
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   17.8118: real time   17.9234
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8889: real time    0.8914
    --------------------------------------------
      LOOP:  cpu time   27.1150: real time   27.2893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9029086E-06  (-0.1331181E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053325 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48022898
  -exchange      EXHF   =        88.51652689
  -V(xc)+E(xc)   XCENC  =       114.20950696
  PAW double counting   =      3723.07613931    -3732.58873910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55319009
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261277 eV

  energy without entropy =      -94.64261277  energy(sigma->0) =      -94.64261277
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time    8.4130: real time    8.4685
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   17.8185: real time   17.9285
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8816: real time    0.8894
    --------------------------------------------
      LOOP:  cpu time   27.1173: real time   27.2907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9576106E-06  (-0.1444201E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47937656
  -exchange      EXHF   =        88.51650239
  -V(xc)+E(xc)   XCENC  =       114.20931383
  PAW double counting   =      3723.07476162    -3732.58735973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55382559
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261181 eV

  energy without entropy =      -94.64261181  energy(sigma->0) =      -94.64261181
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time    8.4177: real time    8.4687
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   17.8243: real time   17.9376
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8810: real time    0.8887
    --------------------------------------------
      LOOP:  cpu time   27.1254: real time   27.2974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1006829E-05  (-0.1300845E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48022629
  -exchange      EXHF   =        88.51652724
  -V(xc)+E(xc)   XCENC  =       114.20948035
  PAW double counting   =      3723.07609296    -3732.58869283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55316648
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261282 eV

  energy without entropy =      -94.64261282  energy(sigma->0) =      -94.64261282
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 155)  ---------------------------------------


    POTLOK:  cpu time    8.4220: real time    8.4707
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   17.7799: real time   17.8928
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9483: real time    0.9554
    --------------------------------------------
      LOOP:  cpu time   27.1532: real time   27.3220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7189965E-06  (-0.1117322E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47970705
  -exchange      EXHF   =        88.51651206
  -V(xc)+E(xc)   XCENC  =       114.20939688
  PAW double counting   =      3723.07534160    -3732.58794025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55358758
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261210 eV

  energy without entropy =      -94.64261210  energy(sigma->0) =      -94.64261210
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 156)  ---------------------------------------


    POTLOK:  cpu time    8.4159: real time    8.4696
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   17.8487: real time   17.9566
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.8814: real time    0.8893
    --------------------------------------------
      LOOP:  cpu time   27.1481: real time   27.3175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1111903E-06  (-0.1251056E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47985580
  -exchange      EXHF   =        88.51651628
  -V(xc)+E(xc)   XCENC  =       114.20941341
  PAW double counting   =      3723.07550298    -3732.58810208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55345923
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261221 eV

  energy without entropy =      -94.64261221  energy(sigma->0) =      -94.64261221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 157)  ---------------------------------------


    POTLOK:  cpu time    8.4176: real time    8.4661
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.7289: real time   17.8416
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8823: real time    0.8882
    --------------------------------------------
      LOOP:  cpu time   27.0314: real time   27.1985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2049519E-06  (-0.1203181E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984851
  -exchange      EXHF   =        88.51651566
  -V(xc)+E(xc)   XCENC  =       114.20942928
  PAW double counting   =      3723.07559640    -3732.58819528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348219
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261241 eV

  energy without entropy =      -94.64261241  energy(sigma->0) =      -94.64261241
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 158)  ---------------------------------------


    POTLOK:  cpu time    8.4157: real time    8.4662
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.7567: real time   17.8759
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8862: real time    0.8943
    --------------------------------------------
      LOOP:  cpu time   27.0602: real time   27.2379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3486839E-06  (-0.9760020E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979487
  -exchange      EXHF   =        88.51651481
  -V(xc)+E(xc)   XCENC  =       114.20939942
  PAW double counting   =      3723.07538164    -3732.58798065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350464
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261206 eV

  energy without entropy =      -94.64261206  energy(sigma->0) =      -94.64261206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 159)  ---------------------------------------


    POTLOK:  cpu time    8.4072: real time    8.4685
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.7420: real time   17.8578
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8877: real time    0.8955
    --------------------------------------------
      LOOP:  cpu time   27.0390: real time   27.2239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1986100E-06  (-0.1292746E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47991599
  -exchange      EXHF   =        88.51651820
  -V(xc)+E(xc)   XCENC  =       114.20944924
  PAW double counting   =      3723.07556025    -3732.58815953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55343667
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261226 eV

  energy without entropy =      -94.64261226  energy(sigma->0) =      -94.64261226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 160)  ---------------------------------------


    POTLOK:  cpu time    8.4195: real time    8.4742
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.7483: real time   17.8644
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8800: real time    0.8895
    --------------------------------------------
      LOOP:  cpu time   27.0501: real time   27.2304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1867170E-06  (-0.1546602E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47962187
  -exchange      EXHF   =        88.51650910
  -V(xc)+E(xc)   XCENC  =       114.20936380
  PAW double counting   =      3723.07519625    -3732.58779473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55363686
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261208 eV

  energy without entropy =      -94.64261208  energy(sigma->0) =      -94.64261208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 161)  ---------------------------------------


    POTLOK:  cpu time    8.4349: real time    8.4862
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   17.7684: real time   17.8837
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8807: real time    0.8868
    --------------------------------------------
      LOOP:  cpu time   27.0869: real time   27.2595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5670367E-06  (-0.1435246E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48009202
  -exchange      EXHF   =        88.51652331
  -V(xc)+E(xc)   XCENC  =       114.20946607
  PAW double counting   =      3723.07588077    -3732.58848034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55328267
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261264 eV

  energy without entropy =      -94.64261264  energy(sigma->0) =      -94.64261264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 162)  ---------------------------------------


    POTLOK:  cpu time    8.4173: real time    8.4658
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   17.7247: real time   17.8352
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8839: real time    0.8912
    --------------------------------------------
      LOOP:  cpu time   27.0288: real time   27.1950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8150373E-06  (-0.1184247E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47962055
  -exchange      EXHF   =        88.51650994
  -V(xc)+E(xc)   XCENC  =       114.20938022
  PAW double counting   =      3723.07511396    -3732.58771257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55365506
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261183 eV

  energy without entropy =      -94.64261183  energy(sigma->0) =      -94.64261183
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 163)  ---------------------------------------


    POTLOK:  cpu time    8.4127: real time    8.4661
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   17.7955: real time   17.9091
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8810: real time    0.8886
    --------------------------------------------
      LOOP:  cpu time   27.0934: real time   27.2679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6158598E-06  (-0.1120041E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47993574
  -exchange      EXHF   =        88.51651805
  -V(xc)+E(xc)   XCENC  =       114.20943728
  PAW double counting   =      3723.07568966    -3732.58828876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55340517
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261244 eV

  energy without entropy =      -94.64261244  energy(sigma->0) =      -94.64261244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 164)  ---------------------------------------


    POTLOK:  cpu time    8.4063: real time    8.4599
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   17.7419: real time   17.8624
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8801: real time    0.8826
    --------------------------------------------
      LOOP:  cpu time   27.0317: real time   27.2083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3667374E-06  (-0.1109297E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977758
  -exchange      EXHF   =        88.51651385
  -V(xc)+E(xc)   XCENC  =       114.20940652
  PAW double counting   =      3723.07536851    -3732.58796747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352814
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261208 eV

  energy without entropy =      -94.64261208  energy(sigma->0) =      -94.64261208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 165)  ---------------------------------------


    POTLOK:  cpu time    8.4167: real time    8.4731
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.8390: real time   17.9484
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8800: real time    0.8858
    --------------------------------------------
      LOOP:  cpu time   27.1390: real time   27.3106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6329901E-07  (-0.1223830E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47986839
  -exchange      EXHF   =        88.51651711
  -V(xc)+E(xc)   XCENC  =       114.20942023
  PAW double counting   =      3723.07546911    -3732.58806830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55345415
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261214 eV

  energy without entropy =      -94.64261214  energy(sigma->0) =      -94.64261214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 166)  ---------------------------------------


    POTLOK:  cpu time    8.4207: real time    8.4672
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.7264: real time   17.8378
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8796: real time    0.8847
    --------------------------------------------
      LOOP:  cpu time   27.0282: real time   27.1912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6939172E-07  (-0.1190524E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981636
  -exchange      EXHF   =        88.51651510
  -V(xc)+E(xc)   XCENC  =       114.20941254
  PAW double counting   =      3723.07551223    -3732.58811105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349690
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261221 eV

  energy without entropy =      -94.64261221  energy(sigma->0) =      -94.64261221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 167)  ---------------------------------------


    POTLOK:  cpu time    8.4247: real time    8.4716
    SETDIJ:  cpu time    0.0187: real time    0.0187
    TRIAL :  cpu time   17.7918: real time   17.9545
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8782: real time    0.8848
    --------------------------------------------
      LOOP:  cpu time   27.1156: real time   27.3318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7478775E-08  (-0.1312132E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47988325
  -exchange      EXHF   =        88.51651720
  -V(xc)+E(xc)   XCENC  =       114.20943821
  PAW double counting   =      3723.07554145    -3732.58814056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55345750
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261220 eV

  energy without entropy =      -94.64261220  energy(sigma->0) =      -94.64261220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 168)  ---------------------------------------


    POTLOK:  cpu time    8.4133: real time    8.4694
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   17.7529: real time   17.8644
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8860: real time    0.8885
    --------------------------------------------
      LOOP:  cpu time   27.0563: real time   27.2263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6749497E-07  (-0.1504402E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47972921
  -exchange      EXHF   =        88.51651208
  -V(xc)+E(xc)   XCENC  =       114.20937889
  PAW double counting   =      3723.07531806    -3732.58791685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55354733
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261213 eV

  energy without entropy =      -94.64261213  energy(sigma->0) =      -94.64261213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 169)  ---------------------------------------


    POTLOK:  cpu time    8.4116: real time    8.4703
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   17.7399: real time   17.8568
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8739: real time    0.8815
    --------------------------------------------
      LOOP:  cpu time   27.0283: real time   27.2115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3374012E-06  (-0.1298124E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47998128
  -exchange      EXHF   =        88.51652020
  -V(xc)+E(xc)   XCENC  =       114.20944017
  PAW double counting   =      3723.07569931    -3732.58829864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55336447
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261247 eV

  energy without entropy =      -94.64261247  energy(sigma->0) =      -94.64261247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 170)  ---------------------------------------


    POTLOK:  cpu time    8.4136: real time    8.4639
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   17.7522: real time   17.8628
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8830: real time    0.8891
    --------------------------------------------
      LOOP:  cpu time   27.0514: real time   27.2185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2058191E-06  (-0.1335601E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47988840
  -exchange      EXHF   =        88.51651751
  -V(xc)+E(xc)   XCENC  =       114.20943113
  PAW double counting   =      3723.07552026    -3732.58811946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55344555
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261227 eV

  energy without entropy =      -94.64261227  energy(sigma->0) =      -94.64261227
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 171)  ---------------------------------------


    POTLOK:  cpu time    8.4260: real time    8.4748
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7601: real time   17.8736
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8824: real time    0.8879
    --------------------------------------------
      LOOP:  cpu time   27.0701: real time   27.2380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3237597E-06  (-0.1285293E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47961009
  -exchange      EXHF   =        88.51650890
  -V(xc)+E(xc)   XCENC  =       114.20936291
  PAW double counting   =      3723.07518166    -3732.58778013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55364742
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261194 eV

  energy without entropy =      -94.64261194  energy(sigma->0) =      -94.64261194
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 172)  ---------------------------------------


    POTLOK:  cpu time    8.4446: real time    8.5005
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7781: real time   17.8901
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8820: real time    0.8844
    --------------------------------------------
      LOOP:  cpu time   27.1082: real time   27.2785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7975082E-06  (-0.1198456E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48010163
  -exchange      EXHF   =        88.51652308
  -V(xc)+E(xc)   XCENC  =       114.20948772
  PAW double counting   =      3723.07593638    -3732.58853584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55329469
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261274 eV

  energy without entropy =      -94.64261274  energy(sigma->0) =      -94.64261274
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 173)  ---------------------------------------


    POTLOK:  cpu time    8.4127: real time    8.4681
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.7704: real time   17.8823
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8750: real time    0.8833
    --------------------------------------------
      LOOP:  cpu time   27.0614: real time   27.2371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9017826E-06  (-0.1408658E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47951401
  -exchange      EXHF   =        88.51650688
  -V(xc)+E(xc)   XCENC  =       114.20933415
  PAW double counting   =      3723.07490430    -3732.58750282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55371259
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261184 eV

  energy without entropy =      -94.64261184  energy(sigma->0) =      -94.64261184
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 174)  ---------------------------------------


    POTLOK:  cpu time    8.4157: real time    8.4675
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.8052: real time   17.9147
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8792: real time    0.8871
    --------------------------------------------
      LOOP:  cpu time   27.1011: real time   27.2703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8585075E-06  (-0.1302258E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48014122
  -exchange      EXHF   =        88.51652449
  -V(xc)+E(xc)   XCENC  =       114.20947129
  PAW double counting   =      3723.07596664    -3732.58856623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55323990
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261270 eV

  energy without entropy =      -94.64261270  energy(sigma->0) =      -94.64261270
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 175)  ---------------------------------------


    POTLOK:  cpu time    8.4224: real time    8.4706
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.7852: real time   17.8956
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8774: real time    0.8842
    --------------------------------------------
      LOOP:  cpu time   27.0877: real time   27.2531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6826422E-06  (-0.1314467E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47973837
  -exchange      EXHF   =        88.51651292
  -V(xc)+E(xc)   XCENC  =       114.20938488
  PAW double counting   =      3723.07536756    -3732.58796627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55354497
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261201 eV

  energy without entropy =      -94.64261201  energy(sigma->0) =      -94.64261201
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 176)  ---------------------------------------


    POTLOK:  cpu time    8.4111: real time    8.4667
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.7864: real time   17.8984
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8886: real time    0.8909
    --------------------------------------------
      LOOP:  cpu time   27.0873: real time   27.2572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2898560E-06  (-0.1262920E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47993388
  -exchange      EXHF   =        88.51651863
  -V(xc)+E(xc)   XCENC  =       114.20942135
  PAW double counting   =      3723.07562582    -3732.58822505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55339139
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261230 eV

  energy without entropy =      -94.64261230  energy(sigma->0) =      -94.64261230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 177)  ---------------------------------------


    POTLOK:  cpu time    8.4184: real time    8.4740
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   17.7727: real time   17.8781
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8777: real time    0.8857
    --------------------------------------------
      LOOP:  cpu time   27.0705: real time   27.2395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1786943E-06  (-0.1208265E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47988416
  -exchange      EXHF   =        88.51651682
  -V(xc)+E(xc)   XCENC  =       114.20943398
  PAW double counting   =      3723.07565650    -3732.58825536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55345251
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261248 eV

  energy without entropy =      -94.64261248  energy(sigma->0) =      -94.64261248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 178)  ---------------------------------------


    POTLOK:  cpu time    8.4253: real time    8.4746
    SETDIJ:  cpu time    0.0680: real time    0.0681
    TRIAL :  cpu time   17.7612: real time   17.8781
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8862: real time    0.8929
    --------------------------------------------
      LOOP:  cpu time   27.1410: real time   27.3141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4065250E-06  (-0.1196340E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47973122
  -exchange      EXHF   =        88.51651315
  -V(xc)+E(xc)   XCENC  =       114.20939594
  PAW double counting   =      3723.07527817    -3732.58787710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55356326
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261208 eV

  energy without entropy =      -94.64261208  energy(sigma->0) =      -94.64261208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 179)  ---------------------------------------


    POTLOK:  cpu time    8.4218: real time    8.4700
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7635: real time   17.8730
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8811: real time    0.8888
    --------------------------------------------
      LOOP:  cpu time   27.0677: real time   27.2331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3909390E-06  (-0.1178747E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47991495
  -exchange      EXHF   =        88.51651777
  -V(xc)+E(xc)   XCENC  =       114.20942927
  PAW double counting   =      3723.07563544    -3732.58823461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55341762
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261247 eV

  energy without entropy =      -94.64261247  energy(sigma->0) =      -94.64261247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 180)  ---------------------------------------


    POTLOK:  cpu time    8.4183: real time    8.4721
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.7485: real time   17.8712
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8832: real time    0.8855
    --------------------------------------------
      LOOP:  cpu time   27.0523: real time   27.2312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4445214E-06  (-0.1251596E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47971872
  -exchange      EXHF   =        88.51651250
  -V(xc)+E(xc)   XCENC  =       114.20939991
  PAW double counting   =      3723.07534829    -3732.58794702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55357922
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261202 eV

  energy without entropy =      -94.64261202  energy(sigma->0) =      -94.64261202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 181)  ---------------------------------------


    POTLOK:  cpu time    8.4145: real time    8.4726
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.7316: real time   17.8430
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8813: real time    0.8891
    --------------------------------------------
      LOOP:  cpu time   27.0301: real time   27.2074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3790456E-06  (-0.1269015E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48000198
  -exchange      EXHF   =        88.51652062
  -V(xc)+E(xc)   XCENC  =       114.20941938
  PAW double counting   =      3723.07569171    -3732.58829112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55332325
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261240 eV

  energy without entropy =      -94.64261240  energy(sigma->0) =      -94.64261240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 182)  ---------------------------------------


    POTLOK:  cpu time    8.4239: real time    8.4716
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.7670: real time   17.8842
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8854: real time    0.8923
    --------------------------------------------
      LOOP:  cpu time   27.0789: real time   27.2507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2500874E-06  (-0.1184347E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981792
  -exchange      EXHF   =        88.51651536
  -V(xc)+E(xc)   XCENC  =       114.20942330
  PAW double counting   =      3723.07551489    -3732.58811380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350622
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261215 eV

  energy without entropy =      -94.64261215  energy(sigma->0) =      -94.64261215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 183)  ---------------------------------------


    POTLOK:  cpu time    8.4728: real time    8.5230
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   17.7240: real time   17.8378
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8812: real time    0.8878
    --------------------------------------------
      LOOP:  cpu time   27.0831: real time   27.2537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1291860E-06  (-0.1009234E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980938
  -exchange      EXHF   =        88.51651489
  -V(xc)+E(xc)   XCENC  =       114.20940143
  PAW double counting   =      3723.07547415    -3732.58807299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349235
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261202 eV

  energy without entropy =      -94.64261202  energy(sigma->0) =      -94.64261202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 184)  ---------------------------------------


    POTLOK:  cpu time    8.4243: real time    8.4795
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.6988: real time   17.8076
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8895: real time    0.8954
    --------------------------------------------
      LOOP:  cpu time   27.0140: real time   27.1838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6891287E-07  (-0.1328101E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47993946
  -exchange      EXHF   =        88.51651873
  -V(xc)+E(xc)   XCENC  =       114.20943481
  PAW double counting   =      3723.07562686    -3732.58822614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55339913
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261209 eV

  energy without entropy =      -94.64261209  energy(sigma->0) =      -94.64261209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 185)  ---------------------------------------


    POTLOK:  cpu time    8.4196: real time    8.4777
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7971: real time   17.9054
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8803: real time    0.8882
    --------------------------------------------
      LOOP:  cpu time   27.0980: real time   27.2723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3109335E-07  (-0.1414900E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47972673
  -exchange      EXHF   =        88.51651243
  -V(xc)+E(xc)   XCENC  =       114.20938304
  PAW double counting   =      3723.07537559    -3732.58797426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55355443
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261212 eV

  energy without entropy =      -94.64261212  energy(sigma->0) =      -94.64261212
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 186)  ---------------------------------------


    POTLOK:  cpu time    8.4250: real time    8.4754
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   17.7512: real time   17.8659
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8807: real time    0.8865
    --------------------------------------------
      LOOP:  cpu time   27.0584: real time   27.2293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4690783E-06  (-0.1371195E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48011397
  -exchange      EXHF   =        88.51652369
  -V(xc)+E(xc)   XCENC  =       114.20946035
  PAW double counting   =      3723.07591701    -3732.58851656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55325536
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261259 eV

  energy without entropy =      -94.64261259  energy(sigma->0) =      -94.64261259
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 187)  ---------------------------------------


    POTLOK:  cpu time    8.4268: real time    8.4768
    SETDIJ:  cpu time    0.0009: real time    0.0010
    TRIAL :  cpu time   17.8056: real time   17.9195
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8797: real time    0.8866
    --------------------------------------------
      LOOP:  cpu time   27.1137: real time   27.2845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5981501E-06  (-0.1414748E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47959627
  -exchange      EXHF   =        88.51650919
  -V(xc)+E(xc)   XCENC  =       114.20937119
  PAW double counting   =      3723.07512281    -3732.58772140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55366975
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261199 eV

  energy without entropy =      -94.64261199  energy(sigma->0) =      -94.64261199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 188)  ---------------------------------------


    POTLOK:  cpu time    8.4239: real time    8.4799
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7667: real time   17.8732
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8774: real time    0.8840
    --------------------------------------------
      LOOP:  cpu time   27.0691: real time   27.2382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5386323E-06  (-0.1158271E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47999546
  -exchange      EXHF   =        88.51652029
  -V(xc)+E(xc)   XCENC  =       114.20942949
  PAW double counting   =      3723.07574690    -3732.58834624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55333975
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261253 eV

  energy without entropy =      -94.64261253  energy(sigma->0) =      -94.64261253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 189)  ---------------------------------------


    POTLOK:  cpu time    8.4206: real time    8.4748
    SETDIJ:  cpu time    0.0162: real time    0.0162
    TRIAL :  cpu time   17.7991: real time   17.9163
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8801: real time    0.8882
    --------------------------------------------
      LOOP:  cpu time   27.1168: real time   27.2962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1681974E-06  (-0.1115805E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47992776
  -exchange      EXHF   =        88.51651823
  -V(xc)+E(xc)   XCENC  =       114.20943909
  PAW double counting   =      3723.07567229    -3732.58827141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55341504
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261236 eV

  energy without entropy =      -94.64261236  energy(sigma->0) =      -94.64261236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 190)  ---------------------------------------


    POTLOK:  cpu time    8.4268: real time    8.4751
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7230: real time   17.8406
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8791: real time    0.8848
    --------------------------------------------
      LOOP:  cpu time   27.0300: real time   27.2016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4455906E-06  (-0.1108771E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47970116
  -exchange      EXHF   =        88.51651199
  -V(xc)+E(xc)   XCENC  =       114.20937510
  PAW double counting   =      3723.07525556    -3732.58785439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55357125
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261192 eV

  energy without entropy =      -94.64261192  energy(sigma->0) =      -94.64261192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 191)  ---------------------------------------


    POTLOK:  cpu time    8.4268: real time    8.4775
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7694: real time   17.8867
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8783: real time    0.8858
    --------------------------------------------
      LOOP:  cpu time   27.0761: real time   27.2515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7697759E-06  (-0.1196741E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47998680
  -exchange      EXHF   =        88.51651972
  -V(xc)+E(xc)   XCENC  =       114.20945943
  PAW double counting   =      3723.07580158    -3732.58840067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55337819
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261269 eV

  energy without entropy =      -94.64261269  energy(sigma->0) =      -94.64261269
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 192)  ---------------------------------------


    POTLOK:  cpu time    8.4176: real time    8.4747
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7265: real time   17.8347
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8791: real time    0.8868
    --------------------------------------------
      LOOP:  cpu time   27.0265: real time   27.1996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6230871E-06  (-0.1305192E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47974597
  -exchange      EXHF   =        88.51651330
  -V(xc)+E(xc)   XCENC  =       114.20938510
  PAW double counting   =      3723.07528992    -3732.58788889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353776
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261207 eV

  energy without entropy =      -94.64261207  energy(sigma->0) =      -94.64261207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 193)  ---------------------------------------


    POTLOK:  cpu time    8.4227: real time    8.4779
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   17.7350: real time   17.8560
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8769: real time    0.8834
    --------------------------------------------
      LOOP:  cpu time   27.0363: real time   27.2191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4112158E-06  (-0.1295737E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984304
  -exchange      EXHF   =        88.51651613
  -V(xc)+E(xc)   XCENC  =       114.20942421
  PAW double counting   =      3723.07551348    -3732.58811255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348294
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261248 eV

  energy without entropy =      -94.64261248  energy(sigma->0) =      -94.64261248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 194)  ---------------------------------------


    POTLOK:  cpu time    8.4236: real time    8.4762
    SETDIJ:  cpu time    0.0338: real time    0.0339
    TRIAL :  cpu time   17.7437: real time   17.8527
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8829: real time    0.8890
    --------------------------------------------
      LOOP:  cpu time   27.0844: real time   27.2521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5538413E-07  (-0.1095107E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47989929
  -exchange      EXHF   =        88.51651731
  -V(xc)+E(xc)   XCENC  =       114.20942420
  PAW double counting   =      3723.07563005    -3732.58822904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55342789
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261242 eV

  energy without entropy =      -94.64261242  energy(sigma->0) =      -94.64261242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 195)  ---------------------------------------


    POTLOK:  cpu time    8.4269: real time    8.4737
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.7346: real time   17.8469
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8807: real time    0.8870
    --------------------------------------------
      LOOP:  cpu time   27.0435: real time   27.2089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2480028E-06  (-0.1191817E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47974292
  -exchange      EXHF   =        88.51651342
  -V(xc)+E(xc)   XCENC  =       114.20939915
  PAW double counting   =      3723.07532428    -3732.58792324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55355509
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261217 eV

  energy without entropy =      -94.64261217  energy(sigma->0) =      -94.64261217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 196)  ---------------------------------------


    POTLOK:  cpu time    8.4228: real time    8.4760
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7958: real time   17.9041
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8872: real time    0.8932
    --------------------------------------------
      LOOP:  cpu time   27.1069: real time   27.2744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3890318E-07  (-0.1353271E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47991426
  -exchange      EXHF   =        88.51651780
  -V(xc)+E(xc)   XCENC  =       114.20943722
  PAW double counting   =      3723.07562703    -3732.58822615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55342610
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261221 eV

  energy without entropy =      -94.64261221  energy(sigma->0) =      -94.64261221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 197)  ---------------------------------------


    POTLOK:  cpu time    8.4234: real time    8.4782
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7183: real time   17.8277
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8841: real time    0.8865
    --------------------------------------------
      LOOP:  cpu time   27.0278: real time   27.1943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4193225E-07  (-0.1424138E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47971911
  -exchange      EXHF   =        88.51651249
  -V(xc)+E(xc)   XCENC  =       114.20939416
  PAW double counting   =      3723.07533064    -3732.58792933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55357335
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261225 eV

  energy without entropy =      -94.64261225  energy(sigma->0) =      -94.64261225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 198)  ---------------------------------------


    POTLOK:  cpu time    8.4204: real time    8.4767
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7449: real time   17.8629
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8801: real time    0.8882
    --------------------------------------------
      LOOP:  cpu time   27.0466: real time   27.2291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9015457E-07  (-0.1247334E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47997498
  -exchange      EXHF   =        88.51651997
  -V(xc)+E(xc)   XCENC  =       114.20943286
  PAW double counting   =      3723.07564362    -3732.58824300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55336305
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261234 eV

  energy without entropy =      -94.64261234  energy(sigma->0) =      -94.64261234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 199)  ---------------------------------------


    POTLOK:  cpu time    8.4281: real time    8.4755
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.7163: real time   17.8249
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8788: real time    0.8845
    --------------------------------------------
      LOOP:  cpu time   27.0247: real time   27.1865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261606E-06  (-0.1289510E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980889
  -exchange      EXHF   =        88.51651459
  -V(xc)+E(xc)   XCENC  =       114.20940924
  PAW double counting   =      3723.07548232    -3732.58808120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350077
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261247 eV

  energy without entropy =      -94.64261247  energy(sigma->0) =      -94.64261247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 200)  ---------------------------------------


    POTLOK:  cpu time    8.4197: real time    8.4707
    SETDIJ:  cpu time    0.0498: real time    0.0499
    TRIAL :  cpu time   17.7929: real time   17.9508
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8814: real time    0.8891
    --------------------------------------------
      LOOP:  cpu time   27.1442: real time   27.3608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1599092E-06  (-0.1156469E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982057
  -exchange      EXHF   =        88.51651527
  -V(xc)+E(xc)   XCENC  =       114.20940991
  PAW double counting   =      3723.07549588    -3732.58809471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349034
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261231 eV

  energy without entropy =      -94.64261231  energy(sigma->0) =      -94.64261231
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 201)  ---------------------------------------


    POTLOK:  cpu time    8.4183: real time    8.4715
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7469: real time   17.8595
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8813: real time    0.8836
    --------------------------------------------
      LOOP:  cpu time   27.0484: real time   27.2166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1125359E-06  (-0.1127984E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47989260
  -exchange      EXHF   =        88.51651763
  -V(xc)+E(xc)   XCENC  =       114.20943563
  PAW double counting   =      3723.07556070    -3732.58815989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55344590
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261220 eV

  energy without entropy =      -94.64261220  energy(sigma->0) =      -94.64261220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 202)  ---------------------------------------


    POTLOK:  cpu time    8.4179: real time    8.4753
    SETDIJ:  cpu time    0.0220: real time    0.0221
    TRIAL :  cpu time   17.7389: real time   17.8506
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8745: real time    0.8825
    --------------------------------------------
      LOOP:  cpu time   27.0557: real time   27.2329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2353090E-07  (-0.1174953E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977212
  -exchange      EXHF   =        88.51651371
  -V(xc)+E(xc)   XCENC  =       114.20940398
  PAW double counting   =      3723.07535961    -3732.58795856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353109
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261222 eV

  energy without entropy =      -94.64261222  energy(sigma->0) =      -94.64261222
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 203)  ---------------------------------------


    POTLOK:  cpu time    8.4141: real time    8.4752
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.7290: real time   17.8370
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8809: real time    0.8867
    --------------------------------------------
      LOOP:  cpu time   27.0252: real time   27.2001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128296E-06  (-0.9488323E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977782
  -exchange      EXHF   =        88.51651402
  -V(xc)+E(xc)   XCENC  =       114.20941622
  PAW double counting   =      3723.07543256    -3732.58803134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353821
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261233 eV

  energy without entropy =      -94.64261233  energy(sigma->0) =      -94.64261233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 204)  ---------------------------------------


    POTLOK:  cpu time    8.4270: real time    8.4772
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7585: real time   17.8683
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8793: real time    0.8972
    --------------------------------------------
      LOOP:  cpu time   27.0659: real time   27.2439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1250514E-06  (-0.1186435E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47991098
  -exchange      EXHF   =        88.51651794
  -V(xc)+E(xc)   XCENC  =       114.20942900
  PAW double counting   =      3723.07556005    -3732.58815929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55342117
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261221 eV

  energy without entropy =      -94.64261221  energy(sigma->0) =      -94.64261221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 205)  ---------------------------------------


    POTLOK:  cpu time    8.4184: real time    8.4753
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.8122: real time   17.9177
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8786: real time    0.8862
    --------------------------------------------
      LOOP:  cpu time   27.1123: real time   27.2823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1072476E-06  (-0.1173244E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47973227
  -exchange      EXHF   =        88.51651284
  -V(xc)+E(xc)   XCENC  =       114.20938957
  PAW double counting   =      3723.07532462    -3732.58792335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55355595
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261232 eV

  energy without entropy =      -94.64261232  energy(sigma->0) =      -94.64261232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 206)  ---------------------------------------


    POTLOK:  cpu time    8.4237: real time    8.4759
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   17.7529: real time   17.8610
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8791: real time    0.8871
    --------------------------------------------
      LOOP:  cpu time   27.0590: real time   27.2272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364779E-06  (-0.9595217E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47995136
  -exchange      EXHF   =        88.51651887
  -V(xc)+E(xc)   XCENC  =       114.20945851
  PAW double counting   =      3723.07568098    -3732.58828015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55341154
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261245 eV

  energy without entropy =      -94.64261245  energy(sigma->0) =      -94.64261245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 207)  ---------------------------------------


    POTLOK:  cpu time    8.4218: real time    8.4754
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7976: real time   17.9168
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8817: real time    0.8880
    --------------------------------------------
      LOOP:  cpu time   27.1022: real time   27.2812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3215655E-06  (-0.1069817E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47967578
  -exchange      EXHF   =        88.51651121
  -V(xc)+E(xc)   XCENC  =       114.20937539
  PAW double counting   =      3723.07518691    -3732.58778570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55359640
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261213 eV

  energy without entropy =      -94.64261213  energy(sigma->0) =      -94.64261213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 208)  ---------------------------------------


    POTLOK:  cpu time    8.4213: real time    8.4712
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   17.7493: real time   17.8566
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8818: real time    0.8883
    --------------------------------------------
      LOOP:  cpu time   27.0546: real time   27.2184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3108375E-06  (-0.1038886E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47989432
  -exchange      EXHF   =        88.51651741
  -V(xc)+E(xc)   XCENC  =       114.20943963
  PAW double counting   =      3723.07559254    -3732.58819156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55344838
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261244 eV

  energy without entropy =      -94.64261244  energy(sigma->0) =      -94.64261244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 209)  ---------------------------------------


    POTLOK:  cpu time    8.4182: real time    8.4745
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7996: real time   17.9125
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8803: real time    0.8874
    --------------------------------------------
      LOOP:  cpu time   27.1005: real time   27.2768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1898516E-06  (-0.9350992E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981811
  -exchange      EXHF   =        88.51651491
  -V(xc)+E(xc)   XCENC  =       114.20942112
  PAW double counting   =      3723.07545755    -3732.58805649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350347
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261225 eV

  energy without entropy =      -94.64261225  energy(sigma->0) =      -94.64261225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 210)  ---------------------------------------


    POTLOK:  cpu time    8.4161: real time    8.4694
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.7857: real time   17.8979
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8798: real time    0.8877
    --------------------------------------------
      LOOP:  cpu time   27.0833: real time   27.2567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2036886E-06  (-0.1106279E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47972104
  -exchange      EXHF   =        88.51651269
  -V(xc)+E(xc)   XCENC  =       114.20939370
  PAW double counting   =      3723.07524518    -3732.58784406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55357074
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261205 eV

  energy without entropy =      -94.64261205  energy(sigma->0) =      -94.64261205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 211)  ---------------------------------------


    POTLOK:  cpu time    8.4178: real time    8.4676
    SETDIJ:  cpu time    0.0557: real time    0.0559
    TRIAL :  cpu time   17.7432: real time   17.8991
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8816: real time    0.8885
    --------------------------------------------
      LOOP:  cpu time   27.0986: real time   27.3115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1772964E-06  (-0.8888244E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47990154
  -exchange      EXHF   =        88.51651775
  -V(xc)+E(xc)   XCENC  =       114.20942251
  PAW double counting   =      3723.07557674    -3732.58817584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55342408
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261223 eV

  energy without entropy =      -94.64261223  energy(sigma->0) =      -94.64261223
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 212)  ---------------------------------------


    POTLOK:  cpu time    8.4183: real time    8.4685
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7423: real time   17.8531
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8827: real time    0.8889
    --------------------------------------------
      LOOP:  cpu time   27.0471: real time   27.2143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1004760E-06  (-0.9301647E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47989478
  -exchange      EXHF   =        88.51651736
  -V(xc)+E(xc)   XCENC  =       114.20944552
  PAW double counting   =      3723.07558572    -3732.58818478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55345360
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261233 eV

  energy without entropy =      -94.64261233  energy(sigma->0) =      -94.64261233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 213)  ---------------------------------------


    POTLOK:  cpu time    8.4146: real time    8.4726
    SETDIJ:  cpu time    0.0697: real time    0.0701
    TRIAL :  cpu time   17.7398: real time   17.8592
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8858: real time    0.8884
    --------------------------------------------
      LOOP:  cpu time   27.1113: real time   27.2918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5397251E-06  (-0.1142241E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47965428
  -exchange      EXHF   =        88.51651053
  -V(xc)+E(xc)   XCENC  =       114.20937106
  PAW double counting   =      3723.07515666    -3732.58775537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55361262
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261179 eV

  energy without entropy =      -94.64261179  energy(sigma->0) =      -94.64261179
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 214)  ---------------------------------------


    POTLOK:  cpu time    8.4105: real time    8.4679
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.7303: real time   17.8427
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8766: real time    0.8846
    --------------------------------------------
      LOOP:  cpu time   27.0189: real time   27.1967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6715140E-06  (-0.1107937E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47995419
  -exchange      EXHF   =        88.51651932
  -V(xc)+E(xc)   XCENC  =       114.20944165
  PAW double counting   =      3723.07567709    -3732.58827618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55339238
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261246 eV

  energy without entropy =      -94.64261246  energy(sigma->0) =      -94.64261246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 215)  ---------------------------------------


    POTLOK:  cpu time    8.4290: real time    8.4781
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7657: real time   17.8774
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8784: real time    0.8910
    --------------------------------------------
      LOOP:  cpu time   27.0742: real time   27.2476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4373401E-06  (-0.1058199E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47985424
  -exchange      EXHF   =        88.51651616
  -V(xc)+E(xc)   XCENC  =       114.20943141
  PAW double counting   =      3723.07549516    -3732.58809425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55347849
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261202 eV

  energy without entropy =      -94.64261202  energy(sigma->0) =      -94.64261202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 216)  ---------------------------------------


    POTLOK:  cpu time    8.4216: real time    8.4715
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   17.8498: real time   17.9595
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8860: real time    0.8921
    --------------------------------------------
      LOOP:  cpu time   27.1625: real time   27.3281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1567405E-06  (-0.1038691E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47968710
  -exchange      EXHF   =        88.51651143
  -V(xc)+E(xc)   XCENC  =       114.20935438
  PAW double counting   =      3723.07522370    -3732.58782242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55356409
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261186 eV

  energy without entropy =      -94.64261186  energy(sigma->0) =      -94.64261186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 217)  ---------------------------------------


    POTLOK:  cpu time    8.4081: real time    8.4632
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   17.7670: real time   17.8823
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8780: real time    0.8804
    --------------------------------------------
      LOOP:  cpu time   27.0562: real time   27.2290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7213366E-06  (-0.1075380E-06)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48014794
  -exchange      EXHF   =        88.51652474
  -V(xc)+E(xc)   XCENC  =       114.20949534
  PAW double counting   =      3723.07600377    -3732.58860332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55325741
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261259 eV

  energy without entropy =      -94.64261259  energy(sigma->0) =      -94.64261259
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 218)  ---------------------------------------


    POTLOK:  cpu time    8.4071: real time    8.4692
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   17.8160: real time   17.9328
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8741: real time    0.8813
    --------------------------------------------
      LOOP:  cpu time   27.1000: real time   27.2861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8396000E-06  (-0.9014104E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47956797
  -exchange      EXHF   =        88.51650807
  -V(xc)+E(xc)   XCENC  =       114.20935280
  PAW double counting   =      3723.07506464    -3732.58766317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55367834
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261175 eV

  energy without entropy =      -94.64261175  energy(sigma->0) =      -94.64261175
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 219)  ---------------------------------------


    POTLOK:  cpu time    8.4161: real time    8.4675
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.8143: real time   17.9233
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8843: real time    0.8920
    --------------------------------------------
      LOOP:  cpu time   27.1171: real time   27.2851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5528882E-06  (-0.8739012E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47993630
  -exchange      EXHF   =        88.51651844
  -V(xc)+E(xc)   XCENC  =       114.20943151
  PAW double counting   =      3723.07566551    -3732.58826466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55339902
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261230 eV

  energy without entropy =      -94.64261230  energy(sigma->0) =      -94.64261230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 220)  ---------------------------------------


    POTLOK:  cpu time    8.4237: real time    8.4722
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   17.8536: real time   17.9659
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8801: real time    0.8871
    --------------------------------------------
      LOOP:  cpu time   27.1613: real time   27.3291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3341484E-07  (-0.9538242E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47991061
  -exchange      EXHF   =        88.51651815
  -V(xc)+E(xc)   XCENC  =       114.20943786
  PAW double counting   =      3723.07558839    -3732.58818755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55343075
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261226 eV

  energy without entropy =      -94.64261226  energy(sigma->0) =      -94.64261226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 221)  ---------------------------------------


    POTLOK:  cpu time    8.4221: real time    8.4748
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   17.7486: real time   17.8582
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8827: real time    0.8925
    --------------------------------------------
      LOOP:  cpu time   27.0561: real time   27.2283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3657710E-06  (-0.9729736E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47973626
  -exchange      EXHF   =        88.51651298
  -V(xc)+E(xc)   XCENC  =       114.20938565
  PAW double counting   =      3723.07529684    -3732.58789572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55354763
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261190 eV

  energy without entropy =      -94.64261190  energy(sigma->0) =      -94.64261190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 222)  ---------------------------------------


    POTLOK:  cpu time    8.4227: real time    8.4738
    SETDIJ:  cpu time    0.0573: real time    0.0575
    TRIAL :  cpu time   17.8088: real time   17.9300
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8828: real time    0.8891
    --------------------------------------------
      LOOP:  cpu time   27.1721: real time   27.3508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4791009E-06  (-0.9414360E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47994687
  -exchange      EXHF   =        88.51651874
  -V(xc)+E(xc)   XCENC  =       114.20944264
  PAW double counting   =      3723.07567741    -3732.58827659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55339995
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261238 eV

  energy without entropy =      -94.64261238  energy(sigma->0) =      -94.64261238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 223)  ---------------------------------------


    POTLOK:  cpu time    8.4221: real time    8.4726
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.7658: real time   17.8798
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8820: real time    0.8895
    --------------------------------------------
      LOOP:  cpu time   27.0718: real time   27.2437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2530737E-06  (-0.8593681E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980066
  -exchange      EXHF   =        88.51651472
  -V(xc)+E(xc)   XCENC  =       114.20940824
  PAW double counting   =      3723.07543159    -3732.58803049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350776
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261213 eV

  energy without entropy =      -94.64261213  energy(sigma->0) =      -94.64261213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 224)  ---------------------------------------


    POTLOK:  cpu time    8.4176: real time    8.4743
    SETDIJ:  cpu time    0.0746: real time    0.0748
    TRIAL :  cpu time   17.7983: real time   17.9132
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8900: real time    0.8923
    --------------------------------------------
      LOOP:  cpu time   27.1810: real time   27.3551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4820322E-10  (-0.9447231E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47983129
  -exchange      EXHF   =        88.51651554
  -V(xc)+E(xc)   XCENC  =       114.20942487
  PAW double counting   =      3723.07545790    -3732.58805698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349439
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261213 eV

  energy without entropy =      -94.64261213  energy(sigma->0) =      -94.64261213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 225)  ---------------------------------------


    POTLOK:  cpu time    8.4140: real time    8.4710
    SETDIJ:  cpu time    0.0032: real time    0.0033
    TRIAL :  cpu time   17.7615: real time   17.8779
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8774: real time    0.8847
    --------------------------------------------
      LOOP:  cpu time   27.0566: real time   27.2372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3258265E-08  (-0.9086669E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47971130
  -exchange      EXHF   =        88.51651223
  -V(xc)+E(xc)   XCENC  =       114.20941720
  PAW double counting   =      3723.07532989    -3732.58792853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55360384
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261212 eV

  energy without entropy =      -94.64261212  energy(sigma->0) =      -94.64261212
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 226)  ---------------------------------------


    POTLOK:  cpu time    8.4254: real time    8.4758
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   17.7580: real time   17.8726
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8800: real time    0.8920
    --------------------------------------------
      LOOP:  cpu time   27.0660: real time   27.2431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9379801E-07  (-0.7964179E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978945
  -exchange      EXHF   =        88.51651444
  -V(xc)+E(xc)   XCENC  =       114.20940622
  PAW double counting   =      3723.07534928    -3732.58794829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351648
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261203 eV

  energy without entropy =      -94.64261203  energy(sigma->0) =      -94.64261203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 227)  ---------------------------------------


    POTLOK:  cpu time    8.4231: real time    8.4703
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   17.8482: real time   17.9598
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8787: real time    0.8864
    --------------------------------------------
      LOOP:  cpu time   27.1525: real time   27.3191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1754292E-06  (-0.8701655E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984989
  -exchange      EXHF   =        88.51651616
  -V(xc)+E(xc)   XCENC  =       114.20940981
  PAW double counting   =      3723.07545257    -3732.58805169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55346140
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261220 eV

  energy without entropy =      -94.64261220  energy(sigma->0) =      -94.64261220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 228)  ---------------------------------------


    POTLOK:  cpu time    8.4150: real time    8.4720
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.7613: real time   17.8755
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8826: real time    0.8885
    --------------------------------------------
      LOOP:  cpu time   27.0615: real time   27.2387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1894568E-07  (-0.8484595E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47993349
  -exchange      EXHF   =        88.51651851
  -V(xc)+E(xc)   XCENC  =       114.20945392
  PAW double counting   =      3723.07562156    -3732.58822071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55342424
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261222 eV

  energy without entropy =      -94.64261222  energy(sigma->0) =      -94.64261222
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 229)  ---------------------------------------


    POTLOK:  cpu time    8.4159: real time    8.4730
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   17.8186: real time   17.9316
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8764: real time    0.8850
    --------------------------------------------
      LOOP:  cpu time   27.1136: real time   27.2923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3442947E-06  (-0.8228530E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47964492
  -exchange      EXHF   =        88.51651004
  -V(xc)+E(xc)   XCENC  =       114.20936681
  PAW double counting   =      3723.07515750    -3732.58775617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55361738
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261188 eV

  energy without entropy =      -94.64261188  energy(sigma->0) =      -94.64261188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 230)  ---------------------------------------


    POTLOK:  cpu time    8.4201: real time    8.4692
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   17.7627: real time   17.8740
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8795: real time    0.8871
    --------------------------------------------
      LOOP:  cpu time   27.0641: real time   27.2322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3890887E-06  (-0.7376420E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47995064
  -exchange      EXHF   =        88.51651914
  -V(xc)+E(xc)   XCENC  =       114.20945146
  PAW double counting   =      3723.07564802    -3732.58824723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55340525
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261227 eV

  energy without entropy =      -94.64261227  energy(sigma->0) =      -94.64261227
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 231)  ---------------------------------------


    POTLOK:  cpu time    8.4196: real time    8.4697
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   17.8187: real time   17.9361
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8838: real time    0.8904
    --------------------------------------------
      LOOP:  cpu time   27.1253: real time   27.2994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9130144E-07  (-0.7433966E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977600
  -exchange      EXHF   =        88.51651377
  -V(xc)+E(xc)   XCENC  =       114.20941352
  PAW double counting   =      3723.07539560    -3732.58799442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353689
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261218 eV

  energy without entropy =      -94.64261218  energy(sigma->0) =      -94.64261218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 232)  ---------------------------------------


    POTLOK:  cpu time    8.4202: real time    8.4736
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   17.7658: real time   17.8757
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8784: real time    0.8845
    --------------------------------------------
      LOOP:  cpu time   27.0678: real time   27.2373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2573975E-06  (-0.7784826E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47967832
  -exchange      EXHF   =        88.51651141
  -V(xc)+E(xc)   XCENC  =       114.20939138
  PAW double counting   =      3723.07520425    -3732.58780292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55360996
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261192 eV

  energy without entropy =      -94.64261192  energy(sigma->0) =      -94.64261192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 233)  ---------------------------------------


    POTLOK:  cpu time    8.4167: real time    8.4694
    SETDIJ:  cpu time    0.0528: real time    0.0529
    TRIAL :  cpu time   17.8234: real time   17.9379
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8785: real time    0.8850
    --------------------------------------------
      LOOP:  cpu time   27.1717: real time   27.3455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3525424E-06  (-0.7551830E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47994517
  -exchange      EXHF   =        88.51651907
  -V(xc)+E(xc)   XCENC  =       114.20942923
  PAW double counting   =      3723.07560785    -3732.58820711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55338837
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261227 eV

  energy without entropy =      -94.64261227  energy(sigma->0) =      -94.64261227
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 234)  ---------------------------------------


    POTLOK:  cpu time    8.4217: real time    8.4719
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   17.7734: real time   17.8876
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8761: real time    0.8839
    --------------------------------------------
      LOOP:  cpu time   27.0752: real time   27.2474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1163535E-06  (-0.7732113E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47988393
  -exchange      EXHF   =        88.51651701
  -V(xc)+E(xc)   XCENC  =       114.20944219
  PAW double counting   =      3723.07554689    -3732.58814598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55346057
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261215 eV

  energy without entropy =      -94.64261215  energy(sigma->0) =      -94.64261215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 235)  ---------------------------------------


    POTLOK:  cpu time    8.4151: real time    8.4721
    SETDIJ:  cpu time    0.0639: real time    0.0641
    TRIAL :  cpu time   17.7324: real time   17.8527
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8836: real time    0.8860
    --------------------------------------------
      LOOP:  cpu time   27.0966: real time   27.2763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2596234E-06  (-0.8356751E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47967935
  -exchange      EXHF   =        88.51651120
  -V(xc)+E(xc)   XCENC  =       114.20938136
  PAW double counting   =      3723.07518959    -3732.58778836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55359857
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261190 eV

  energy without entropy =      -94.64261190  energy(sigma->0) =      -94.64261190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 236)  ---------------------------------------


    POTLOK:  cpu time    8.3829: real time    8.4714
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   17.7456: real time   17.8621
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8827: real time    0.8908
    --------------------------------------------
      LOOP:  cpu time   27.0133: real time   27.2264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3168734E-06  (-0.9041631E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984017
  -exchange      EXHF   =        88.51651586
  -V(xc)+E(xc)   XCENC  =       114.20944394
  PAW double counting   =      3723.07549647    -3732.58809539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350515
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261221 eV

  energy without entropy =      -94.64261221  energy(sigma->0) =      -94.64261221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 237)  ---------------------------------------


    POTLOK:  cpu time    8.4295: real time    8.4777
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.7191: real time   17.8253
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8650: real time    0.8850
    --------------------------------------------
      LOOP:  cpu time   27.0160: real time   27.1903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1847507E-06  (-0.7040554E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47972656
  -exchange      EXHF   =        88.51651243
  -V(xc)+E(xc)   XCENC  =       114.20937948
  PAW double counting   =      3723.07528603    -3732.58788474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55355090
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261203 eV

  energy without entropy =      -94.64261203  energy(sigma->0) =      -94.64261203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 238)  ---------------------------------------


    POTLOK:  cpu time    8.4218: real time    8.4721
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   17.7254: real time   17.9088
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8793: real time    0.8865
    --------------------------------------------
      LOOP:  cpu time   27.0295: real time   27.2703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3495829E-06  (-0.7054997E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47997563
  -exchange      EXHF   =        88.51651982
  -V(xc)+E(xc)   XCENC  =       114.20946599
  PAW double counting   =      3723.07565105    -3732.58825037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55339548
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261238 eV

  energy without entropy =      -94.64261238  energy(sigma->0) =      -94.64261238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 239)  ---------------------------------------


    POTLOK:  cpu time    8.4225: real time    8.4790
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7480: real time   17.8553
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8905: real time    0.8958
    --------------------------------------------
      LOOP:  cpu time   27.0668: real time   27.2360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4490862E-06  (-0.7492147E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47964862
  -exchange      EXHF   =        88.51651020
  -V(xc)+E(xc)   XCENC  =       114.20936979
  PAW double counting   =      3723.07518644    -3732.58778499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55361699
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261193 eV

  energy without entropy =      -94.64261193  energy(sigma->0) =      -94.64261193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 240)  ---------------------------------------


    POTLOK:  cpu time    8.4125: real time    8.4715
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.7829: real time   17.9617
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8913: real time    0.8997
    --------------------------------------------
      LOOP:  cpu time   27.0880: real time   27.3343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3285368E-06  (-0.8552195E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47994060
  -exchange      EXHF   =        88.51651891
  -V(xc)+E(xc)   XCENC  =       114.20944711
  PAW double counting   =      3723.07557604    -3732.58817537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55341057
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261226 eV

  energy without entropy =      -94.64261226  energy(sigma->0) =      -94.64261226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 241)  ---------------------------------------


    POTLOK:  cpu time    8.4204: real time    8.4679
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   17.7983: real time   17.9076
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8769: real time    0.8846
    --------------------------------------------
      LOOP:  cpu time   27.0971: real time   27.2616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2759107E-06  (-0.7125281E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47972737
  -exchange      EXHF   =        88.51651261
  -V(xc)+E(xc)   XCENC  =       114.20939606
  PAW double counting   =      3723.07533210    -3732.58793079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55356682
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261198 eV

  energy without entropy =      -94.64261198  energy(sigma->0) =      -94.64261198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 242)  ---------------------------------------


    POTLOK:  cpu time    8.4251: real time    8.4738
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7936: real time   17.9223
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8875: real time    0.8947
    --------------------------------------------
      LOOP:  cpu time   27.1092: real time   27.2937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1821868E-06  (-0.5454645E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47987441
  -exchange      EXHF   =        88.51651668
  -V(xc)+E(xc)   XCENC  =       114.20943408
  PAW double counting   =      3723.07552170    -3732.58812078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55346167
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261216 eV

  energy without entropy =      -94.64261216  energy(sigma->0) =      -94.64261216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 243)  ---------------------------------------


    POTLOK:  cpu time    8.4191: real time    8.4729
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.7690: real time   17.8788
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8881: real time    0.8906
    --------------------------------------------
      LOOP:  cpu time   27.0784: real time   27.2445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1639405E-06  (-0.6461592E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979983
  -exchange      EXHF   =        88.51651443
  -V(xc)+E(xc)   XCENC  =       114.20940294
  PAW double counting   =      3723.07538136    -3732.58798035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350279
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261200 eV

  energy without entropy =      -94.64261200  energy(sigma->0) =      -94.64261200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 244)  ---------------------------------------


    POTLOK:  cpu time    8.4098: real time    8.4673
    SETDIJ:  cpu time    0.0629: real time    0.0630
    TRIAL :  cpu time   17.8258: real time   17.9492
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8749: real time    0.8842
    --------------------------------------------
      LOOP:  cpu time   27.1738: real time   27.3640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1643443E-06  (-0.6996153E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984866
  -exchange      EXHF   =        88.51651618
  -V(xc)+E(xc)   XCENC  =       114.20942441
  PAW double counting   =      3723.07548728    -3732.58808628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55347734
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261216 eV

  energy without entropy =      -94.64261216  energy(sigma->0) =      -94.64261216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 245)  ---------------------------------------


    POTLOK:  cpu time    8.4179: real time    8.4656
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7623: real time   17.8742
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8757: real time    0.8833
    --------------------------------------------
      LOOP:  cpu time   27.0571: real time   27.2244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7516928E-07  (-0.8301024E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47983046
  -exchange      EXHF   =        88.51651548
  -V(xc)+E(xc)   XCENC  =       114.20942608
  PAW double counting   =      3723.07546748    -3732.58806645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349646
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261209 eV

  energy without entropy =      -94.64261209  energy(sigma->0) =      -94.64261209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 246)  ---------------------------------------


    POTLOK:  cpu time    8.4153: real time    8.4745
    SETDIJ:  cpu time    0.0828: real time    0.0829
    TRIAL :  cpu time   17.7475: real time   17.8661
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8772: real time    0.8843
    --------------------------------------------
      LOOP:  cpu time   27.1271: real time   27.3122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1340841E-06  (-0.8082527E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47976193
  -exchange      EXHF   =        88.51651382
  -V(xc)+E(xc)   XCENC  =       114.20941966
  PAW double counting   =      3723.07530850    -3732.58790740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55355684
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261195 eV

  energy without entropy =      -94.64261195  energy(sigma->0) =      -94.64261195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 247)  ---------------------------------------


    POTLOK:  cpu time    8.4186: real time    8.4706
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.7460: real time   17.8546
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8831: real time    0.8892
    --------------------------------------------
      LOOP:  cpu time   27.0492: real time   27.2160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2883871E-07  (-0.5524827E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47971217
  -exchange      EXHF   =        88.51651200
  -V(xc)+E(xc)   XCENC  =       114.20938959
  PAW double counting   =      3723.07527903    -3732.58787776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55357485
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261192 eV

  energy without entropy =      -94.64261192  energy(sigma->0) =      -94.64261192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 248)  ---------------------------------------


    POTLOK:  cpu time    8.4253: real time    8.4772
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7398: real time   17.8544
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8661: real time    0.8796
    --------------------------------------------
      LOOP:  cpu time   27.0323: real time   27.2122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3930372E-06  (-0.6200729E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47993978
  -exchange      EXHF   =        88.51651879
  -V(xc)+E(xc)   XCENC  =       114.20944383
  PAW double counting   =      3723.07560763    -3732.58820689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55340814
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261232 eV

  energy without entropy =      -94.64261232  energy(sigma->0) =      -94.64261232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 249)  ---------------------------------------


    POTLOK:  cpu time    8.4220: real time    8.4708
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7667: real time   17.8753
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8781: real time    0.8847
    --------------------------------------------
      LOOP:  cpu time   27.0679: real time   27.2319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2860725E-06  (-0.5983037E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979419
  -exchange      EXHF   =        88.51651440
  -V(xc)+E(xc)   XCENC  =       114.20940841
  PAW double counting   =      3723.07539193    -3732.58799086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351397
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261203 eV

  energy without entropy =      -94.64261203  energy(sigma->0) =      -94.64261203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 250)  ---------------------------------------


    POTLOK:  cpu time    8.4213: real time    8.4705
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7301: real time   17.8406
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8833: real time    0.8889
    --------------------------------------------
      LOOP:  cpu time   27.0368: real time   27.2022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1868602E-07  (-0.5768242E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981814
  -exchange      EXHF   =        88.51651510
  -V(xc)+E(xc)   XCENC  =       114.20941486
  PAW double counting   =      3723.07542817    -3732.58802713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349714
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261205 eV

  energy without entropy =      -94.64261205  energy(sigma->0) =      -94.64261205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 251)  ---------------------------------------


    POTLOK:  cpu time    8.4145: real time    8.4721
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7738: real time   17.8859
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8801: real time    0.8825
    --------------------------------------------
      LOOP:  cpu time   27.0694: real time   27.2414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1038416E-07  (-0.6018221E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47983345
  -exchange      EXHF   =        88.51651583
  -V(xc)+E(xc)   XCENC  =       114.20942108
  PAW double counting   =      3723.07545248    -3732.58805144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348878
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261204 eV

  energy without entropy =      -94.64261204  energy(sigma->0) =      -94.64261204
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 252)  ---------------------------------------


    POTLOK:  cpu time    8.4132: real time    8.4700
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7746: real time   17.8826
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8776: real time    0.8856
    --------------------------------------------
      LOOP:  cpu time   27.0673: real time   27.2400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6124037E-07  (-0.6284394E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47983205
  -exchange      EXHF   =        88.51651546
  -V(xc)+E(xc)   XCENC  =       114.20941035
  PAW double counting   =      3723.07544865    -3732.58804768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55347893
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261198 eV

  energy without entropy =      -94.64261198  energy(sigma->0) =      -94.64261198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 253)  ---------------------------------------


    POTLOK:  cpu time    8.4179: real time    8.4701
    SETDIJ:  cpu time    0.0007: real time    0.0008
    TRIAL :  cpu time   17.7755: real time   17.8928
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8766: real time    0.8841
    --------------------------------------------
      LOOP:  cpu time   27.0712: real time   27.2482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928429E-06  (-0.5329775E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984905
  -exchange      EXHF   =        88.51651597
  -V(xc)+E(xc)   XCENC  =       114.20943641
  PAW double counting   =      3723.07551224    -3732.58811119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348879
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261217 eV

  energy without entropy =      -94.64261217  energy(sigma->0) =      -94.64261217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 254)  ---------------------------------------


    POTLOK:  cpu time    8.4199: real time    8.4690
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   17.7491: real time   17.8588
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8842: real time    0.8922
    --------------------------------------------
      LOOP:  cpu time   27.0571: real time   27.2238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2138240E-06  (-0.4800171E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47973804
  -exchange      EXHF   =        88.51651283
  -V(xc)+E(xc)   XCENC  =       114.20939321
  PAW double counting   =      3723.07529182    -3732.58789064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55355338
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261196 eV

  energy without entropy =      -94.64261196  energy(sigma->0) =      -94.64261196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 255)  ---------------------------------------


    POTLOK:  cpu time    8.4172: real time    8.4727
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.8117: real time   17.9281
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8880: real time    0.8904
    --------------------------------------------
      LOOP:  cpu time   27.1182: real time   27.2924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1948915E-06  (-0.6515738E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47989098
  -exchange      EXHF   =        88.51651733
  -V(xc)+E(xc)   XCENC  =       114.20944317
  PAW double counting   =      3723.07549891    -3732.58809816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55345465
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261215 eV

  energy without entropy =      -94.64261215  energy(sigma->0) =      -94.64261215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 256)  ---------------------------------------


    POTLOK:  cpu time    8.4108: real time    8.4669
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   17.7844: real time   17.8931
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8829: real time    0.8911
    --------------------------------------------
      LOOP:  cpu time   27.0797: real time   27.2525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2554498E-06  (-0.5590040E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47967497
  -exchange      EXHF   =        88.51651096
  -V(xc)+E(xc)   XCENC  =       114.20937281
  PAW double counting   =      3723.07523672    -3732.58783534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55359431
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261190 eV

  energy without entropy =      -94.64261190  energy(sigma->0) =      -94.64261190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 257)  ---------------------------------------


    POTLOK:  cpu time    8.4179: real time    8.4703
    SETDIJ:  cpu time    0.0319: real time    0.0320
    TRIAL :  cpu time   17.7441: real time   17.8606
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8893: real time    0.8947
    --------------------------------------------
      LOOP:  cpu time   27.0835: real time   27.2579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4028038E-06  (-0.5556825E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47996281
  -exchange      EXHF   =        88.51651957
  -V(xc)+E(xc)   XCENC  =       114.20945109
  PAW double counting   =      3723.07564546    -3732.58824477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55339308
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261230 eV

  energy without entropy =      -94.64261230  energy(sigma->0) =      -94.64261230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 258)  ---------------------------------------


    POTLOK:  cpu time    8.4198: real time    8.4678
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   17.7538: real time   17.8679
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8755: real time    0.8831
    --------------------------------------------
      LOOP:  cpu time   27.0506: real time   27.2203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3754499E-06  (-0.5715512E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980720
  -exchange      EXHF   =        88.51651491
  -V(xc)+E(xc)   XCENC  =       114.20939958
  PAW double counting   =      3723.07541099    -3732.58801000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349243
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261192 eV

  energy without entropy =      -94.64261192  energy(sigma->0) =      -94.64261192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 259)  ---------------------------------------


    POTLOK:  cpu time    8.4202: real time    8.4777
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7117: real time   17.8197
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8803: real time    0.8860
    --------------------------------------------
      LOOP:  cpu time   27.0164: real time   27.1877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2391762E-06  (-0.5063118E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47985185
  -exchange      EXHF   =        88.51651619
  -V(xc)+E(xc)   XCENC  =       114.20942037
  PAW double counting   =      3723.07551375    -3732.58811269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55347016
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261216 eV

  energy without entropy =      -94.64261216  energy(sigma->0) =      -94.64261216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 260)  ---------------------------------------


    POTLOK:  cpu time    8.4057: real time    8.4642
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.8014: real time   17.9088
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8791: real time    0.8873
    --------------------------------------------
      LOOP:  cpu time   27.0887: real time   27.2628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6096343E-08  (-0.6055873E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053326 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47986661
  -exchange      EXHF   =        88.51651652
  -V(xc)+E(xc)   XCENC  =       114.20945518
  PAW double counting   =      3723.07551884    -3732.58811791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349044
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261217 eV

  energy without entropy =      -94.64261217  energy(sigma->0) =      -94.64261217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 261)  ---------------------------------------


    POTLOK:  cpu time    8.4210: real time    8.4707
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.7593: real time   17.8688
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8877: real time    0.8936
    --------------------------------------------
      LOOP:  cpu time   27.0692: real time   27.2344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5142660E-06  (-0.6537097E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47959505
  -exchange      EXHF   =        88.51650866
  -V(xc)+E(xc)   XCENC  =       114.20934121
  PAW double counting   =      3723.07507402    -3732.58767260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55364013
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261166 eV

  energy without entropy =      -94.64261166  energy(sigma->0) =      -94.64261166
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 262)  ---------------------------------------


    POTLOK:  cpu time    8.4177: real time    8.4731
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.8303: real time   17.9420
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8855: real time    0.8932
    --------------------------------------------
      LOOP:  cpu time   27.1346: real time   27.3094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7415274E-06  (-0.5787553E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48003636
  -exchange      EXHF   =        88.51652157
  -V(xc)+E(xc)   XCENC  =       114.20948568
  PAW double counting   =      3723.07578947    -3732.58838884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55335615
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261240 eV

  energy without entropy =      -94.64261240  energy(sigma->0) =      -94.64261240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 263)  ---------------------------------------


    POTLOK:  cpu time    8.4137: real time    8.4691
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7503: real time   17.8553
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8838: real time    0.8912
    --------------------------------------------
      LOOP:  cpu time   27.0499: real time   27.2178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6782402E-06  (-0.6453776E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47971548
  -exchange      EXHF   =        88.51651219
  -V(xc)+E(xc)   XCENC  =       114.20937624
  PAW double counting   =      3723.07523943    -3732.58783824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55355810
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261172 eV

  energy without entropy =      -94.64261172  energy(sigma->0) =      -94.64261172
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 264)  ---------------------------------------


    POTLOK:  cpu time    8.4154: real time    8.4675
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   17.8103: real time   17.9227
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8879: real time    0.8959
    --------------------------------------------
      LOOP:  cpu time   27.1152: real time   27.2878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3412297E-06  (-0.5607794E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984978
  -exchange      EXHF   =        88.51651619
  -V(xc)+E(xc)   XCENC  =       114.20941004
  PAW double counting   =      3723.07548242    -3732.58808149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55346167
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261206 eV

  energy without entropy =      -94.64261206  energy(sigma->0) =      -94.64261206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 265)  ---------------------------------------


    POTLOK:  cpu time    8.4256: real time    8.4731
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   17.7340: real time   17.8437
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8960: real time    0.9031
    --------------------------------------------
      LOOP:  cpu time   27.0575: real time   27.2218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2124116E-06  (-0.5803970E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47994713
  -exchange      EXHF   =        88.51651888
  -V(xc)+E(xc)   XCENC  =       114.20946485
  PAW double counting   =      3723.07568221    -3732.58828139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55342193
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261227 eV

  energy without entropy =      -94.64261227  energy(sigma->0) =      -94.64261227
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 266)  ---------------------------------------


    POTLOK:  cpu time    8.4157: real time    8.4662
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.7872: real time   17.9064
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8936: real time    0.8987
    --------------------------------------------
      LOOP:  cpu time   27.0982: real time   27.2731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4907629E-06  (-0.5595884E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47965759
  -exchange      EXHF   =        88.51651042
  -V(xc)+E(xc)   XCENC  =       114.20938459
  PAW double counting   =      3723.07517321    -3732.58777189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55362277
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261178 eV

  energy without entropy =      -94.64261178  energy(sigma->0) =      -94.64261178
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 267)  ---------------------------------------


    POTLOK:  cpu time    8.4154: real time    8.4699
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.7649: real time   17.8716
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8816: real time    0.8880
    --------------------------------------------
      LOOP:  cpu time   27.0643: real time   27.2318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9438691E-07  (-0.4310250E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977925
  -exchange      EXHF   =        88.51651420
  -V(xc)+E(xc)   XCENC  =       114.20938894
  PAW double counting   =      3723.07535972    -3732.58795868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350905
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261188 eV

  energy without entropy =      -94.64261188  energy(sigma->0) =      -94.64261188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 268)  ---------------------------------------


    POTLOK:  cpu time    8.4171: real time    8.4683
    SETDIJ:  cpu time    0.0672: real time    0.0674
    TRIAL :  cpu time   17.7084: real time   17.8279
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8823: real time    0.8902
    --------------------------------------------
      LOOP:  cpu time   27.0755: real time   27.2542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5490388E-06  (-0.5061724E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.48000715
  -exchange      EXHF   =        88.51652074
  -V(xc)+E(xc)   XCENC  =       114.20948176
  PAW double counting   =      3723.07574075    -3732.58834013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55338064
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261243 eV

  energy without entropy =      -94.64261243  energy(sigma->0) =      -94.64261243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 269)  ---------------------------------------


    POTLOK:  cpu time    8.4466: real time    8.4964
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.7601: real time   17.8684
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8818: real time    0.8898
    --------------------------------------------
      LOOP:  cpu time   27.0899: real time   27.2558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6413184E-06  (-0.5189388E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47966210
  -exchange      EXHF   =        88.51651066
  -V(xc)+E(xc)   XCENC  =       114.20937609
  PAW double counting   =      3723.07516142    -3732.58776012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55360997
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261178 eV

  energy without entropy =      -94.64261178  energy(sigma->0) =      -94.64261178
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 270)  ---------------------------------------


    POTLOK:  cpu time    8.4182: real time    8.4690
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.7526: real time   17.8582
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8786: real time    0.8862
    --------------------------------------------
      LOOP:  cpu time   27.0529: real time   27.2169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2215079E-06  (-0.4532319E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979875
  -exchange      EXHF   =        88.51651455
  -V(xc)+E(xc)   XCENC  =       114.20941169
  PAW double counting   =      3723.07539486    -3732.58799384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351276
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261201 eV

  energy without entropy =      -94.64261201  energy(sigma->0) =      -94.64261201
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 271)  ---------------------------------------


    POTLOK:  cpu time    8.3717: real time    8.4696
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.8335: real time   17.9358
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8807: real time    0.8863
    --------------------------------------------
      LOOP:  cpu time   27.0875: real time   27.2934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1435319E-06  (-0.4785098E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47988846
  -exchange      EXHF   =        88.51651721
  -V(xc)+E(xc)   XCENC  =       114.20944358
  PAW double counting   =      3723.07555245    -3732.58815157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55345760
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261215 eV

  energy without entropy =      -94.64261215  energy(sigma->0) =      -94.64261215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 272)  ---------------------------------------


    POTLOK:  cpu time    8.4176: real time    8.4712
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.7300: real time   17.8441
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8796: real time    0.8876
    --------------------------------------------
      LOOP:  cpu time   27.0285: real time   27.2042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2375900E-06  (-0.4873372E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47976761
  -exchange      EXHF   =        88.51651354
  -V(xc)+E(xc)   XCENC  =       114.20939834
  PAW double counting   =      3723.07533141    -3732.58793034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352950
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261191 eV

  energy without entropy =      -94.64261191  energy(sigma->0) =      -94.64261191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 273)  ---------------------------------------


    POTLOK:  cpu time    8.4153: real time    8.4711
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   17.8329: real time   17.9421
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8814: real time    0.8878
    --------------------------------------------
      LOOP:  cpu time   27.1319: real time   27.3033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1338753E-06  (-0.4574733E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982627
  -exchange      EXHF   =        88.51651539
  -V(xc)+E(xc)   XCENC  =       114.20942069
  PAW double counting   =      3723.07544280    -3732.58804181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349508
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261205 eV

  energy without entropy =      -94.64261205  energy(sigma->0) =      -94.64261205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 274)  ---------------------------------------


    POTLOK:  cpu time    8.4146: real time    8.4659
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   17.7776: real time   17.8915
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8853: real time    0.8917
    --------------------------------------------
      LOOP:  cpu time   27.0789: real time   27.2506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2918341E-07  (-0.4055554E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982745
  -exchange      EXHF   =        88.51651550
  -V(xc)+E(xc)   XCENC  =       114.20942553
  PAW double counting   =      3723.07544693    -3732.58804588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349894
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261207 eV

  energy without entropy =      -94.64261207  energy(sigma->0) =      -94.64261207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 275)  ---------------------------------------


    POTLOK:  cpu time    8.4162: real time    8.4724
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7829: real time   17.9011
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8791: real time    0.8814
    --------------------------------------------
      LOOP:  cpu time   27.0794: real time   27.2561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1786852E-06  (-0.4861689E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980041
  -exchange      EXHF   =        88.51651457
  -V(xc)+E(xc)   XCENC  =       114.20940565
  PAW double counting   =      3723.07537919    -3732.58797819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350494
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261190 eV

  energy without entropy =      -94.64261190  energy(sigma->0) =      -94.64261190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 276)  ---------------------------------------


    POTLOK:  cpu time    8.4118: real time    8.4663
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7494: real time   17.8585
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8883: real time    0.8966
    --------------------------------------------
      LOOP:  cpu time   27.0519: real time   27.2238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2140982E-06  (-0.5640055E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47983224
  -exchange      EXHF   =        88.51651568
  -V(xc)+E(xc)   XCENC  =       114.20942188
  PAW double counting   =      3723.07544494    -3732.58804396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349065
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261211 eV

  energy without entropy =      -94.64261211  energy(sigma->0) =      -94.64261211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 277)  ---------------------------------------


    POTLOK:  cpu time    8.4203: real time    8.4702
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7887: real time   17.9036
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8812: real time    0.8889
    --------------------------------------------
      LOOP:  cpu time   27.0911: real time   27.2637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3496734E-07  (-0.5071155E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982318
  -exchange      EXHF   =        88.51651525
  -V(xc)+E(xc)   XCENC  =       114.20941769
  PAW double counting   =      3723.07545069    -3732.58804964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349513
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261208 eV

  energy without entropy =      -94.64261208  energy(sigma->0) =      -94.64261208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 278)  ---------------------------------------


    POTLOK:  cpu time    8.4243: real time    8.4747
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7130: real time   17.8206
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8816: real time    0.8894
    --------------------------------------------
      LOOP:  cpu time   27.0199: real time   27.1857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7087056E-07  (-0.5783055E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47983847
  -exchange      EXHF   =        88.51651568
  -V(xc)+E(xc)   XCENC  =       114.20942708
  PAW double counting   =      3723.07545509    -3732.58805415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348947
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261200 eV

  energy without entropy =      -94.64261200  energy(sigma->0) =      -94.64261200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 279)  ---------------------------------------


    POTLOK:  cpu time    8.4149: real time    8.4730
    SETDIJ:  cpu time    0.0717: real time    0.0719
    TRIAL :  cpu time   17.7191: real time   17.8326
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8822: real time    0.8900
    --------------------------------------------
      LOOP:  cpu time   27.0885: real time   27.2680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1464218E-06  (-0.5495547E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47975711
  -exchange      EXHF   =        88.51651362
  -V(xc)+E(xc)   XCENC  =       114.20939332
  PAW double counting   =      3723.07531252    -3732.58791142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353504
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261186 eV

  energy without entropy =      -94.64261186  energy(sigma->0) =      -94.64261186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 280)  ---------------------------------------


    POTLOK:  cpu time    8.4153: real time    8.4688
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   17.7551: real time   17.8659
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8789: real time    0.8889
    --------------------------------------------
      LOOP:  cpu time   27.0526: real time   27.2269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3199048E-06  (-0.5035687E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47991328
  -exchange      EXHF   =        88.51651778
  -V(xc)+E(xc)   XCENC  =       114.20945266
  PAW double counting   =      3723.07559668    -3732.58819582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55344243
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261218 eV

  energy without entropy =      -94.64261218  energy(sigma->0) =      -94.64261218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 281)  ---------------------------------------


    POTLOK:  cpu time    8.4222: real time    8.4731
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   17.7219: real time   17.8325
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8806: real time    0.8871
    --------------------------------------------
      LOOP:  cpu time   27.0269: real time   27.1950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3630917E-06  (-0.4533198E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47970765
  -exchange      EXHF   =        88.51651199
  -V(xc)+E(xc)   XCENC  =       114.20938311
  PAW double counting   =      3723.07524796    -3732.58784673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55357273
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261181 eV

  energy without entropy =      -94.64261181  energy(sigma->0) =      -94.64261181
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 282)  ---------------------------------------


    POTLOK:  cpu time    8.4067: real time    8.4677
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   17.8269: real time   17.9355
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8819: real time    0.8896
    --------------------------------------------
      LOOP:  cpu time   27.1204: real time   27.2977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2649008E-06  (-0.4391634E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984941
  -exchange      EXHF   =        88.51651631
  -V(xc)+E(xc)   XCENC  =       114.20943245
  PAW double counting   =      3723.07547198    -3732.58807106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348459
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261208 eV

  energy without entropy =      -94.64261208  energy(sigma->0) =      -94.64261208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 283)  ---------------------------------------


    POTLOK:  cpu time    8.4197: real time    8.4691
    SETDIJ:  cpu time    0.0082: real time    0.0108
    TRIAL :  cpu time   17.7671: real time   17.8842
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8822: real time    0.8880
    --------------------------------------------
      LOOP:  cpu time   27.0776: real time   27.2525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1852504E-07  (-0.4893797E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982800
  -exchange      EXHF   =        88.51651539
  -V(xc)+E(xc)   XCENC  =       114.20941024
  PAW double counting   =      3723.07543855    -3732.58803754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348294
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261206 eV

  energy without entropy =      -94.64261206  energy(sigma->0) =      -94.64261206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 284)  ---------------------------------------


    POTLOK:  cpu time    8.4170: real time    8.4760
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   17.8409: real time   17.9565
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8768: real time    0.8848
    --------------------------------------------
      LOOP:  cpu time   27.1383: real time   27.3210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4376034E-08  (-0.4660903E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47985498
  -exchange      EXHF   =        88.51651613
  -V(xc)+E(xc)   XCENC  =       114.20942389
  PAW double counting   =      3723.07548198    -3732.58808105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55347027
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261206 eV

  energy without entropy =      -94.64261206  energy(sigma->0) =      -94.64261206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 285)  ---------------------------------------


    POTLOK:  cpu time    8.4260: real time    8.4757
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.7734: real time   17.8786
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8789: real time    0.8849
    --------------------------------------------
      LOOP:  cpu time   27.0808: real time   27.2417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7458129E-07  (-0.4664673E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979491
  -exchange      EXHF   =        88.51651455
  -V(xc)+E(xc)   XCENC  =       114.20940695
  PAW double counting   =      3723.07540069    -3732.58799959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351191
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261198 eV

  energy without entropy =      -94.64261198  energy(sigma->0) =      -94.64261198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 286)  ---------------------------------------


    POTLOK:  cpu time    8.4278: real time    8.4780
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   17.8263: real time   17.9376
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8813: real time    0.8881
    --------------------------------------------
      LOOP:  cpu time   27.1375: real time   27.3059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1308340E-06  (-0.4063373E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47986087
  -exchange      EXHF   =        88.51651635
  -V(xc)+E(xc)   XCENC  =       114.20944024
  PAW double counting   =      3723.07550589    -3732.58810493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348104
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261211 eV

  energy without entropy =      -94.64261211  energy(sigma->0) =      -94.64261211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 287)  ---------------------------------------


    POTLOK:  cpu time    8.4239: real time    8.4794
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   17.7798: real time   17.8909
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8809: real time    0.8833
    --------------------------------------------
      LOOP:  cpu time   27.0867: real time   27.2558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2515708E-06  (-0.4138637E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47974468
  -exchange      EXHF   =        88.51651294
  -V(xc)+E(xc)   XCENC  =       114.20939958
  PAW double counting   =      3723.07529688    -3732.58789576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55355306
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261186 eV

  energy without entropy =      -94.64261186  energy(sigma->0) =      -94.64261186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 288)  ---------------------------------------


    POTLOK:  cpu time    8.4168: real time    8.4740
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   17.8151: real time   17.9391
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8937: real time    0.9008
    --------------------------------------------
      LOOP:  cpu time   27.1287: real time   27.3170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8393818E-07  (-0.4051977E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980556
  -exchange      EXHF   =        88.51651479
  -V(xc)+E(xc)   XCENC  =       114.20940983
  PAW double counting   =      3723.07540404    -3732.58800297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350431
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261195 eV

  energy without entropy =      -94.64261195  energy(sigma->0) =      -94.64261195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 289)  ---------------------------------------


    POTLOK:  cpu time    8.4206: real time    8.4711
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   17.8272: real time   17.9373
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8764: real time    0.8840
    --------------------------------------------
      LOOP:  cpu time   27.1285: real time   27.2968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1772232E-06  (-0.3869410E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47987618
  -exchange      EXHF   =        88.51651672
  -V(xc)+E(xc)   XCENC  =       114.20943664
  PAW double counting   =      3723.07553180    -3732.58813087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55346247
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261212 eV

  energy without entropy =      -94.64261212  energy(sigma->0) =      -94.64261212
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 290)  ---------------------------------------


    POTLOK:  cpu time    8.4283: real time    8.4771
    SETDIJ:  cpu time    0.0748: real time    0.0779
    TRIAL :  cpu time   17.7269: real time   17.8462
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8787: real time    0.8873
    --------------------------------------------
      LOOP:  cpu time   27.1094: real time   27.2892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1667258E-06  (-0.3692573E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979549
  -exchange      EXHF   =        88.51651458
  -V(xc)+E(xc)   XCENC  =       114.20940896
  PAW double counting   =      3723.07536741    -3732.58796640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351326
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261196 eV

  energy without entropy =      -94.64261196  energy(sigma->0) =      -94.64261196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 291)  ---------------------------------------


    POTLOK:  cpu time    8.4193: real time    8.4779
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   17.7620: real time   17.8747
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8793: real time    0.8889
    --------------------------------------------
      LOOP:  cpu time   27.0638: real time   27.2446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2877232E-07  (-0.4048287E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981126
  -exchange      EXHF   =        88.51651492
  -V(xc)+E(xc)   XCENC  =       114.20941043
  PAW double counting   =      3723.07540674    -3732.58800571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349934
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261198 eV

  energy without entropy =      -94.64261198  energy(sigma->0) =      -94.64261198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 292)  ---------------------------------------


    POTLOK:  cpu time    8.4268: real time    8.4779
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.7625: real time   17.8823
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8789: real time    0.8851
    --------------------------------------------
      LOOP:  cpu time   27.0708: real time   27.2479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6635992E-07  (-0.3786841E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47983644
  -exchange      EXHF   =        88.51651557
  -V(xc)+E(xc)   XCENC  =       114.20943866
  PAW double counting   =      3723.07546968    -3732.58806868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350308
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261205 eV

  energy without entropy =      -94.64261205  energy(sigma->0) =      -94.64261205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 293)  ---------------------------------------


    POTLOK:  cpu time    8.4133: real time    8.4696
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   17.8163: real time   17.9275
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8754: real time    0.8817
    --------------------------------------------
      LOOP:  cpu time   27.1089: real time   27.2828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1672925E-06  (-0.3298019E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47976371
  -exchange      EXHF   =        88.51651356
  -V(xc)+E(xc)   XCENC  =       114.20938258
  PAW double counting   =      3723.07532690    -3732.58792577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351767
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261188 eV

  energy without entropy =      -94.64261188  energy(sigma->0) =      -94.64261188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 294)  ---------------------------------------


    POTLOK:  cpu time    8.4127: real time    8.4702
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.7691: real time   17.8802
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8807: real time    0.8873
    --------------------------------------------
      LOOP:  cpu time   27.0710: real time   27.2463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2681172E-06  (-0.3444104E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47990141
  -exchange      EXHF   =        88.51651766
  -V(xc)+E(xc)   XCENC  =       114.20946689
  PAW double counting   =      3723.07554866    -3732.58814782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55346836
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261215 eV

  energy without entropy =      -94.64261215  energy(sigma->0) =      -94.64261215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 295)  ---------------------------------------


    POTLOK:  cpu time    8.4120: real time    8.4702
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   17.7513: real time   17.9165
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8766: real time    0.8842
    --------------------------------------------
      LOOP:  cpu time   27.0449: real time   27.2760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3802861E-06  (-0.3598056E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47969202
  -exchange      EXHF   =        88.51651132
  -V(xc)+E(xc)   XCENC  =       114.20937665
  PAW double counting   =      3723.07522016    -3732.58781886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55358126
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261177 eV

  energy without entropy =      -94.64261177  energy(sigma->0) =      -94.64261177
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 296)  ---------------------------------------


    POTLOK:  cpu time    8.4227: real time    8.4739
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.7506: real time   17.8606
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8765: real time    0.8839
    --------------------------------------------
      LOOP:  cpu time   27.0532: real time   27.2217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2327852E-06  (-0.3358990E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47983234
  -exchange      EXHF   =        88.51651556
  -V(xc)+E(xc)   XCENC  =       114.20943220
  PAW double counting   =      3723.07542132    -3732.58802039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350059
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261200 eV

  energy without entropy =      -94.64261200  energy(sigma->0) =      -94.64261200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 297)  ---------------------------------------


    POTLOK:  cpu time    8.4227: real time    8.4718
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   17.6816: real time   17.8746
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8777: real time    0.8854
    --------------------------------------------
      LOOP:  cpu time   26.9863: real time   27.2360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4492404E-07  (-0.3500893E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979783
  -exchange      EXHF   =        88.51651462
  -V(xc)+E(xc)   XCENC  =       114.20940099
  PAW double counting   =      3723.07538902    -3732.58798795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350305
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261196 eV

  energy without entropy =      -94.64261196  energy(sigma->0) =      -94.64261196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 298)  ---------------------------------------


    POTLOK:  cpu time    8.4233: real time    8.4733
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.7573: real time   17.8664
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8802: real time    0.8865
    --------------------------------------------
      LOOP:  cpu time   27.0637: real time   27.2292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1580374E-06  (-0.3423303E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47987891
  -exchange      EXHF   =        88.51651699
  -V(xc)+E(xc)   XCENC  =       114.20944955
  PAW double counting   =      3723.07552178    -3732.58812088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55347289
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261212 eV

  energy without entropy =      -94.64261212  energy(sigma->0) =      -94.64261212
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 299)  ---------------------------------------


    POTLOK:  cpu time    8.4240: real time    8.4762
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.8066: real time   17.9763
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8719: real time    0.9315
    --------------------------------------------
      LOOP:  cpu time   27.1052: real time   27.3867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2810029E-06  (-0.3356510E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47973342
  -exchange      EXHF   =        88.51651253
  -V(xc)+E(xc)   XCENC  =       114.20938378
  PAW double counting   =      3723.07528848    -3732.58788729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55354815
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261184 eV

  energy without entropy =      -94.64261184  energy(sigma->0) =      -94.64261184
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 300)  ---------------------------------------


    POTLOK:  cpu time    8.4198: real time    8.4695
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   17.7657: real time   17.8780
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8746: real time    0.8811
    --------------------------------------------
      LOOP:  cpu time   27.0627: real time   27.2312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2195138E-06  (-0.2851705E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47985276
  -exchange      EXHF   =        88.51651621
  -V(xc)+E(xc)   XCENC  =       114.20943466
  PAW double counting   =      3723.07547746    -3732.58807652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348335
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261206 eV

  energy without entropy =      -94.64261206  energy(sigma->0) =      -94.64261206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 301)  ---------------------------------------


    POTLOK:  cpu time    8.4270: real time    8.4772
    SETDIJ:  cpu time    0.0235: real time    0.0236
    TRIAL :  cpu time   17.7549: real time   17.8744
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8749: real time    0.8827
    --------------------------------------------
      LOOP:  cpu time   27.0823: real time   27.2599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4453022E-07  (-0.3409752E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982988
  -exchange      EXHF   =        88.51651538
  -V(xc)+E(xc)   XCENC  =       114.20941149
  PAW double counting   =      3723.07543248    -3732.58803147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348224
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261201 eV

  energy without entropy =      -94.64261201  energy(sigma->0) =      -94.64261201
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 302)  ---------------------------------------


    POTLOK:  cpu time    8.4225: real time    8.4783
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7591: real time   17.8690
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8815: real time    0.8893
    --------------------------------------------
      LOOP:  cpu time   27.0662: real time   27.2398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7159542E-08  (-0.3024531E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981729
  -exchange      EXHF   =        88.51651508
  -V(xc)+E(xc)   XCENC  =       114.20942580
  PAW double counting   =      3723.07542945    -3732.58802840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350887
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261200 eV

  energy without entropy =      -94.64261200  energy(sigma->0) =      -94.64261200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 303)  ---------------------------------------


    POTLOK:  cpu time    8.4230: real time    8.4755
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   17.7379: real time   17.8462
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8801: real time    0.8878
    --------------------------------------------
      LOOP:  cpu time   27.0464: real time   27.2151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6408936E-07  (-0.3093745E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978363
  -exchange      EXHF   =        88.51651418
  -V(xc)+E(xc)   XCENC  =       114.20939979
  PAW double counting   =      3723.07537175    -3732.58797060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351568
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261194 eV

  energy without entropy =      -94.64261194  energy(sigma->0) =      -94.64261194
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 304)  ---------------------------------------


    POTLOK:  cpu time    8.4090: real time    8.4685
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   17.8063: real time   17.9169
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8787: real time    0.8844
    --------------------------------------------
      LOOP:  cpu time   27.0969: real time   27.2726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1537933E-06  (-0.3528936E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47987448
  -exchange      EXHF   =        88.51651676
  -V(xc)+E(xc)   XCENC  =       114.20944902
  PAW double counting   =      3723.07550117    -3732.58810030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55347650
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261209 eV

  energy without entropy =      -94.64261209  energy(sigma->0) =      -94.64261209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 305)  ---------------------------------------


    POTLOK:  cpu time    8.4151: real time    8.4659
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7123: real time   17.8231
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8787: real time    0.8852
    --------------------------------------------
      LOOP:  cpu time   27.0073: real time   27.1754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2606985E-06  (-0.2970133E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47972536
  -exchange      EXHF   =        88.51651236
  -V(xc)+E(xc)   XCENC  =       114.20936775
  PAW double counting   =      3723.07528477    -3732.58788353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55354005
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261183 eV

  energy without entropy =      -94.64261183  energy(sigma->0) =      -94.64261183
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 306)  ---------------------------------------


    POTLOK:  cpu time    8.4091: real time    8.4719
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7959: real time   17.9061
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8799: real time    0.8861
    --------------------------------------------
      LOOP:  cpu time   27.0864: real time   27.2658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3598225E-06  (-0.2758592E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47991789
  -exchange      EXHF   =        88.51651815
  -V(xc)+E(xc)   XCENC  =       114.20946716
  PAW double counting   =      3723.07558602    -3732.58818520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55345266
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261219 eV

  energy without entropy =      -94.64261219  energy(sigma->0) =      -94.64261219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 307)  ---------------------------------------


    POTLOK:  cpu time    8.4201: real time    8.4754
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time   17.7344: real time   17.8494
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8868: real time    0.8892
    --------------------------------------------
      LOOP:  cpu time   27.0453: real time   27.2179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3146929E-06  (-0.3156392E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47975625
  -exchange      EXHF   =        88.51651325
  -V(xc)+E(xc)   XCENC  =       114.20940219
  PAW double counting   =      3723.07531499    -3732.58791386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55354443
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261188 eV

  energy without entropy =      -94.64261188  energy(sigma->0) =      -94.64261188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 308)  ---------------------------------------


    POTLOK:  cpu time    8.4172: real time    8.4750
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   17.8228: real time   17.9342
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8763: real time    0.8831
    --------------------------------------------
      LOOP:  cpu time   27.1184: real time   27.2944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1525495E-07  (-0.2854483E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47974999
  -exchange      EXHF   =        88.51651318
  -V(xc)+E(xc)   XCENC  =       114.20940158
  PAW double counting   =      3723.07530768    -3732.58790654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55355001
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261186 eV

  energy without entropy =      -94.64261186  energy(sigma->0) =      -94.64261186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 309)  ---------------------------------------


    POTLOK:  cpu time    8.4246: real time    8.4741
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   17.7875: real time   17.8932
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8791: real time    0.8861
    --------------------------------------------
      LOOP:  cpu time   27.0929: real time   27.2551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1652311E-06  (-0.3044696E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984037
  -exchange      EXHF   =        88.51651574
  -V(xc)+E(xc)   XCENC  =       114.20942857
  PAW double counting   =      3723.07545448    -3732.58805353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348916
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261203 eV

  energy without entropy =      -94.64261203  energy(sigma->0) =      -94.64261203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 310)  ---------------------------------------


    POTLOK:  cpu time    8.4112: real time    8.4703
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7673: real time   17.8878
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9092: real time    0.9170
    --------------------------------------------
      LOOP:  cpu time   27.0902: real time   27.2776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4475805E-07  (-0.3276873E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47983250
  -exchange      EXHF   =        88.51651553
  -V(xc)+E(xc)   XCENC  =       114.20943070
  PAW double counting   =      3723.07543327    -3732.58803231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349890
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261198 eV

  energy without entropy =      -94.64261198  energy(sigma->0) =      -94.64261198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 311)  ---------------------------------------


    POTLOK:  cpu time    8.4175: real time    8.4708
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   17.7596: real time   17.8725
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8722: real time    0.8816
    --------------------------------------------
      LOOP:  cpu time   27.0521: real time   27.2278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1554358E-06  (-0.2837978E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47972501
  -exchange      EXHF   =        88.51651255
  -V(xc)+E(xc)   XCENC  =       114.20937624
  PAW double counting   =      3723.07528327    -3732.58788204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55354907
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261183 eV

  energy without entropy =      -94.64261183  energy(sigma->0) =      -94.64261183
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 312)  ---------------------------------------


    POTLOK:  cpu time    8.4258: real time    8.4776
    SETDIJ:  cpu time    0.0713: real time    0.0715
    TRIAL :  cpu time   17.7425: real time   17.8587
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8801: real time    0.8863
    --------------------------------------------
      LOOP:  cpu time   27.1200: real time   27.2944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3429836E-06  (-0.2801561E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47991890
  -exchange      EXHF   =        88.51651804
  -V(xc)+E(xc)   XCENC  =       114.20946770
  PAW double counting   =      3723.07558507    -3732.58818424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55345208
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261217 eV

  energy without entropy =      -94.64261217  energy(sigma->0) =      -94.64261217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 313)  ---------------------------------------


    POTLOK:  cpu time    8.4213: real time    8.4725
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   17.7851: real time   17.9009
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8807: real time    0.8885
    --------------------------------------------
      LOOP:  cpu time   27.0903: real time   27.2650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3424097E-06  (-0.2842537E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47973921
  -exchange      EXHF   =        88.51651269
  -V(xc)+E(xc)   XCENC  =       114.20938486
  PAW double counting   =      3723.07528391    -3732.58788276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55354356
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261183 eV

  energy without entropy =      -94.64261183  energy(sigma->0) =      -94.64261183
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 314)  ---------------------------------------


    POTLOK:  cpu time    8.4155: real time    8.4727
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7515: real time   17.8609
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8782: real time    0.8860
    --------------------------------------------
      LOOP:  cpu time   27.0464: real time   27.2208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1377548E-06  (-0.3028453E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980604
  -exchange      EXHF   =        88.51651486
  -V(xc)+E(xc)   XCENC  =       114.20942573
  PAW double counting   =      3723.07539591    -3732.58799490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351976
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261197 eV

  energy without entropy =      -94.64261197  energy(sigma->0) =      -94.64261197
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 315)  ---------------------------------------


    POTLOK:  cpu time    8.4045: real time    8.4686
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   17.8216: real time   17.9357
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8759: real time    0.8839
    --------------------------------------------
      LOOP:  cpu time   27.1052: real time   27.2915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5003812E-07  (-0.2529545E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982521
  -exchange      EXHF   =        88.51651532
  -V(xc)+E(xc)   XCENC  =       114.20941252
  PAW double counting   =      3723.07543755    -3732.58803651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348792
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261202 eV

  energy without entropy =      -94.64261202  energy(sigma->0) =      -94.64261202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 316)  ---------------------------------------


    POTLOK:  cpu time    8.4175: real time    8.4706
    SETDIJ:  cpu time    0.0035: real time    0.0036
    TRIAL :  cpu time   17.7262: real time   17.8398
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8778: real time    0.8867
    --------------------------------------------
      LOOP:  cpu time   27.0254: real time   27.2010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3148443E-07  (-0.2939569E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981871
  -exchange      EXHF   =        88.51651522
  -V(xc)+E(xc)   XCENC  =       114.20943927
  PAW double counting   =      3723.07542177    -3732.58802079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352098
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261198 eV

  energy without entropy =      -94.64261198  energy(sigma->0) =      -94.64261198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 317)  ---------------------------------------


    POTLOK:  cpu time    8.4112: real time    8.4694
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time   17.8248: real time   17.9402
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8799: real time    0.8881
    --------------------------------------------
      LOOP:  cpu time   27.1187: real time   27.3006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1646067E-06  (-0.2959888E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47974498
  -exchange      EXHF   =        88.51651294
  -V(xc)+E(xc)   XCENC  =       114.20937342
  PAW double counting   =      3723.07529955    -3732.58789839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352659
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261182 eV

  energy without entropy =      -94.64261182  energy(sigma->0) =      -94.64261182
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 318)  ---------------------------------------


    POTLOK:  cpu time    8.4169: real time    8.4738
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7772: real time   17.8883
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8821: real time    0.8875
    --------------------------------------------
      LOOP:  cpu time   27.0773: real time   27.2506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2985466E-06  (-0.2722518E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47988845
  -exchange      EXHF   =        88.51651733
  -V(xc)+E(xc)   XCENC  =       114.20945725
  PAW double counting   =      3723.07553328    -3732.58813241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55347136
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261212 eV

  energy without entropy =      -94.64261212  energy(sigma->0) =      -94.64261212
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 319)  ---------------------------------------


    POTLOK:  cpu time    8.4194: real time    8.4725
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.8284: real time   17.9462
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8782: real time    0.8862
    --------------------------------------------
      LOOP:  cpu time   27.1291: real time   27.3079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2321754E-06  (-0.2605254E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47976782
  -exchange      EXHF   =        88.51651368
  -V(xc)+E(xc)   XCENC  =       114.20938522
  PAW double counting   =      3723.07533990    -3732.58793881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351629
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261189 eV

  energy without entropy =      -94.64261189  energy(sigma->0) =      -94.64261189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 320)  ---------------------------------------


    POTLOK:  cpu time    8.4204: real time    8.4682
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.8090: real time   17.9177
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8865: real time    0.8939
    --------------------------------------------
      LOOP:  cpu time   27.1171: real time   27.2809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1479125E-06  (-0.2231882E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984054
  -exchange      EXHF   =        88.51651589
  -V(xc)+E(xc)   XCENC  =       114.20944056
  PAW double counting   =      3723.07546188    -3732.58806092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350114
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261203 eV

  energy without entropy =      -94.64261203  energy(sigma->0) =      -94.64261203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 321)  ---------------------------------------


    POTLOK:  cpu time    8.4208: real time    8.4692
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.7430: real time   17.8662
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9118: real time    0.9172
    --------------------------------------------
      LOOP:  cpu time   27.0771: real time   27.2541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7393555E-07  (-0.2484461E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980358
  -exchange      EXHF   =        88.51651463
  -V(xc)+E(xc)   XCENC  =       114.20941755
  PAW double counting   =      3723.07538915    -3732.58798812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351383
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261196 eV

  energy without entropy =      -94.64261196  energy(sigma->0) =      -94.64261196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 322)  ---------------------------------------


    POTLOK:  cpu time    8.4138: real time    8.4698
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.7802: real time   17.8951
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8902: real time    0.8925
    --------------------------------------------
      LOOP:  cpu time   27.0864: real time   27.2595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9463292E-07  (-0.2600315E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47975190
  -exchange      EXHF   =        88.51651317
  -V(xc)+E(xc)   XCENC  =       114.20940204
  PAW double counting   =      3723.07531079    -3732.58790964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55354856
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261187 eV

  energy without entropy =      -94.64261187  energy(sigma->0) =      -94.64261187
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 323)  ---------------------------------------


    POTLOK:  cpu time    8.4170: real time    8.4733
    SETDIJ:  cpu time    0.1003: real time    0.1005
    TRIAL :  cpu time   17.7333: real time   17.8603
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8820: real time    0.8881
    --------------------------------------------
      LOOP:  cpu time   27.1331: real time   27.3227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1308790E-06  (-0.2227597E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982295
  -exchange      EXHF   =        88.51651532
  -V(xc)+E(xc)   XCENC  =       114.20941559
  PAW double counting   =      3723.07542721    -3732.58802617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349324
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261200 eV

  energy without entropy =      -94.64261200  energy(sigma->0) =      -94.64261200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 324)  ---------------------------------------


    POTLOK:  cpu time    8.4189: real time    8.4663
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   17.7838: real time   17.8937
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8787: real time    0.8864
    --------------------------------------------
      LOOP:  cpu time   27.0830: real time   27.2479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6404980E-07  (-0.2016167E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47985584
  -exchange      EXHF   =        88.51651634
  -V(xc)+E(xc)   XCENC  =       114.20945426
  PAW double counting   =      3723.07547627    -3732.58807529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350003
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261206 eV

  energy without entropy =      -94.64261206  energy(sigma->0) =      -94.64261206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 325)  ---------------------------------------


    POTLOK:  cpu time    8.4208: real time    8.4693
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.8026: real time   17.9115
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8824: real time    0.8901
    --------------------------------------------
      LOOP:  cpu time   27.1076: real time   27.2727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2928418E-06  (-0.2382709E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47970641
  -exchange      EXHF   =        88.51651177
  -V(xc)+E(xc)   XCENC  =       114.20937123
  PAW double counting   =      3723.07522565    -3732.58782440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55356184
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261177 eV

  energy without entropy =      -94.64261177  energy(sigma->0) =      -94.64261177
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 326)  ---------------------------------------


    POTLOK:  cpu time    8.4050: real time    8.4690
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.8535: real time   17.9668
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8823: real time    0.8901
    --------------------------------------------
      LOOP:  cpu time   27.1425: real time   27.3276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2747156E-06  (-0.2252960E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47985185
  -exchange      EXHF   =        88.51651619
  -V(xc)+E(xc)   XCENC  =       114.20944261
  PAW double counting   =      3723.07546227    -3732.58806133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349218
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261204 eV

  energy without entropy =      -94.64261204  energy(sigma->0) =      -94.64261204
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 327)  ---------------------------------------


    POTLOK:  cpu time    8.4194: real time    8.4693
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   17.7549: real time   17.8635
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8755: real time    0.8849
    --------------------------------------------
      LOOP:  cpu time   27.0531: real time   27.2209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9671385E-07  (-0.1858184E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979707
  -exchange      EXHF   =        88.51651452
  -V(xc)+E(xc)   XCENC  =       114.20940826
  PAW double counting   =      3723.07538077    -3732.58797972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351095
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261195 eV

  energy without entropy =      -94.64261195  energy(sigma->0) =      -94.64261195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 328)  ---------------------------------------


    POTLOK:  cpu time    8.4061: real time    8.4641
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   17.8896: real time   18.0043
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8787: real time    0.8863
    --------------------------------------------
      LOOP:  cpu time   27.1774: real time   27.3577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1995431E-07  (-0.2199416E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981223
  -exchange      EXHF   =        88.51651486
  -V(xc)+E(xc)   XCENC  =       114.20942082
  PAW double counting   =      3723.07539814    -3732.58799713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350867
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261197 eV

  energy without entropy =      -94.64261197  energy(sigma->0) =      -94.64261197
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 329)  ---------------------------------------


    POTLOK:  cpu time    8.4116: real time    8.4687
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   17.7948: real time   17.9028
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8798: real time    0.8821
    --------------------------------------------
      LOOP:  cpu time   27.0883: real time   27.2557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1733451E-07  (-0.2002678E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981747
  -exchange      EXHF   =        88.51651508
  -V(xc)+E(xc)   XCENC  =       114.20942724
  PAW double counting   =      3723.07541534    -3732.58801431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351010
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261198 eV

  energy without entropy =      -94.64261198  energy(sigma->0) =      -94.64261198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 330)  ---------------------------------------


    POTLOK:  cpu time    8.4146: real time    8.4702
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time   17.8782: real time   17.9964
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8824: real time    0.8887
    --------------------------------------------
      LOOP:  cpu time   27.1778: real time   27.3579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7086419E-07  (-0.2020560E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977730
  -exchange      EXHF   =        88.51651399
  -V(xc)+E(xc)   XCENC  =       114.20940890
  PAW double counting   =      3723.07534723    -3732.58794610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353088
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261191 eV

  energy without entropy =      -94.64261191  energy(sigma->0) =      -94.64261191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 331)  ---------------------------------------


    POTLOK:  cpu time    8.4171: real time    8.4660
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   17.7865: real time   17.8982
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8768: real time    0.8834
    --------------------------------------------
      LOOP:  cpu time   27.0838: real time   27.2510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1994658E-07  (-0.1986323E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979290
  -exchange      EXHF   =        88.51651435
  -V(xc)+E(xc)   XCENC  =       114.20940923
  PAW double counting   =      3723.07536713    -3732.58796607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351590
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261193 eV

  energy without entropy =      -94.64261193  energy(sigma->0) =      -94.64261193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 332)  ---------------------------------------


    POTLOK:  cpu time    8.4205: real time    8.4707
    SETDIJ:  cpu time    0.0008: real time    0.0034
    TRIAL :  cpu time   17.7626: real time   17.8863
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9100: real time    0.9176
    --------------------------------------------
      LOOP:  cpu time   27.0963: real time   27.2804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1033955E-06  (-0.1971177E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984740
  -exchange      EXHF   =        88.51651604
  -V(xc)+E(xc)   XCENC  =       114.20943431
  PAW double counting   =      3723.07545539    -3732.58805445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348816
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261204 eV

  energy without entropy =      -94.64261204  energy(sigma->0) =      -94.64261204
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 333)  ---------------------------------------


    POTLOK:  cpu time    8.4186: real time    8.4711
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7764: real time   17.8918
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8791: real time    0.8880
    --------------------------------------------
      LOOP:  cpu time   27.0754: real time   27.2523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1148246E-06  (-0.1915392E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978398
  -exchange      EXHF   =        88.51651411
  -V(xc)+E(xc)   XCENC  =       114.20941827
  PAW double counting   =      3723.07535639    -3732.58795529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353366
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261192 eV

  energy without entropy =      -94.64261192  energy(sigma->0) =      -94.64261192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 334)  ---------------------------------------


    POTLOK:  cpu time    8.4219: real time    8.4744
    SETDIJ:  cpu time    0.0364: real time    0.0365
    TRIAL :  cpu time   17.7674: real time   17.8839
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8775: real time    0.8834
    --------------------------------------------
      LOOP:  cpu time   27.1036: real time   27.2785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3539344E-07  (-0.1949308E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47976694
  -exchange      EXHF   =        88.51651361
  -V(xc)+E(xc)   XCENC  =       114.20939519
  PAW double counting   =      3723.07532965    -3732.58792851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352713
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261189 eV

  energy without entropy =      -94.64261189  energy(sigma->0) =      -94.64261189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 335)  ---------------------------------------


    POTLOK:  cpu time    8.4222: real time    8.4712
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7919: real time   17.9034
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8820: real time    0.8877
    --------------------------------------------
      LOOP:  cpu time   27.0971: real time   27.2634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1441008E-06  (-0.1627049E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984729
  -exchange      EXHF   =        88.51651601
  -V(xc)+E(xc)   XCENC  =       114.20942996
  PAW double counting   =      3723.07546048    -3732.58805954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348389
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261203 eV

  energy without entropy =      -94.64261203  energy(sigma->0) =      -94.64261203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 336)  ---------------------------------------


    POTLOK:  cpu time    8.4154: real time    8.4724
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7709: real time   17.8779
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8806: real time    0.8871
    --------------------------------------------
      LOOP:  cpu time   27.0680: real time   27.2384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1711578E-07  (-0.2015648E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47983489
  -exchange      EXHF   =        88.51651553
  -V(xc)+E(xc)   XCENC  =       114.20942943
  PAW double counting   =      3723.07543981    -3732.58803883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349529
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261201 eV

  energy without entropy =      -94.64261201  energy(sigma->0) =      -94.64261201
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 337)  ---------------------------------------


    POTLOK:  cpu time    8.4056: real time    8.4684
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.8002: real time   17.9054
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8796: real time    0.8874
    --------------------------------------------
      LOOP:  cpu time   27.0865: real time   27.2623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1050594E-06  (-0.2167626E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977491
  -exchange      EXHF   =        88.51651376
  -V(xc)+E(xc)   XCENC  =       114.20939626
  PAW double counting   =      3723.07534760    -3732.58794645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352040
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261191 eV

  energy without entropy =      -94.64261191  energy(sigma->0) =      -94.64261191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 338)  ---------------------------------------


    POTLOK:  cpu time    8.4216: real time    8.4716
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.7813: real time   17.8875
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8773: real time    0.8840
    --------------------------------------------
      LOOP:  cpu time   27.0816: real time   27.2444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1356884E-06  (-0.2266601E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984783
  -exchange      EXHF   =        88.51651599
  -V(xc)+E(xc)   XCENC  =       114.20944556
  PAW double counting   =      3723.07546344    -3732.58806244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349900
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261204 eV

  energy without entropy =      -94.64261204  energy(sigma->0) =      -94.64261204
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 339)  ---------------------------------------


    POTLOK:  cpu time    8.4088: real time    8.4687
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.8174: real time   17.9269
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8795: real time    0.8861
    --------------------------------------------
      LOOP:  cpu time   27.1067: real time   27.2827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1834214E-06  (-0.2699470E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47974956
  -exchange      EXHF   =        88.51651314
  -V(xc)+E(xc)   XCENC  =       114.20939534
  PAW double counting   =      3723.07530429    -3732.58790314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55354416
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261186 eV

  energy without entropy =      -94.64261186  energy(sigma->0) =      -94.64261186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 340)  ---------------------------------------


    POTLOK:  cpu time    8.4116: real time    8.4680
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7881: real time   17.8926
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8844: real time    0.8903
    --------------------------------------------
      LOOP:  cpu time   27.0852: real time   27.2519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141216E-06  (-0.2312237E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981404
  -exchange      EXHF   =        88.51651506
  -V(xc)+E(xc)   XCENC  =       114.20942926
  PAW double counting   =      3723.07539849    -3732.58799745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351552
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261197 eV

  energy without entropy =      -94.64261197  energy(sigma->0) =      -94.64261197
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 341)  ---------------------------------------


    POTLOK:  cpu time    8.4191: real time    8.4712
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.8339: real time   17.9486
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8800: real time    0.8881
    --------------------------------------------
      LOOP:  cpu time   27.1341: real time   27.3089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5956190E-07  (-0.2100935E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978014
  -exchange      EXHF   =        88.51651407
  -V(xc)+E(xc)   XCENC  =       114.20940193
  PAW double counting   =      3723.07535309    -3732.58795194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352115
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261191 eV

  energy without entropy =      -94.64261191  energy(sigma->0) =      -94.64261191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 342)  ---------------------------------------


    POTLOK:  cpu time    8.4242: real time    8.4716
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7776: real time   17.8879
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8734: real time    0.8801
    --------------------------------------------
      LOOP:  cpu time   27.0762: real time   27.2406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1184890E-06  (-0.1680093E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984638
  -exchange      EXHF   =        88.51651593
  -V(xc)+E(xc)   XCENC  =       114.20943997
  PAW double counting   =      3723.07545250    -3732.58805150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349480
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261203 eV

  energy without entropy =      -94.64261203  energy(sigma->0) =      -94.64261203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 343)  ---------------------------------------


    POTLOK:  cpu time    8.4191: real time    8.4688
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.7758: real time   17.8967
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.9089: real time    0.9153
    --------------------------------------------
      LOOP:  cpu time   27.1086: real time   27.2857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1370831E-06  (-0.1592691E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977462
  -exchange      EXHF   =        88.51651385
  -V(xc)+E(xc)   XCENC  =       114.20941251
  PAW double counting   =      3723.07534573    -3732.58794460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353700
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261190 eV

  energy without entropy =      -94.64261190  energy(sigma->0) =      -94.64261190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 344)  ---------------------------------------


    POTLOK:  cpu time    8.4176: real time    8.4737
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7799: real time   17.8896
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8819: real time    0.8844
    --------------------------------------------
      LOOP:  cpu time   27.0816: real time   27.2498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2032721E-09  (-0.1947552E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977284
  -exchange      EXHF   =        88.51651376
  -V(xc)+E(xc)   XCENC  =       114.20941357
  PAW double counting   =      3723.07533512    -3732.58793397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353977
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261190 eV

  energy without entropy =      -94.64261190  energy(sigma->0) =      -94.64261190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 345)  ---------------------------------------


    POTLOK:  cpu time    8.4169: real time    8.4716
    SETDIJ:  cpu time    0.0796: real time    0.0798
    TRIAL :  cpu time   17.7352: real time   17.8491
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8775: real time    0.8848
    --------------------------------------------
      LOOP:  cpu time   27.1099: real time   27.2860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3544483E-07  (-0.1883698E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979223
  -exchange      EXHF   =        88.51651435
  -V(xc)+E(xc)   XCENC  =       114.20941922
  PAW double counting   =      3723.07536522    -3732.58796415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352657
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261193 eV

  energy without entropy =      -94.64261193  energy(sigma->0) =      -94.64261193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 346)  ---------------------------------------


    POTLOK:  cpu time    8.4195: real time    8.4704
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   17.7581: real time   17.8725
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8804: real time    0.8857
    --------------------------------------------
      LOOP:  cpu time   27.0599: real time   27.2305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1642866E-07  (-0.2100527E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980169
  -exchange      EXHF   =        88.51651465
  -V(xc)+E(xc)   XCENC  =       114.20942593
  PAW double counting   =      3723.07538023    -3732.58797916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352415
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261195 eV

  energy without entropy =      -94.64261195  energy(sigma->0) =      -94.64261195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 347)  ---------------------------------------


    POTLOK:  cpu time    8.4222: real time    8.4701
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7923: real time   17.8994
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8783: real time    0.8859
    --------------------------------------------
      LOOP:  cpu time   27.0939: real time   27.2564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4676303E-07  (-0.1751145E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977283
  -exchange      EXHF   =        88.51651379
  -V(xc)+E(xc)   XCENC  =       114.20940771
  PAW double counting   =      3723.07533212    -3732.58793099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353394
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261190 eV

  energy without entropy =      -94.64261190  energy(sigma->0) =      -94.64261190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 348)  ---------------------------------------


    POTLOK:  cpu time    8.4124: real time    8.4726
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.8110: real time   17.9245
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8820: real time    0.8842
    --------------------------------------------
      LOOP:  cpu time   27.1080: real time   27.2839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6195614E-07  (-0.1778270E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981023
  -exchange      EXHF   =        88.51651488
  -V(xc)+E(xc)   XCENC  =       114.20941660
  PAW double counting   =      3723.07539006    -3732.58798906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350646
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261196 eV

  energy without entropy =      -94.64261196  energy(sigma->0) =      -94.64261196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 349)  ---------------------------------------


    POTLOK:  cpu time    8.4144: real time    8.4719
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   17.6682: real time   17.7787
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8778: real time    0.8859
    --------------------------------------------
      LOOP:  cpu time   26.9628: real time   27.1387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2769821E-07  (-0.1944369E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982272
  -exchange      EXHF   =        88.51651527
  -V(xc)+E(xc)   XCENC  =       114.20943161
  PAW double counting   =      3723.07541286    -3732.58801188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350937
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261199 eV

  energy without entropy =      -94.64261199  energy(sigma->0) =      -94.64261199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 350)  ---------------------------------------


    POTLOK:  cpu time    8.4110: real time    8.4704
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.6526: real time   17.7613
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8785: real time    0.8851
    --------------------------------------------
      LOOP:  cpu time   26.9432: real time   27.1179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7580638E-07  (-0.2269092E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977980
  -exchange      EXHF   =        88.51651395
  -V(xc)+E(xc)   XCENC  =       114.20940334
  PAW double counting   =      3723.07534903    -3732.58794792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352275
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261191 eV

  energy without entropy =      -94.64261191  energy(sigma->0) =      -94.64261191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 351)  ---------------------------------------


    POTLOK:  cpu time    8.4225: real time    8.4710
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.6606: real time   17.7744
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8815: real time    0.8876
    --------------------------------------------
      LOOP:  cpu time   26.9657: real time   27.1341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7681138E-07  (-0.1816834E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982482
  -exchange      EXHF   =        88.51651540
  -V(xc)+E(xc)   XCENC  =       114.20942618
  PAW double counting   =      3723.07542210    -3732.58802107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350202
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261199 eV

  energy without entropy =      -94.64261199  energy(sigma->0) =      -94.64261199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 352)  ---------------------------------------


    POTLOK:  cpu time    8.4215: real time    8.4714
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.6857: real time   17.8062
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8786: real time    0.8861
    --------------------------------------------
      LOOP:  cpu time   26.9875: real time   27.1654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3196374E-07  (-0.1736714E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980568
  -exchange      EXHF   =        88.51651471
  -V(xc)+E(xc)   XCENC  =       114.20941678
  PAW double counting   =      3723.07538536    -3732.58798432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351105
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261196 eV

  energy without entropy =      -94.64261196  energy(sigma->0) =      -94.64261196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 353)  ---------------------------------------


    POTLOK:  cpu time    8.4185: real time    8.4687
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.7383: real time   17.8481
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8808: real time    0.8862
    --------------------------------------------
      LOOP:  cpu time   27.0395: real time   27.2051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2328989E-07  (-0.1858955E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979632
  -exchange      EXHF   =        88.51651436
  -V(xc)+E(xc)   XCENC  =       114.20942138
  PAW double counting   =      3723.07536909    -3732.58796808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352461
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261194 eV

  energy without entropy =      -94.64261194  energy(sigma->0) =      -94.64261194
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 354)  ---------------------------------------


    POTLOK:  cpu time    8.4274: real time    8.4789
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.6498: real time   17.7638
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8771: real time    0.8847
    --------------------------------------------
      LOOP:  cpu time   26.9561: real time   27.1293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1514309E-09  (-0.1645062E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979564
  -exchange      EXHF   =        88.51651452
  -V(xc)+E(xc)   XCENC  =       114.20940653
  PAW double counting   =      3723.07537278    -3732.58797168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351068
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261194 eV

  energy without entropy =      -94.64261194  energy(sigma->0) =      -94.64261194
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 355)  ---------------------------------------


    POTLOK:  cpu time    8.4448: real time    8.4972
    SETDIJ:  cpu time    0.0018: real time    0.0019
    TRIAL :  cpu time   17.6644: real time   17.7735
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8798: real time    0.8893
    --------------------------------------------
      LOOP:  cpu time   26.9924: real time   27.1634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4910635E-07  (-0.1627564E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982539
  -exchange      EXHF   =        88.51651532
  -V(xc)+E(xc)   XCENC  =       114.20944661
  PAW double counting   =      3723.07542190    -3732.58802088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352178
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261199 eV

  energy without entropy =      -94.64261199  energy(sigma->0) =      -94.64261199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 356)  ---------------------------------------


    POTLOK:  cpu time    8.4280: real time    8.4806
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.5880: real time   17.7018
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8759: real time    0.8840
    --------------------------------------------
      LOOP:  cpu time   26.8931: real time   27.0676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1691728E-06  (-0.1991366E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47973217
  -exchange      EXHF   =        88.51651248
  -V(xc)+E(xc)   XCENC  =       114.20937238
  PAW double counting   =      3723.07527383    -3732.58787264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353794
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261182 eV

  energy without entropy =      -94.64261182  energy(sigma->0) =      -94.64261182
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 357)  ---------------------------------------


    POTLOK:  cpu time    8.4189: real time    8.4694
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.6703: real time   17.7821
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8818: real time    0.8885
    --------------------------------------------
      LOOP:  cpu time   26.9722: real time   27.1412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2383026E-06  (-0.2216250E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47986225
  -exchange      EXHF   =        88.51651655
  -V(xc)+E(xc)   XCENC  =       114.20946446
  PAW double counting   =      3723.07547595    -3732.58807508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350392
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261205 eV

  energy without entropy =      -94.64261205  energy(sigma->0) =      -94.64261205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 358)  ---------------------------------------


    POTLOK:  cpu time    8.4211: real time    8.4707
    SETDIJ:  cpu time    0.0015: real time    0.0015
    TRIAL :  cpu time   17.6050: real time   17.7183
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8789: real time    0.8873
    --------------------------------------------
      LOOP:  cpu time   26.9068: real time   27.0782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2334436E-06  (-0.2148862E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47973356
  -exchange      EXHF   =        88.51651262
  -V(xc)+E(xc)   XCENC  =       114.20936721
  PAW double counting   =      3723.07527693    -3732.58787574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353151
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261182 eV

  energy without entropy =      -94.64261182  energy(sigma->0) =      -94.64261182
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 359)  ---------------------------------------


    POTLOK:  cpu time    8.4135: real time    8.4679
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   17.6307: real time   17.7842
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8804: real time    0.8870
    --------------------------------------------
      LOOP:  cpu time   26.9268: real time   27.1412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2389670E-06  (-0.1839759E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47986780
  -exchange      EXHF   =        88.51651667
  -V(xc)+E(xc)   XCENC  =       114.20945094
  PAW double counting   =      3723.07549168    -3732.58809078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55348500
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261206 eV

  energy without entropy =      -94.64261206  energy(sigma->0) =      -94.64261206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 360)  ---------------------------------------


    POTLOK:  cpu time    8.4206: real time    8.4691
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.6510: real time   17.7633
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8773: real time    0.8844
    --------------------------------------------
      LOOP:  cpu time   26.9534: real time   27.1212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1099711E-06  (-0.1770854E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980514
  -exchange      EXHF   =        88.51651472
  -V(xc)+E(xc)   XCENC  =       114.20942131
  PAW double counting   =      3723.07539600    -3732.58799492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351616
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261195 eV

  energy without entropy =      -94.64261195  energy(sigma->0) =      -94.64261195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 361)  ---------------------------------------


    POTLOK:  cpu time    8.4046: real time    8.4734
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7652: real time   17.9352
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8816: real time    0.8868
    --------------------------------------------
      LOOP:  cpu time   27.0531: real time   27.2969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8698498E-07  (-0.1704313E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47975322
  -exchange      EXHF   =        88.51651317
  -V(xc)+E(xc)   XCENC  =       114.20939943
  PAW double counting   =      3723.07530704    -3732.58790588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55354464
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261186 eV

  energy without entropy =      -94.64261186  energy(sigma->0) =      -94.64261186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 362)  ---------------------------------------


    POTLOK:  cpu time    8.4167: real time    8.4689
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.6894: real time   17.8024
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8784: real time    0.8807
    --------------------------------------------
      LOOP:  cpu time   26.9859: real time   27.1534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9766927E-07  (-0.1827009E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981059
  -exchange      EXHF   =        88.51651488
  -V(xc)+E(xc)   XCENC  =       114.20942790
  PAW double counting   =      3723.07539452    -3732.58799353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351737
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261196 eV

  energy without entropy =      -94.64261196  energy(sigma->0) =      -94.64261196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 363)  ---------------------------------------


    POTLOK:  cpu time    8.4146: real time    8.4732
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.6750: real time   17.7953
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8792: real time    0.8874
    --------------------------------------------
      LOOP:  cpu time   26.9702: real time   27.1573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1001990E-07  (-0.1682845E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980418
  -exchange      EXHF   =        88.51651474
  -V(xc)+E(xc)   XCENC  =       114.20942568
  PAW double counting   =      3723.07537936    -3732.58797835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352143
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261195 eV

  energy without entropy =      -94.64261195  energy(sigma->0) =      -94.64261195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 364)  ---------------------------------------


    POTLOK:  cpu time    8.4222: real time    8.4696
    SETDIJ:  cpu time    0.0019: real time    0.0020
    TRIAL :  cpu time   17.6353: real time   17.7464
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8774: real time    0.8834
    --------------------------------------------
      LOOP:  cpu time   26.9372: real time   27.1017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5929269E-07  (-0.1982228E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977101
  -exchange      EXHF   =        88.51651362
  -V(xc)+E(xc)   XCENC  =       114.20939906
  PAW double counting   =      3723.07532837    -3732.58792722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352694
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261189 eV

  energy without entropy =      -94.64261189  energy(sigma->0) =      -94.64261189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 365)  ---------------------------------------


    POTLOK:  cpu time    8.4234: real time    8.4705
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.6546: real time   17.7741
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8781: real time    0.8845
    --------------------------------------------
      LOOP:  cpu time   26.9580: real time   27.1310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065159E-06  (-0.1892547E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982549
  -exchange      EXHF   =        88.51651531
  -V(xc)+E(xc)   XCENC  =       114.20942699
  PAW double counting   =      3723.07541712    -3732.58801609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350207
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261200 eV

  energy without entropy =      -94.64261200  energy(sigma->0) =      -94.64261200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 366)  ---------------------------------------


    POTLOK:  cpu time    8.4171: real time    8.4678
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   17.6533: real time   17.7596
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8798: real time    0.8876
    --------------------------------------------
      LOOP:  cpu time   26.9533: real time   27.1180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3353762E-07  (-0.1866778E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980954
  -exchange      EXHF   =        88.51651496
  -V(xc)+E(xc)   XCENC  =       114.20942486
  PAW double counting   =      3723.07539348    -3732.58799244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351553
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261196 eV

  energy without entropy =      -94.64261196  energy(sigma->0) =      -94.64261196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 367)  ---------------------------------------


    POTLOK:  cpu time    8.4213: real time    8.4698
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   17.6583: real time   17.7768
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8848: real time    0.8900
    --------------------------------------------
      LOOP:  cpu time   26.9673: real time   27.1395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5282709E-07  (-0.1887733E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978151
  -exchange      EXHF   =        88.51651404
  -V(xc)+E(xc)   XCENC  =       114.20939078
  PAW double counting   =      3723.07534653    -3732.58794544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350854
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261191 eV

  energy without entropy =      -94.64261191  energy(sigma->0) =      -94.64261191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 368)  ---------------------------------------


    POTLOK:  cpu time    8.4591: real time    8.5150
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time   17.6357: real time   17.7493
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8883: real time    0.8958
    --------------------------------------------
      LOOP:  cpu time   26.9863: real time   27.1635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1534249E-06  (-0.1691312E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47986694
  -exchange      EXHF   =        88.51651664
  -V(xc)+E(xc)   XCENC  =       114.20945809
  PAW double counting   =      3723.07548795    -3732.58808705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55349298
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261206 eV

  energy without entropy =      -94.64261206  energy(sigma->0) =      -94.64261206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 369)  ---------------------------------------


    POTLOK:  cpu time    8.4138: real time    8.4681
    SETDIJ:  cpu time    0.0009: real time    0.0009
    TRIAL :  cpu time   17.6862: real time   17.7916
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8853: real time    0.8875
    --------------------------------------------
      LOOP:  cpu time   26.9865: real time   27.1484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2048027E-06  (-0.1731273E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47975058
  -exchange      EXHF   =        88.51651311
  -V(xc)+E(xc)   XCENC  =       114.20940694
  PAW double counting   =      3723.07530545    -3732.58790426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55355476
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261186 eV

  energy without entropy =      -94.64261186  energy(sigma->0) =      -94.64261186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 370)  ---------------------------------------


    POTLOK:  cpu time    8.4066: real time    8.4724
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   17.7611: real time   17.8724
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8759: real time    0.8840
    --------------------------------------------
      LOOP:  cpu time   27.0475: real time   27.2325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4857611E-08  (-0.1872034E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47975119
  -exchange      EXHF   =        88.51651309
  -V(xc)+E(xc)   XCENC  =       114.20939484
  PAW double counting   =      3723.07529824    -3732.58789708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55354199
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261186 eV

  energy without entropy =      -94.64261186  energy(sigma->0) =      -94.64261186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 371)  ---------------------------------------


    POTLOK:  cpu time    8.4215: real time    8.4686
    SETDIJ:  cpu time    0.0011: real time    0.0011
    TRIAL :  cpu time   17.6941: real time   17.8020
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8790: real time    0.8848
    --------------------------------------------
      LOOP:  cpu time   26.9961: real time   27.1568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1576764E-06  (-0.1441349E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984260
  -exchange      EXHF   =        88.51651589
  -V(xc)+E(xc)   XCENC  =       114.20944296
  PAW double counting   =      3723.07544332    -3732.58804242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350141
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261201 eV

  energy without entropy =      -94.64261201  energy(sigma->0) =      -94.64261201
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 372)  ---------------------------------------


    POTLOK:  cpu time    8.4175: real time    8.4665
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.6829: real time   17.7955
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8793: real time    0.8865
    --------------------------------------------
      LOOP:  cpu time   26.9807: real time   27.1495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1025369E-06  (-0.1417414E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978040
  -exchange      EXHF   =        88.51651392
  -V(xc)+E(xc)   XCENC  =       114.20941251
  PAW double counting   =      3723.07534559    -3732.58794448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353129
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261191 eV

  energy without entropy =      -94.64261191  energy(sigma->0) =      -94.64261191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 373)  ---------------------------------------


    POTLOK:  cpu time    8.4226: real time    8.4704
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   17.6965: real time   17.8037
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8767: real time    0.8833
    --------------------------------------------
      LOOP:  cpu time   27.0016: real time   27.1633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9338692E-08  (-0.1322247E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978170
  -exchange      EXHF   =        88.51651403
  -V(xc)+E(xc)   XCENC  =       114.20940814
  PAW double counting   =      3723.07534610    -3732.58794500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352571
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261190 eV

  energy without entropy =      -94.64261190  energy(sigma->0) =      -94.64261190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 374)  ---------------------------------------


    POTLOK:  cpu time    8.4167: real time    8.4708
    SETDIJ:  cpu time    0.0430: real time    0.0431
    TRIAL :  cpu time   17.7257: real time   17.8374
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8783: real time    0.8834
    --------------------------------------------
      LOOP:  cpu time   27.0641: real time   27.2351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6485243E-07  (-0.1526147E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982083
  -exchange      EXHF   =        88.51651520
  -V(xc)+E(xc)   XCENC  =       114.20942813
  PAW double counting   =      3723.07540810    -3732.58800710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350770
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261197 eV

  energy without entropy =      -94.64261197  energy(sigma->0) =      -94.64261197
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 375)  ---------------------------------------


    POTLOK:  cpu time    8.4206: real time    8.4720
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   17.6639: real time   17.7722
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8853: real time    0.8911
    --------------------------------------------
      LOOP:  cpu time   26.9724: real time   27.1379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3918240E-07  (-0.1724194E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979407
  -exchange      EXHF   =        88.51651446
  -V(xc)+E(xc)   XCENC  =       114.20941274
  PAW double counting   =      3723.07536253    -3732.58796147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351836
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261193 eV

  energy without entropy =      -94.64261193  energy(sigma->0) =      -94.64261193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 376)  ---------------------------------------


    POTLOK:  cpu time    8.4189: real time    8.4714
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   17.6551: real time   17.7736
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8772: real time    0.8850
    --------------------------------------------
      LOOP:  cpu time   26.9552: real time   27.1339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2568640E-07  (-0.1660564E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980291
  -exchange      EXHF   =        88.51651465
  -V(xc)+E(xc)   XCENC  =       114.20941289
  PAW double counting   =      3723.07538070    -3732.58797964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350988
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261195 eV

  energy without entropy =      -94.64261195  energy(sigma->0) =      -94.64261195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 377)  ---------------------------------------


    POTLOK:  cpu time    8.4225: real time    8.4712
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   17.7016: real time   17.8073
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8809: real time    0.8892
    --------------------------------------------
      LOOP:  cpu time   27.0068: real time   27.1696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4285948E-07  (-0.1507089E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982899
  -exchange      EXHF   =        88.51651547
  -V(xc)+E(xc)   XCENC  =       114.20943242
  PAW double counting   =      3723.07542706    -3732.58802610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350409
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261200 eV

  energy without entropy =      -94.64261200  energy(sigma->0) =      -94.64261200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 378)  ---------------------------------------


    POTLOK:  cpu time    8.4297: real time    8.4757
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   17.6259: real time   17.7383
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8701: real time    0.8859
    --------------------------------------------
      LOOP:  cpu time   26.9277: real time   27.1018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6604250E-07  (-0.1156231E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978834
  -exchange      EXHF   =        88.51651418
  -V(xc)+E(xc)   XCENC  =       114.20941457
  PAW double counting   =      3723.07536456    -3732.58796345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352569
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261193 eV

  energy without entropy =      -94.64261193  energy(sigma->0) =      -94.64261193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 379)  ---------------------------------------


    POTLOK:  cpu time    8.4197: real time    8.4695
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.6939: real time   17.8027
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8822: real time    0.8880
    --------------------------------------------
      LOOP:  cpu time   26.9985: real time   27.1629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4391495E-08  (-0.1159549E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978851
  -exchange      EXHF   =        88.51651419
  -V(xc)+E(xc)   XCENC  =       114.20940919
  PAW double counting   =      3723.07536381    -3732.58796273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352010
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261192 eV

  energy without entropy =      -94.64261192  energy(sigma->0) =      -94.64261192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 380)  ---------------------------------------


    POTLOK:  cpu time    8.4173: real time    8.4739
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.7219: real time   17.8251
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8844: real time    0.8908
    --------------------------------------------
      LOOP:  cpu time   27.0246: real time   27.1908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5197126E-07  (-0.1302395E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47981619
  -exchange      EXHF   =        88.51651511
  -V(xc)+E(xc)   XCENC  =       114.20943644
  PAW double counting   =      3723.07540682    -3732.58800576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352063
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261198 eV

  energy without entropy =      -94.64261198  energy(sigma->0) =      -94.64261198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 381)  ---------------------------------------


    POTLOK:  cpu time    8.4162: real time    8.4724
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.6455: real time   17.7758
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8795: real time    0.8859
    --------------------------------------------
      LOOP:  cpu time   26.9424: real time   27.1354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8711459E-07  (-0.1213603E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47976934
  -exchange      EXHF   =        88.51651361
  -V(xc)+E(xc)   XCENC  =       114.20939265
  PAW double counting   =      3723.07533102    -3732.58792990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352217
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261189 eV

  energy without entropy =      -94.64261189  energy(sigma->0) =      -94.64261189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 382)  ---------------------------------------


    POTLOK:  cpu time    8.4151: real time    8.4686
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   17.6495: real time   17.7600
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8832: real time    0.8855
    --------------------------------------------
      LOOP:  cpu time   26.9505: real time   27.1168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1048215E-06  (-0.1327724E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47983436
  -exchange      EXHF   =        88.51651556
  -V(xc)+E(xc)   XCENC  =       114.20943659
  PAW double counting   =      3723.07543157    -3732.58803061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350298
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261199 eV

  energy without entropy =      -94.64261199  energy(sigma->0) =      -94.64261199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 383)  ---------------------------------------


    POTLOK:  cpu time    8.4155: real time    8.4733
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   17.6425: real time   17.8297
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8729: real time    0.8807
    --------------------------------------------
      LOOP:  cpu time   26.9333: real time   27.1860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5511220E-07  (-0.1238260E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979854
  -exchange      EXHF   =        88.51651458
  -V(xc)+E(xc)   XCENC  =       114.20941326
  PAW double counting   =      3723.07537907    -3732.58797799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351455
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261194 eV

  energy without entropy =      -94.64261194  energy(sigma->0) =      -94.64261194
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 384)  ---------------------------------------


    POTLOK:  cpu time    8.4164: real time    8.4668
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.6080: real time   17.7183
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8784: real time    0.8843
    --------------------------------------------
      LOOP:  cpu time   26.9039: real time   27.0705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7120434E-08  (-0.1219713E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979703
  -exchange      EXHF   =        88.51651439
  -V(xc)+E(xc)   XCENC  =       114.20942591
  PAW double counting   =      3723.07537398    -3732.58797292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352851
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261195 eV

  energy without entropy =      -94.64261195  energy(sigma->0) =      -94.64261195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 385)  ---------------------------------------


    POTLOK:  cpu time    8.4191: real time    8.4656
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.6203: real time   17.7954
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8790: real time    0.8850
    --------------------------------------------
      LOOP:  cpu time   26.9197: real time   27.1474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4295498E-07  (-0.1023318E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977165
  -exchange      EXHF   =        88.51651365
  -V(xc)+E(xc)   XCENC  =       114.20940110
  PAW double counting   =      3723.07533504    -3732.58793387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352841
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261190 eV

  energy without entropy =      -94.64261190  energy(sigma->0) =      -94.64261190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 386)  ---------------------------------------


    POTLOK:  cpu time    8.4173: real time    8.4664
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   17.7314: real time   17.8414
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8793: real time    0.8865
    --------------------------------------------
      LOOP:  cpu time   27.0306: real time   27.1970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6786786E-07  (-0.1146377E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982071
  -exchange      EXHF   =        88.51651516
  -V(xc)+E(xc)   XCENC  =       114.20944018
  PAW double counting   =      3723.07540603    -3732.58800504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351983
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261197 eV

  energy without entropy =      -94.64261197  energy(sigma->0) =      -94.64261197
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 387)  ---------------------------------------


    POTLOK:  cpu time    8.4160: real time    8.4710
    SETDIJ:  cpu time    0.0576: real time    0.0578
    TRIAL :  cpu time   17.7116: real time   17.8224
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8775: real time    0.8835
    --------------------------------------------
      LOOP:  cpu time   27.0631: real time   27.2351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7182007E-07  (-0.1243648E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977778
  -exchange      EXHF   =        88.51651385
  -V(xc)+E(xc)   XCENC  =       114.20940193
  PAW double counting   =      3723.07533996    -3732.58793884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352326
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261190 eV

  energy without entropy =      -94.64261190  energy(sigma->0) =      -94.64261190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 388)  ---------------------------------------


    POTLOK:  cpu time    8.3579: real time    8.4663
    SETDIJ:  cpu time    0.0010: real time    0.0011
    TRIAL :  cpu time   17.7266: real time   17.8307
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8801: real time    0.8885
    --------------------------------------------
      LOOP:  cpu time   26.9677: real time   27.1885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3939249E-07  (-0.1248595E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47980209
  -exchange      EXHF   =        88.51651468
  -V(xc)+E(xc)   XCENC  =       114.20942627
  PAW double counting   =      3723.07537637    -3732.58797531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352409
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261194 eV

  energy without entropy =      -94.64261194  energy(sigma->0) =      -94.64261194
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 389)  ---------------------------------------


    POTLOK:  cpu time    8.4218: real time    8.4743
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   17.7538: real time   17.8622
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8727: real time    0.8792
    --------------------------------------------
      LOOP:  cpu time   27.0508: real time   27.2181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2009574E-07  (-0.1188747E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978896
  -exchange      EXHF   =        88.51651422
  -V(xc)+E(xc)   XCENC  =       114.20941577
  PAW double counting   =      3723.07535463    -3732.58795356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352626
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261192 eV

  energy without entropy =      -94.64261192  energy(sigma->0) =      -94.64261192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 390)  ---------------------------------------


    POTLOK:  cpu time    8.3991: real time    8.4600
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.6800: real time   17.8510
    CORREC:  cpu time    0.0000: real time    0.0000
    CHARGE:  cpu time    0.8808: real time    0.8885
    --------------------------------------------
      LOOP:  cpu time   26.9610: real time   27.2005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1296030E-09  (-0.1119112E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979431
  -exchange      EXHF   =        88.51651441
  -V(xc)+E(xc)   XCENC  =       114.20942007
  PAW double counting   =      3723.07535876    -3732.58795772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352538
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261192 eV

  energy without entropy =      -94.64261192  energy(sigma->0) =      -94.64261192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 391)  ---------------------------------------


    POTLOK:  cpu time    8.4188: real time    8.4674
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   17.6458: real time   17.7578
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8829: real time    0.8888
    --------------------------------------------
      LOOP:  cpu time   26.9507: real time   27.1173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5017228E-08  (-0.1200426E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979051
  -exchange      EXHF   =        88.51651425
  -V(xc)+E(xc)   XCENC  =       114.20941663
  PAW double counting   =      3723.07535485    -3732.58795375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352561
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261191 eV

  energy without entropy =      -94.64261191  energy(sigma->0) =      -94.64261191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 392)  ---------------------------------------


    POTLOK:  cpu time    8.4032: real time    8.4694
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.6385: real time   17.8124
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8841: real time    0.8902
    --------------------------------------------
      LOOP:  cpu time   26.9269: real time   27.1731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065246E-07  (-0.1300357E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47979363
  -exchange      EXHF   =        88.51651440
  -V(xc)+E(xc)   XCENC  =       114.20942490
  PAW double counting   =      3723.07536485    -3732.58796376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353092
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261192 eV

  energy without entropy =      -94.64261192  energy(sigma->0) =      -94.64261192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 393)  ---------------------------------------


    POTLOK:  cpu time    8.4142: real time    8.4671
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.6435: real time   17.7508
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8818: real time    0.8894
    --------------------------------------------
      LOOP:  cpu time   26.9405: real time   27.1084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2833985E-07  (-0.1326668E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977500
  -exchange      EXHF   =        88.51651377
  -V(xc)+E(xc)   XCENC  =       114.20940150
  PAW double counting   =      3723.07533486    -3732.58793373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352554
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261190 eV

  energy without entropy =      -94.64261190  energy(sigma->0) =      -94.64261190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 394)  ---------------------------------------


    POTLOK:  cpu time    8.4182: real time    8.4716
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time   17.5802: real time   17.7539
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8783: real time    0.8805
    --------------------------------------------
      LOOP:  cpu time   26.8786: real time   27.1079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7594144E-07  (-0.1141341E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47982148
  -exchange      EXHF   =        88.51651524
  -V(xc)+E(xc)   XCENC  =       114.20944290
  PAW double counting   =      3723.07540491    -3732.58800390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352188
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261197 eV

  energy without entropy =      -94.64261197  energy(sigma->0) =      -94.64261197
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 395)  ---------------------------------------


    POTLOK:  cpu time    8.4121: real time    8.4684
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   17.6507: real time   17.7598
    CORREC:  cpu time    0.0001: real time    0.0000
    CHARGE:  cpu time    0.8740: real time    0.8836
    --------------------------------------------
      LOOP:  cpu time   26.9392: real time   27.1141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8927509E-07  (-0.1110999E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47976704
  -exchange      EXHF   =        88.51651356
  -V(xc)+E(xc)   XCENC  =       114.20938555
  PAW double counting   =      3723.07531900    -3732.58791787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55351732
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261188 eV

  energy without entropy =      -94.64261188  energy(sigma->0) =      -94.64261188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 396)  ---------------------------------------


    POTLOK:  cpu time    8.4187: real time    8.4692
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   17.6445: real time   17.7631
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8231: real time    0.9239
    --------------------------------------------
      LOOP:  cpu time   26.8874: real time   27.1573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159906E-06  (-0.1022405E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47984157
  -exchange      EXHF   =        88.51651585
  -V(xc)+E(xc)   XCENC  =       114.20944738
  PAW double counting   =      3723.07543348    -3732.58803258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55350679
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261200 eV

  energy without entropy =      -94.64261200  energy(sigma->0) =      -94.64261200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 397)  ---------------------------------------


    POTLOK:  cpu time    8.4199: real time    8.4717
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time   17.7342: real time   17.8449
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8780: real time    0.8859
    --------------------------------------------
      LOOP:  cpu time   27.0342: real time   27.2046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9536097E-07  (-0.1038541E-07)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47978344
  -exchange      EXHF   =        88.51651410
  -V(xc)+E(xc)   XCENC  =       114.20941425
  PAW double counting   =      3723.07534503    -3732.58794392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55353017
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261190 eV

  energy without entropy =      -94.64261190  energy(sigma->0) =      -94.64261190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 398)  ---------------------------------------


    POTLOK:  cpu time    8.4182: real time    8.4678
    SETDIJ:  cpu time    0.0770: real time    0.0775
    TRIAL :  cpu time   17.7207: real time   17.8319
    CORREC:  cpu time    0.0001: real time    0.0001
    EDDIAG:  cpu time   16.2243: real time   16.3930
    CHARGE:  cpu time    0.8781: real time    0.8872
    --------------------------------------------
      LOOP:  cpu time   43.3191: real time   43.6581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9978066E-08  (-0.9719483E-08)
 number of electron      40.0000002 magnetization 
 augmentation part        1.2053328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.46753436
  Ewald energy   TEWEN  =      2191.66197825
  -Hartree energ DENC   =     -3575.47977524
  -exchange      EXHF   =        88.51651496
  -V(xc)+E(xc)   XCENC  =       114.20940070
  PAW double counting   =      3723.07533710    -3732.58793599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.55352452
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -94.64261189 eV

  energy without entropy =      -94.64261189  energy(sigma->0) =      -94.64261189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.1084


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -57.0041       2 -57.0041       3 -57.0041       4 -57.0041       5 -41.2762
       6 -41.2762       7 -41.2762       8 -41.2762       9 -69.8256      10 -69.8256
      11 -69.8256      12 -69.8256
 
 
 
 E-fermi : -10.1311     XC(G=0):  -0.1186     alpha+bet : -0.0564


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6098      2.00000
      2     -25.5827      2.00000
      3     -25.5827      2.00000
      4     -25.5552      2.00000
      5     -16.6907      2.00000
      6     -16.3892      2.00000
      7     -16.3892      2.00000
      8     -16.0307      2.00000
      9     -11.7250      2.00000
     10     -11.1308      2.00000
     11     -11.1308      2.00000
     12     -10.5725      2.00000
     13     -10.3770      2.00000
     14     -10.3770      2.00000
     15     -10.2993      2.00000
     16     -10.2993      2.00000
     17     -10.2993      2.00000
     18     -10.2993      2.00000
     19     -10.2182      2.00000
     20     -10.2182      2.00000
     21      -0.7652      0.00000
     22      -0.7652      0.00000
     23      -0.2593      0.00000
     24      -0.2593      0.00000
     25      -0.2593      0.00000
     26      -0.2593      0.00000
     27       0.1913      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.121  13.457  -0.000  -0.002  -0.000  -0.000   0.010   0.000
 13.457  17.892   0.000  -0.003  -0.000  -0.000   0.013   0.000
 -0.000   0.000  -4.359   0.000  -0.000   8.545  -0.000   0.000
 -0.002  -0.003   0.000  -4.396   0.000  -0.000   8.603  -0.000
 -0.000  -0.000  -0.000   0.000  -4.359   0.000  -0.000   8.545
 -0.000  -0.000   8.545  -0.000   0.000 -18.878   0.000  -0.000
  0.010   0.013  -0.000   8.603  -0.000   0.000 -18.968   0.000
  0.000   0.000   0.000  -0.000   8.545  -0.000   0.000 -18.878
 total augmentation occupancy for first ion, spin component:           1
  8.505  -3.782   0.000  -1.269   0.000   0.000  -0.232   0.000
 -3.782   1.803   0.000   0.809  -0.000   0.000   0.140  -0.000
  0.000   0.000   1.188   0.000   0.000   0.076   0.000  -0.000
 -1.269   0.809   0.000   2.419   0.000  -0.000   0.247   0.000
  0.000  -0.000   0.000   0.000   1.188  -0.000   0.000   0.076
  0.000   0.000   0.076  -0.000  -0.000   0.005  -0.000  -0.000
 -0.232   0.140   0.000   0.247   0.000  -0.000   0.029   0.000
  0.000  -0.000  -0.000   0.000   0.076  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.4154: real time    0.4163
    FORHF :  cpu time   12.2549: real time   12.3239
    FORNL :  cpu time    0.2299: real time    0.2336
    STRESS:  cpu time    1.4737: real time    1.4801
    FORCOR:  cpu time    8.3828: real time    8.4325
    OFIELD:  cpu time    0.0235: real time    0.0235

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

         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)   -0.31158

 E6    (eV) :    -0.1518
 E8    (eV) :    -0.1597
 % E8        : 51.27
    FORVDW:  cpu time    0.0107: real time    0.0107

  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    -680.46696  -680.46696  3552.59572    -0.00000     0.00000    -0.00000
  Hartree   140.06909   140.06925  3295.34147     0.00000    -0.00000    -0.00000
  E(xc)    -128.76043  -128.76043  -121.85810    -0.00000     0.00000     0.00000
  Local      52.04377    52.04367 -7197.06235     0.00000     0.00000     0.00000
  n-local   -54.37065   -54.37062   -73.72773     0.00000    -0.00000     0.00000
  augment     2.17933     2.17932     1.86822    -0.00000    -0.00000    -0.00000
  Kinetic   700.95669   700.95645   583.39636    -0.00000     0.00001     0.00000
  Fock      -32.23621   -32.23621   -40.55728     0.00000     0.00000     0.00000
  vdW        -0.00002    -0.00002    -0.45861     0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11795    -0.11795     0.00523     0.00000     0.00000     0.00000
  in kB      -0.01240    -0.01240     0.00055     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :    15236.37
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000 16.929300571     0.000000000  0.000000000  0.059069186

  length of vectors
    30.000000000 30.000000000 16.929300571     0.033333333  0.033333333  0.059069186


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.859E-06 0.602E-06 -.143E+03   -.110E-17 -.130E-17 0.150E+03   0.285E-17 0.434E-18 -.199E+03
   -.524E-06 0.124E-06 -.143E+03   -.203E-17 -.187E-17 0.150E+03   0.666E-16 -.607E-17 -.199E+03
   0.117E-06 -.331E-06 -.143E+03   -.203E-17 0.321E-18 0.150E+03   0.121E-16 0.520E-17 -.199E+03
   -.107E-05 0.679E-06 -.143E+03   -.295E-17 -.252E-18 0.150E+03   0.579E-16 0.781E-17 -.199E+03
   -.127E-06 0.217E-06 -.348E+02   -.464E-18 -.616E-18 0.412E+02   -.352E-18 -.217E-18 0.986E+02
   0.559E-07 0.244E-06 -.348E+02   -.521E-18 -.651E-18 0.412E+02   0.748E-17 -.461E-18 0.986E+02
   0.220E-07 -.157E-06 -.348E+02   -.521E-18 -.515E-18 0.412E+02   -.702E-17 -.163E-17 0.986E+02
   -.121E-07 -.122E-06 -.348E+02   -.579E-18 -.550E-18 0.412E+02   -.141E-17 0.596E-18 0.986E+02
   0.598E-06 0.157E-05 0.152E+03   0.213E-17 0.652E-18 -.192E+03   0.115E-16 0.156E-16 0.149E+03
   -.101E-05 0.574E-06 0.152E+03   0.326E-17 0.223E-17 -.192E+03   -.347E-17 -.878E-17 0.149E+03
   0.641E-06 -.768E-06 0.152E+03   0.201E-17 0.302E-17 -.192E+03   -.867E-18 0.607E-17 0.149E+03
   -.706E-06 0.106E-05 0.152E+03   0.315E-17 0.460E-17 -.192E+03   -.538E-16 0.234E-16 0.149E+03
 -----------------------------------------------------------------------------------------------
   -.113E-05 0.368E-05 -.104E+03   0.346E-18 0.506E-17 0.455E-12   0.915E-16 0.420E-16 0.195E+03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.23063        -0.000000      0.000000   -201.334196
      0.00000      0.00000      8.46296         0.000000      0.000000   -201.334196
      0.00000      0.00000     12.69528         0.000000     -0.000000   -201.334196
      0.00000      0.00000     16.92761        -0.000000     -0.000000   -201.334196
      0.00000      0.00000      1.07976        -0.000000      0.000000     96.409123
      0.00000      0.00000      5.31208         0.000000      0.000000     96.409123
      0.00000      0.00000      9.54441         0.000000      0.000000     96.409123
      0.00000      0.00000     13.77673         0.000000      0.000000     96.409123
      0.00000      0.00000      3.08417        -0.000000     -0.000000    104.925073
      0.00000      0.00000      7.31649        -0.000000      0.000000    104.925073
      0.00000      0.00000     11.54882         0.000000     -0.000000    104.925073
      0.00000      0.00000     15.78114         0.000000     -0.000000    104.925073
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000004    100.817191


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -94.95419054 eV

  energy  without entropy=      -94.95419054  energy(sigma->0) =      -94.95419054
  enthalpy is  TOTEN    =       -94.94468075 eV   P V=        0.00950979



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


    POTLOK:  cpu time    9.2034: real time    9.2613


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


     LOOP+:  cpu time10823.4665: real time10898.1337
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   747123. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9390. kBytes
   fftplans  :     240207. kBytes
   grid      :     435626. kBytes
   one-center:          1. kBytes
   HF        :          4. kBytes
   nonlr-proj:        197. kBytes
   wavefun   :      31698. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    10888.045
                            User time (sec):    10266.816
                          System time (sec):      621.229
                         Elapsed time (sec):    10963.114
  
                   Maximum memory used (kb):     1025724.
                   Average memory used (kb):           0.
  
                          Minor page faults:     14297355
                          Major page faults:            0
                 Voluntary context switches:          363
