 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.10.08  03:01:48
 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: findsym-output                          
  positions in direct lattice
  velocities in cartesian coordinates
 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  0.577  0.899  0.984-   5 1.09  12 1.44   9 1.46  10 1.47
   2  0.077  0.077  0.024-   6 1.09  11 1.44  10 1.46   9 1.47
   3  0.577  0.399  0.024-   7 1.09  10 1.44  11 1.46  12 1.47
   4  0.077  0.577  0.984-   8 1.09   9 1.44  12 1.46  11 1.47
   5  0.650  0.994  0.952-   1 1.09
   6  0.150  0.982  0.057-   2 1.09
   7  0.650  0.494  0.057-   3 1.09
   8  0.150  0.482  0.952-   4 1.09
   9  0.211  0.889  0.987-   4 1.44   1 1.46   2 1.47
  10  0.711  0.087  0.021-   3 1.44   2 1.46   1 1.47
  11  0.211  0.389  0.021-   2 1.44   3 1.46   4 1.47
  12  0.711  0.587  0.987-   1 1.44   4 1.46   3 1.47
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     3.9855149991
 B/A-ratio  =     1.0778447055
 C/A-ratio  =     7.5272580850
  
  Lattice vectors:
  
 A1 = (   3.9855149991,  -0.0000018921,   0.0000000000)
 A2 = (  -0.0000021139,   4.2957662407,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  30.0000000000)


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     10 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000 -0.000000  0.000000      2.000000
  0.500000 -0.000000  0.000000      1.000000
  0.000000  0.250000  0.000000      2.000000
  0.250000  0.250000  0.000000      2.000000
  0.500000  0.250000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.250000  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062727  0.000000  0.000000      2.000000
  0.125454  0.000000  0.000000      1.000000
  0.000000  0.058197  0.000000      2.000000
  0.062727  0.058197  0.000000      2.000000
  0.125454  0.058197  0.000000      2.000000
 -0.062727  0.058197  0.000000      2.000000
  0.000000  0.116394  0.000000      1.000000
  0.062727  0.116394  0.000000      2.000000
  0.125454  0.116394  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     16 k-points in 1st BZ
 the following     16 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.06250000   1 t-inv F
  0.250000 -0.000000  0.000000    0.06250000   2 t-inv F
  0.500000 -0.000000  0.000000    0.06250000   3 t-inv F
  0.000000  0.250000  0.000000    0.06250000   4 t-inv F
  0.250000  0.250000  0.000000    0.06250000   5 t-inv F
  0.500000  0.250000  0.000000    0.06250000   6 t-inv F
 -0.250000  0.250000  0.000000    0.06250000   7 t-inv F
  0.000000  0.500000  0.000000    0.06250000   8 t-inv F
  0.250000  0.500000  0.000000    0.06250000   9 t-inv F
  0.500000  0.500000  0.000000    0.06250000  10 t-inv F
 -0.250000  0.000000  0.000000    0.06250000   2 t-inv T
 -0.000000 -0.250000  0.000000    0.06250000   4 t-inv T
 -0.250000 -0.250000  0.000000    0.06250000   5 t-inv T
 -0.500000 -0.250000  0.000000    0.06250000   6 t-inv T
  0.250000 -0.250000  0.000000    0.06250000   7 t-inv T
 -0.250000 -0.500000  0.000000    0.06250000   9 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     16   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 = 448000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10932
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  280
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  560
   support grid    NGXF=    80 NGYF=   80 NGZF=  560
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.69, 15.48, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.37, 30.96, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

 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.   9.19  9.91 69.19*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=  -0.363E-27a.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.               =      42.80       288.84
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.699111  1.321128  6.649929  0.488756
  Thomas-Fermi vector in A             =   1.782900
 
 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 :      513.63
      direct lattice vectors                 reciprocal lattice vectors
     3.985514999 -0.000001892  0.000000000     0.250908603  0.000000123  0.000000000
    -0.000002114  4.295766241  0.000000000     0.000000111  0.232787341  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     3.985514999  4.295766241 30.000000000     0.250908603  0.232787341  0.033333333


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      800.00
  volume of cell :      513.63
      direct lattice vectors                 reciprocal lattice vectors
     3.985514999 -0.000001892  0.000000000     0.250908603  0.000000123  0.000000000
    -0.000002114  4.295766241  0.000000000     0.000000111  0.232787341  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.062
   0.06272715  0.00000003  0.00000000       0.125
   0.12545430  0.00000006  0.00000000       0.062
   0.00000003  0.05819684  0.00000000       0.125
   0.06272718  0.05819687  0.00000000       0.125
   0.12545433  0.05819690  0.00000000       0.125
  -0.06272712  0.05819680  0.00000000       0.125
   0.00000006  0.11639367  0.00000000       0.062
   0.06272721  0.11639370  0.00000000       0.125
   0.12545436  0.11639373  0.00000000       0.062
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.062
   0.25000000 -0.00000000  0.00000000       0.125
   0.50000000 -0.00000000  0.00000000       0.062
   0.00000000  0.25000000  0.00000000       0.125
   0.25000000  0.25000000  0.00000000       0.125
   0.50000000  0.25000000  0.00000000       0.125
  -0.25000000  0.25000000  0.00000000       0.125
   0.00000000  0.50000000  0.00000000       0.062
   0.25000000  0.50000000  0.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.062
 
 position of ions in fractional coordinates (direct lattice) 
   0.57733942  0.89923984  0.98424331
   0.07734357  0.07688028  0.02418702
   0.57734361  0.39923931  0.02418620
   0.07733903  0.57688072  0.98424196
   0.64967193  0.99432932  0.95188217
   0.14969976  0.98181123  0.05654872
   0.64969987  0.49432156  0.05654697
   0.14966297  0.48181167  0.95187908
   0.21085319  0.88878129  0.98738795
   0.71085540  0.08733471  0.02104304
   0.21085656  0.38878148  0.02104101
   0.71085222  0.58733635  0.98738676
 
 position of ions in cartesian coordinates  (Angst):
   2.30099301  3.86292304 29.52729937
   0.30825381  0.33025957  0.72561046
   2.30101077  1.71503765  0.72558610
   0.30823466  2.47814457 29.52725885
   2.58927511  4.27140511 28.55646517
   0.59662856  4.21763127  1.69646164
   2.58938754  2.12348864  1.69640920
   0.59648300  2.06975004 28.55637242
   0.84035668  3.81799627 29.62163859
   2.83312466  0.37516816  0.63129122
   0.84037114  1.67011396  0.63123025
   2.83311096  2.52305830 29.62160272
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   26347
 k-point  2 :   0.2500-0.0000 0.0000  plane waves:   26388
 k-point  3 :   0.5000-0.0000 0.0000  plane waves:   26298
 k-point  4 :   0.0000 0.2500 0.0000  plane waves:   26426
 k-point  5 :   0.2500 0.2500 0.0000  plane waves:   26384
 k-point  6 :   0.5000 0.2500 0.0000  plane waves:   26422
 k-point  7 :  -0.2500 0.2500 0.0000  plane waves:   26386
 k-point  8 :   0.0000 0.5000 0.0000  plane waves:   26368
 k-point  9 :   0.2500 0.5000 0.0000  plane waves:   26404
 k-point 10 :   0.5000 0.5000 0.0000  plane waves:   26500

 maximum and minimum number of plane-waves per node :      1699     1604

 maximum number of plane-waves:     26500
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   69
   IXMIN=   -9   IYMIN=  -10   IZMIN=  -69


 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 = 28; NGY = 30; NGZ =210

 
 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   :        662.62 KBytes
  max/ min on nodes  :         76.22          9.70

 Maximum index for augmentation-charges in exchange          118
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    81141. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3605. kBytes
   fftplans  :       9311. kBytes
   grid      :      15720. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:        274. kBytes
   wavefun   :      22224. kBytes
 
     INWAV:  cpu time    0.3244: real time    0.3258
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

 initial charge density was supplied:
 number of electron      40.0000004 magnetization 
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          753 (set IRDMAX)


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


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


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


    POTLOK:  cpu time    0.3156: real time    0.3166
    SETDIJ:  cpu time    0.0030: real time    0.0031
    TRIAL :  cpu time   31.1855: real time   31.3086
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1033: real time    0.1036
    --------------------------------------------
      LOOP:  cpu time   31.6142: real time   31.7392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9522749E+02  (-0.1357304E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426020 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82412142
  -exchange      EXHF   =        92.33442673
  -V(xc)+E(xc)   XCENC  =       120.53448240
  PAW double counting   =      3685.41419928    -3695.10753693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14601211
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748795 eV

  energy without entropy =      -95.22748795  energy(sigma->0) =      -95.22748795
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3099: real time    0.3108
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   30.9478: real time   31.0666
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1000: real time    0.1004
    --------------------------------------------
      LOOP:  cpu time   31.3630: real time   31.4831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1692301E-06  (-0.2021706E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426045 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82417388
  -exchange      EXHF   =        92.33444217
  -V(xc)+E(xc)   XCENC  =       120.53448637
  PAW double counting   =      3685.41466475    -3695.10800778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14597386
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748812 eV

  energy without entropy =      -95.22748812  energy(sigma->0) =      -95.22748812
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3064: real time    0.3076
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   31.0280: real time   31.1481
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0998: real time    0.1002
    --------------------------------------------
      LOOP:  cpu time   31.4379: real time   31.5596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1189806E-06  (-0.4689445E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426065 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82445975
  -exchange      EXHF   =        92.33446315
  -V(xc)+E(xc)   XCENC  =       120.53447120
  PAW double counting   =      3685.41583488    -3695.10918446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14568713
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748800 eV

  energy without entropy =      -95.22748800  energy(sigma->0) =      -95.22748800
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3047: real time    0.3056
    SETDIJ:  cpu time    0.0069: real time    0.0069
    TRIAL :  cpu time   30.9477: real time   31.0685
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0993: real time    0.0996
    --------------------------------------------
      LOOP:  cpu time   31.3592: real time   31.4811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4643357E-06  (-0.7749228E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426090 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82460606
  -exchange      EXHF   =        92.33447602
  -V(xc)+E(xc)   XCENC  =       120.53454218
  PAW double counting   =      3685.41673738    -3695.11009192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14562017
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748846 eV

  energy without entropy =      -95.22748846  energy(sigma->0) =      -95.22748846
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3057: real time    0.3066
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   30.9976: real time   31.1174
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0990: real time    0.0994
    --------------------------------------------
      LOOP:  cpu time   31.4072: real time   31.5283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6020937E-06  (-0.5466042E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426100 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82493062
  -exchange      EXHF   =        92.33450379
  -V(xc)+E(xc)   XCENC  =       120.53446516
  PAW double counting   =      3685.41851767    -3695.11188020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14523777
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748786 eV

  energy without entropy =      -95.22748786  energy(sigma->0) =      -95.22748786
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3049: real time    0.3057
    SETDIJ:  cpu time    0.0096: real time    0.0098
    TRIAL :  cpu time   31.0872: real time   31.2067
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0985: real time    0.0990
    --------------------------------------------
      LOOP:  cpu time   31.5008: real time   31.6218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6745104E-06  (-0.3546264E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82407980
  -exchange      EXHF   =        92.33449508
  -V(xc)+E(xc)   XCENC  =       120.53452956
  PAW double counting   =      3685.41863824    -3695.11200120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14614453
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748853 eV

  energy without entropy =      -95.22748853  energy(sigma->0) =      -95.22748853
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3056: real time    0.3067
    SETDIJ:  cpu time    0.0065: real time    0.0065
    TRIAL :  cpu time   30.8326: real time   30.9530
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0988: real time    0.0991
    --------------------------------------------
      LOOP:  cpu time   31.2440: real time   31.3658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3664873E-06  (-0.2457211E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426126 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82486424
  -exchange      EXHF   =        92.33452015
  -V(xc)+E(xc)   XCENC  =       120.53448281
  PAW double counting   =      3685.41968021    -3695.11304959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14533161
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748817 eV

  energy without entropy =      -95.22748817  energy(sigma->0) =      -95.22748817
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3047: real time    0.3055
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   31.0987: real time   31.2172
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0980: real time    0.0984
    --------------------------------------------
      LOOP:  cpu time   31.5059: real time   31.6256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3352661E-06  (-0.2791910E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426137 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82488430
  -exchange      EXHF   =        92.33452246
  -V(xc)+E(xc)   XCENC  =       120.53453986
  PAW double counting   =      3685.42022484    -3695.11359587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14536959
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748850 eV

  energy without entropy =      -95.22748850  energy(sigma->0) =      -95.22748850
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3056: real time    0.3065
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   30.8438: real time   30.9630
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1000: real time    0.1005
    --------------------------------------------
      LOOP:  cpu time   31.2547: real time   31.3752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3123182E-06  (-0.4322125E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426140 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82496819
  -exchange      EXHF   =        92.33453455
  -V(xc)+E(xc)   XCENC  =       120.53447489
  PAW double counting   =      3685.42097350    -3695.11434825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14522880
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748819 eV

  energy without entropy =      -95.22748819  energy(sigma->0) =      -95.22748819
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3059: real time    0.3069
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   31.0995: real time   31.2180
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0966: real time    0.0969
    --------------------------------------------
      LOOP:  cpu time   31.5039: real time   31.6236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4637691E-06  (-0.4513290E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426151 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82468422
  -exchange      EXHF   =        92.33452947
  -V(xc)+E(xc)   XCENC  =       120.53454703
  PAW double counting   =      3685.42097296    -3695.11434739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14558063
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748865 eV

  energy without entropy =      -95.22748865  energy(sigma->0) =      -95.22748865
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3035: real time    0.3061
    SETDIJ:  cpu time    0.0060: real time    0.0060
    TRIAL :  cpu time   30.8391: real time   30.9583
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1002: real time    0.1005
    --------------------------------------------
      LOOP:  cpu time   31.2494: real time   31.3716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5259976E-06  (-0.2625278E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426153 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82523263
  -exchange      EXHF   =        92.33454739
  -V(xc)+E(xc)   XCENC  =       120.53449056
  PAW double counting   =      3685.42175192    -3695.11513071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14498877
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748813 eV

  energy without entropy =      -95.22748813  energy(sigma->0) =      -95.22748813
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3057: real time    0.3067
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   31.1002: real time   31.2191
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0966: real time    0.0969
    --------------------------------------------
      LOOP:  cpu time   31.5045: real time   31.6248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3014161E-06  (-0.3042744E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426159 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82483215
  -exchange      EXHF   =        92.33454103
  -V(xc)+E(xc)   XCENC  =       120.53453165
  PAW double counting   =      3685.42179631    -3695.11517446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14542492
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748843 eV

  energy without entropy =      -95.22748843  energy(sigma->0) =      -95.22748843
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3042: real time    0.3052
    SETDIJ:  cpu time    0.0073: real time    0.0073
    TRIAL :  cpu time   30.8311: real time   30.9497
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0999: real time    0.1004
    --------------------------------------------
      LOOP:  cpu time   31.2432: real time   31.3632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1350440E-06  (-0.4557740E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426161 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82509787
  -exchange      EXHF   =        92.33455023
  -V(xc)+E(xc)   XCENC  =       120.53448660
  PAW double counting   =      3685.42215232    -3695.11553286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14512083
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748829 eV

  energy without entropy =      -95.22748829  energy(sigma->0) =      -95.22748829
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3053: real time    0.3064
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   31.0767: real time   31.1968
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0968: real time    0.0971
    --------------------------------------------
      LOOP:  cpu time   31.4811: real time   31.6026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2329057E-06  (-0.5256040E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426168 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82519188
  -exchange      EXHF   =        92.33454915
  -V(xc)+E(xc)   XCENC  =       120.53455456
  PAW double counting   =      3685.42219412    -3695.11557454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14509404
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748853 eV

  energy without entropy =      -95.22748853  energy(sigma->0) =      -95.22748853
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3044: real time    0.3053
    SETDIJ:  cpu time    0.0072: real time    0.0072
    TRIAL :  cpu time   30.8243: real time   30.9421
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0977: real time    0.0980
    --------------------------------------------
      LOOP:  cpu time   31.2342: real time   31.3532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4069389E-06  (-0.4275453E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426167 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82540389
  -exchange      EXHF   =        92.33456032
  -V(xc)+E(xc)   XCENC  =       120.53448436
  PAW double counting   =      3685.42279611    -3695.11617945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14481968
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748812 eV

  energy without entropy =      -95.22748812  energy(sigma->0) =      -95.22748812
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3053: real time    0.3063
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   31.0846: real time   31.2062
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0964: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.4908: real time   31.6137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3842401E-06  (-0.3144302E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426172 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82497101
  -exchange      EXHF   =        92.33455063
  -V(xc)+E(xc)   XCENC  =       120.53454709
  PAW double counting   =      3685.42249295    -3695.11587457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14530770
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748850 eV

  energy without entropy =      -95.22748850  energy(sigma->0) =      -95.22748850
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3043: real time    0.3053
    SETDIJ:  cpu time    0.0069: real time    0.0069
    TRIAL :  cpu time   30.8552: real time   30.9750
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0971: real time    0.0975
    --------------------------------------------
      LOOP:  cpu time   31.2641: real time   31.3853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2525644E-06  (-0.1962515E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426172 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82527661
  -exchange      EXHF   =        92.33456140
  -V(xc)+E(xc)   XCENC  =       120.53449321
  PAW double counting   =      3685.42289881    -3695.11628303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14495615
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748825 eV

  energy without entropy =      -95.22748825  energy(sigma->0) =      -95.22748825
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3054: real time    0.3063
    SETDIJ:  cpu time    0.0070: real time    0.0070
    TRIAL :  cpu time   31.0426: real time   31.1618
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0968
    --------------------------------------------
      LOOP:  cpu time   31.4527: real time   31.5732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1638987E-06  (-0.2084745E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426176 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82523117
  -exchange      EXHF   =        92.33455829
  -V(xc)+E(xc)   XCENC  =       120.53454614
  PAW double counting   =      3685.42284647    -3695.11623011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14505215
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748842 eV

  energy without entropy =      -95.22748842  energy(sigma->0) =      -95.22748842
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3045: real time    0.3055
    SETDIJ:  cpu time    0.0039: real time    0.0040
    TRIAL :  cpu time   30.9527: real time   31.0714
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0992: real time    0.0995
    --------------------------------------------
      LOOP:  cpu time   31.3609: real time   31.4810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2727693E-06  (-0.2906129E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426176 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82528082
  -exchange      EXHF   =        92.33456408
  -V(xc)+E(xc)   XCENC  =       120.53448855
  PAW double counting   =      3685.42313936    -3695.11652460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14494883
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748814 eV

  energy without entropy =      -95.22748814  energy(sigma->0) =      -95.22748814
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3068: real time    0.3078
    SETDIJ:  cpu time    0.0033: real time    0.0034
    TRIAL :  cpu time   30.9755: real time   31.0944
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0963: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.3833: real time   31.5036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4300659E-06  (-0.3089879E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426180 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82523563
  -exchange      EXHF   =        92.33455980
  -V(xc)+E(xc)   XCENC  =       120.53455598
  PAW double counting   =      3685.42299111    -3695.11637543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14505852
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748857 eV

  energy without entropy =      -95.22748857  energy(sigma->0) =      -95.22748857
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3041: real time    0.3053
    SETDIJ:  cpu time    0.0037: real time    0.0047
    TRIAL :  cpu time   30.9226: real time   31.0416
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0971: real time    0.0974
    --------------------------------------------
      LOOP:  cpu time   31.3282: real time   31.4502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3812411E-06  (-0.2712962E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426179 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82538915
  -exchange      EXHF   =        92.33456854
  -V(xc)+E(xc)   XCENC  =       120.53448454
  PAW double counting   =      3685.42339305    -3695.11677956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14483972
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748819 eV

  energy without entropy =      -95.22748819  energy(sigma->0) =      -95.22748819
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3054: real time    0.3065
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   30.9632: real time   31.0818
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0963: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.3711: real time   31.4910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3873388E-06  (-0.2390850E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426183 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82514931
  -exchange      EXHF   =        92.33456076
  -V(xc)+E(xc)   XCENC  =       120.53455135
  PAW double counting   =      3685.42308246    -3695.11646749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14514045
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748858 eV

  energy without entropy =      -95.22748858  energy(sigma->0) =      -95.22748858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3045: real time    0.3054
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   30.9323: real time   31.0510
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0971
    --------------------------------------------
      LOOP:  cpu time   31.3381: real time   31.4583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3949476E-06  (-0.1073320E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426183 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82540195
  -exchange      EXHF   =        92.33457002
  -V(xc)+E(xc)   XCENC  =       120.53450232
  PAW double counting   =      3685.42346501    -3695.11685213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14484557
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748818 eV

  energy without entropy =      -95.22748818  energy(sigma->0) =      -95.22748818
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3051: real time    0.3061
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   30.9812: real time   31.1005
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0964: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.3892: real time   31.5098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2594302E-06  (-0.9888818E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426185 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82529050
  -exchange      EXHF   =        92.33456614
  -V(xc)+E(xc)   XCENC  =       120.53454263
  PAW double counting   =      3685.42337924    -3695.11676569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14499437
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748844 eV

  energy without entropy =      -95.22748844  energy(sigma->0) =      -95.22748844
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3043: real time    0.3054
    SETDIJ:  cpu time    0.0041: real time    0.0042
    TRIAL :  cpu time   30.9264: real time   31.0448
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0967: real time    0.0970
    --------------------------------------------
      LOOP:  cpu time   31.3322: real time   31.4521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1335120E-06  (-0.1816632E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426184 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82525740
  -exchange      EXHF   =        92.33456985
  -V(xc)+E(xc)   XCENC  =       120.53448710
  PAW double counting   =      3685.42360067    -3695.11698805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14497459
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748831 eV

  energy without entropy =      -95.22748831  energy(sigma->0) =      -95.22748831
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3052: real time    0.3062
    SETDIJ:  cpu time    0.1554: real time    0.1560
    TRIAL :  cpu time   30.8251: real time   30.9478
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0963: real time    0.0966
    --------------------------------------------
      LOOP:  cpu time   31.3833: real time   31.5078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1679664E-06  (-0.2827187E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426188 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82530687
  -exchange      EXHF   =        92.33456556
  -V(xc)+E(xc)   XCENC  =       120.53456171
  PAW double counting   =      3685.42329521    -3695.11668164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14499656
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748848 eV

  energy without entropy =      -95.22748848  energy(sigma->0) =      -95.22748848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3043: real time    0.3054
    SETDIJ:  cpu time    0.0042: real time    0.0043
    TRIAL :  cpu time   31.0834: real time   31.2061
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0978
    --------------------------------------------
      LOOP:  cpu time   31.4886: real time   31.6141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3706155E-06  (-0.3120174E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426186 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82548073
  -exchange      EXHF   =        92.33457504
  -V(xc)+E(xc)   XCENC  =       120.53448430
  PAW double counting   =      3685.42379241    -3695.11718105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14475219
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748811 eV

  energy without entropy =      -95.22748811  energy(sigma->0) =      -95.22748811
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3050: real time    0.3061
    SETDIJ:  cpu time    0.0071: real time    0.0071
    TRIAL :  cpu time   30.8141: real time   30.9339
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   31.2236: real time   31.3449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4481244E-06  (-0.3034644E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426189 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82522449
  -exchange      EXHF   =        92.33456647
  -V(xc)+E(xc)   XCENC  =       120.53456206
  PAW double counting   =      3685.42344695    -3695.11683389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14507977
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748856 eV

  energy without entropy =      -95.22748856  energy(sigma->0) =      -95.22748856
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3047: real time    0.3055
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   31.0817: real time   31.1938
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0996: real time    0.0999
    --------------------------------------------
      LOOP:  cpu time   31.4908: real time   31.6040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4302365E-06  (-0.1787839E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426188 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82532895
  -exchange      EXHF   =        92.33457449
  -V(xc)+E(xc)   XCENC  =       120.53449426
  PAW double counting   =      3685.42381313    -3695.11720191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14491325
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748813 eV

  energy without entropy =      -95.22748813  energy(sigma->0) =      -95.22748813
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3051: real time    0.3060
    SETDIJ:  cpu time    0.0054: real time    0.0054
    TRIAL :  cpu time   30.8327: real time   30.9447
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0970: real time    0.0975
    --------------------------------------------
      LOOP:  cpu time   31.2415: real time   31.3549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3433111E-06  (-0.1480416E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426190 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82519077
  -exchange      EXHF   =        92.33456901
  -V(xc)+E(xc)   XCENC  =       120.53453833
  PAW double counting   =      3685.42358793    -3695.11697563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14509146
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748847 eV

  energy without entropy =      -95.22748847  energy(sigma->0) =      -95.22748847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3054: real time    0.3062
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   31.0909: real time   31.2036
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0969
    --------------------------------------------
      LOOP:  cpu time   31.4962: real time   31.6100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1938174E-06  (-0.1488152E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426190 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82539319
  -exchange      EXHF   =        92.33457376
  -V(xc)+E(xc)   XCENC  =       120.53450516
  PAW double counting   =      3685.42376051    -3695.11714924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14485940
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748827 eV

  energy without entropy =      -95.22748827  energy(sigma->0) =      -95.22748827
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3045: real time    0.3055
    SETDIJ:  cpu time    0.0070: real time    0.0070
    TRIAL :  cpu time   30.8205: real time   30.9331
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0966: real time    0.0969
    --------------------------------------------
      LOOP:  cpu time   31.2292: real time   31.3431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2051129E-06  (-0.1888178E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426192 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82543344
  -exchange      EXHF   =        92.33457274
  -V(xc)+E(xc)   XCENC  =       120.53454821
  PAW double counting   =      3685.42373551    -3695.11712396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14486165
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748848 eV

  energy without entropy =      -95.22748848  energy(sigma->0) =      -95.22748848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3052: real time    0.3061
    SETDIJ:  cpu time    0.0025: real time    0.0026
    TRIAL :  cpu time   31.1414: real time   31.2536
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0968
    --------------------------------------------
      LOOP:  cpu time   31.5469: real time   31.6603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2714078E-06  (-0.2506950E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426190 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82543793
  -exchange      EXHF   =        92.33457676
  -V(xc)+E(xc)   XCENC  =       120.53449560
  PAW double counting   =      3685.42400731    -3695.11739681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14480725
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748821 eV

  energy without entropy =      -95.22748821  energy(sigma->0) =      -95.22748821
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3042: real time    0.3051
    SETDIJ:  cpu time    0.0075: real time    0.0075
    TRIAL :  cpu time   30.8828: real time   30.9944
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0964: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.2917: real time   31.4044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4131207E-06  (-0.2788122E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426193 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82528314
  -exchange      EXHF   =        92.33457092
  -V(xc)+E(xc)   XCENC  =       120.53455693
  PAW double counting   =      3685.42370489    -3695.11709314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14501919
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748862 eV

  energy without entropy =      -95.22748862  energy(sigma->0) =      -95.22748862
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3051: real time    0.3062
    SETDIJ:  cpu time    0.0023: real time    0.0023
    TRIAL :  cpu time   31.1418: real time   31.2539
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0966: real time    0.0968
    --------------------------------------------
      LOOP:  cpu time   31.5470: real time   31.6605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4380090E-06  (-0.2001080E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426191 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82537661
  -exchange      EXHF   =        92.33457757
  -V(xc)+E(xc)   XCENC  =       120.53449223
  PAW double counting   =      3685.42403400    -3695.11742381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14486567
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748818 eV

  energy without entropy =      -95.22748818  energy(sigma->0) =      -95.22748818
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3044: real time    0.3053
    SETDIJ:  cpu time    0.0073: real time    0.0073
    TRIAL :  cpu time   30.8708: real time   30.9818
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.2795: real time   31.3917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3100208E-06  (-0.1776289E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426193 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82527284
  -exchange      EXHF   =        92.33457205
  -V(xc)+E(xc)   XCENC  =       120.53455495
  PAW double counting   =      3685.42375284    -3695.11714149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14502811
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748849 eV

  energy without entropy =      -95.22748849  energy(sigma->0) =      -95.22748849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3052: real time    0.3063
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time   31.1250: real time   31.2380
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   31.5297: real time   31.6441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2340003E-06  (-0.1532905E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426192 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82529909
  -exchange      EXHF   =        92.33457720
  -V(xc)+E(xc)   XCENC  =       120.53449117
  PAW double counting   =      3685.42401298    -3695.11740288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14494176
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748826 eV

  energy without entropy =      -95.22748826  energy(sigma->0) =      -95.22748826
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3034: real time    0.3054
    SETDIJ:  cpu time    0.0095: real time    0.0096
    TRIAL :  cpu time   30.9494: real time   31.0613
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0970: real time    0.0973
    --------------------------------------------
      LOOP:  cpu time   31.3600: real time   31.4742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3509099E-06  (-0.1647638E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426195 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82535408
  -exchange      EXHF   =        92.33457330
  -V(xc)+E(xc)   XCENC  =       120.53455971
  PAW double counting   =      3685.42379743    -3695.11718636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14495272
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748861 eV

  energy without entropy =      -95.22748861  energy(sigma->0) =      -95.22748861
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3052: real time    0.3062
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   31.0322: real time   31.1443
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0966
    --------------------------------------------
      LOOP:  cpu time   31.4396: real time   31.5531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3417927E-06  (-0.2101866E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426193 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82530723
  -exchange      EXHF   =        92.33457828
  -V(xc)+E(xc)   XCENC  =       120.53448354
  PAW double counting   =      3685.42408860    -3695.11747884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14492673
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748827 eV

  energy without entropy =      -95.22748827  energy(sigma->0) =      -95.22748827
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3044: real time    0.3053
    SETDIJ:  cpu time    0.0082: real time    0.0082
    TRIAL :  cpu time   30.9684: real time   31.0807
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.3781: real time   31.4915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2773850E-06  (-0.2071935E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426195 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82535747
  -exchange      EXHF   =        92.33457337
  -V(xc)+E(xc)   XCENC  =       120.53456173
  PAW double counting   =      3685.42381196    -3695.11720099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14495126
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748855 eV

  energy without entropy =      -95.22748855  energy(sigma->0) =      -95.22748855
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3050: real time    0.3060
    SETDIJ:  cpu time    0.0056: real time    0.0056
    TRIAL :  cpu time   30.9899: real time   31.1026
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0958: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.3977: real time   31.5119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2787906E-06  (-0.1397437E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426194 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82539132
  -exchange      EXHF   =        92.33457935
  -V(xc)+E(xc)   XCENC  =       120.53449674
  PAW double counting   =      3685.42411476    -3695.11750526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14485665
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748827 eV

  energy without entropy =      -95.22748827  energy(sigma->0) =      -95.22748827
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3042: real time    0.3052
    SETDIJ:  cpu time    0.0070: real time    0.0070
    TRIAL :  cpu time   30.9404: real time   31.0530
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0969
    --------------------------------------------
      LOOP:  cpu time   31.3488: real time   31.4627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1913750E-06  (-0.1424677E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426196 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82533167
  -exchange      EXHF   =        92.33457532
  -V(xc)+E(xc)   XCENC  =       120.53455154
  PAW double counting   =      3685.42395549    -3695.11734506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14496820
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748846 eV

  energy without entropy =      -95.22748846  energy(sigma->0) =      -95.22748846
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3050: real time    0.3058
    SETDIJ:  cpu time    0.0057: real time    0.0057
    TRIAL :  cpu time   31.0073: real time   31.1192
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.4154: real time   31.5284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2207926E-06  (-0.1607043E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426195 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82529088
  -exchange      EXHF   =        92.33457859
  -V(xc)+E(xc)   XCENC  =       120.53449241
  PAW double counting   =      3685.42413590    -3695.11752635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14495202
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748824 eV

  energy without entropy =      -95.22748824  energy(sigma->0) =      -95.22748824
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3045: real time    0.3054
    SETDIJ:  cpu time    0.0066: real time    0.0066
    TRIAL :  cpu time   30.9610: real time   31.0754
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0966: real time    0.0968
    --------------------------------------------
      LOOP:  cpu time   31.3693: real time   31.4848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3657219E-06  (-0.1672885E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426197 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82536286
  -exchange      EXHF   =        92.33457523
  -V(xc)+E(xc)   XCENC  =       120.53455724
  PAW double counting   =      3685.42390827    -3695.11729780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14494279
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748860 eV

  energy without entropy =      -95.22748860  energy(sigma->0) =      -95.22748860
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3052: real time    0.3061
    SETDIJ:  cpu time    0.0055: real time    0.0055
    TRIAL :  cpu time   31.0148: real time   31.1228
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   31.4232: real time   31.5324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3508139E-06  (-0.1601689E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426195 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82538685
  -exchange      EXHF   =        92.33458026
  -V(xc)+E(xc)   XCENC  =       120.53449194
  PAW double counting   =      3685.42419722    -3695.11758805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14485689
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748825 eV

  energy without entropy =      -95.22748825  energy(sigma->0) =      -95.22748825
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3042: real time    0.3053
    SETDIJ:  cpu time    0.0126: real time    0.0126
    TRIAL :  cpu time   31.1381: real time   31.2467
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0969: real time    0.0972
    --------------------------------------------
      LOOP:  cpu time   31.5524: real time   31.6624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2430984E-06  (-0.1808003E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426197 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82539697
  -exchange      EXHF   =        92.33457622
  -V(xc)+E(xc)   XCENC  =       120.53455734
  PAW double counting   =      3685.42399053    -3695.11738031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14490943
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748850 eV

  energy without entropy =      -95.22748850  energy(sigma->0) =      -95.22748850
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3053: real time    0.3061
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   30.8714: real time   30.9793
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0985: real time    0.0988
    --------------------------------------------
      LOOP:  cpu time   31.2820: real time   31.3909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1388635E-06  (-0.1531630E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426196 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82534751
  -exchange      EXHF   =        92.33458022
  -V(xc)+E(xc)   XCENC  =       120.53449443
  PAW double counting   =      3685.42421705    -3695.11760790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14489875
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748836 eV

  energy without entropy =      -95.22748836  energy(sigma->0) =      -95.22748836
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3031: real time    0.3052
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   31.1643: real time   31.2743
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0967: real time    0.0970
    --------------------------------------------
      LOOP:  cpu time   31.5693: real time   31.6817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2544225E-06  (-0.1457022E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426197 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82539263
  -exchange      EXHF   =        92.33457703
  -V(xc)+E(xc)   XCENC  =       120.53455546
  PAW double counting   =      3685.42403457    -3695.11742463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14491253
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748861 eV

  energy without entropy =      -95.22748861  energy(sigma->0) =      -95.22748861
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3288: real time    0.3297
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   30.8926: real time   31.0051
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0986: real time    0.0988
    --------------------------------------------
      LOOP:  cpu time   31.3222: real time   31.4359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3990444E-06  (-0.1406840E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426196 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82534912
  -exchange      EXHF   =        92.33458050
  -V(xc)+E(xc)   XCENC  =       120.53449304
  PAW double counting   =      3685.42423860    -3695.11762958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14489577
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748821 eV

  energy without entropy =      -95.22748821  energy(sigma->0) =      -95.22748821
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3044: real time    0.3055
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   31.1706: real time   31.2821
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0969
    --------------------------------------------
      LOOP:  cpu time   31.5760: real time   31.6891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2370757E-06  (-0.1755467E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426198 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82541258
  -exchange      EXHF   =        92.33457720
  -V(xc)+E(xc)   XCENC  =       120.53455622
  PAW double counting   =      3685.42403983    -3695.11742993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14489330
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748845 eV

  energy without entropy =      -95.22748845  energy(sigma->0) =      -95.22748845
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3053: real time    0.3061
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   30.8921: real time   31.0049
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0961
    --------------------------------------------
      LOOP:  cpu time   31.3000: real time   31.4138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2027500E-06  (-0.1742932E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426197 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82537450
  -exchange      EXHF   =        92.33458121
  -V(xc)+E(xc)   XCENC  =       120.53449521
  PAW double counting   =      3685.42427165    -3695.11766277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14487316
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748825 eV

  energy without entropy =      -95.22748825  energy(sigma->0) =      -95.22748825
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3056: real time    0.3064
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time   31.2183: real time   31.3299
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.6239: real time   31.7366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2978909E-06  (-0.1674902E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426198 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82541547
  -exchange      EXHF   =        92.33457791
  -V(xc)+E(xc)   XCENC  =       120.53455948
  PAW double counting   =      3685.42408429    -3695.11747458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14489429
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748854 eV

  energy without entropy =      -95.22748854  energy(sigma->0) =      -95.22748854
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3041: real time    0.3050
    SETDIJ:  cpu time    0.0091: real time    0.0091
    TRIAL :  cpu time   30.9629: real time   31.0738
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0961
    --------------------------------------------
      LOOP:  cpu time   31.3725: real time   31.4846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2509291E-06  (-0.1137689E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426197 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82530101
  -exchange      EXHF   =        92.33458119
  -V(xc)+E(xc)   XCENC  =       120.53449269
  PAW double counting   =      3685.42429949    -3695.11769073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14494404
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748829 eV

  energy without entropy =      -95.22748829  energy(sigma->0) =      -95.22748829
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3047: real time    0.3060
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time   31.2337: real time   31.3487
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.6389: real time   31.7554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2005468E-06  (-0.9909500E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426198 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82535577
  -exchange      EXHF   =        92.33457762
  -V(xc)+E(xc)   XCENC  =       120.53455162
  PAW double counting   =      3685.42407527    -3695.11746557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14494578
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748849 eV

  energy without entropy =      -95.22748849  energy(sigma->0) =      -95.22748849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3040: real time    0.3050
    SETDIJ:  cpu time    0.0072: real time    0.0072
    TRIAL :  cpu time   30.9675: real time   31.0783
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.3752: real time   31.4872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2355946E-06  (-0.1051159E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426198 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82534628
  -exchange      EXHF   =        92.33458096
  -V(xc)+E(xc)   XCENC  =       120.53450435
  PAW double counting   =      3685.42425191    -3695.11764303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14491027
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748826 eV

  energy without entropy =      -95.22748826  energy(sigma->0) =      -95.22748826
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3052: real time    0.3060
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   31.2406: real time   31.3520
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.6478: real time   31.7604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1908020E-06  (-0.1195208E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426199 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82540828
  -exchange      EXHF   =        92.33457951
  -V(xc)+E(xc)   XCENC  =       120.53454366
  PAW double counting   =      3685.42417655    -3695.11756728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14488672
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748845 eV

  energy without entropy =      -95.22748845  energy(sigma->0) =      -95.22748845
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3040: real time    0.3050
    SETDIJ:  cpu time    0.0069: real time    0.0070
    TRIAL :  cpu time   31.0192: real time   31.1314
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0973: real time    0.0977
    --------------------------------------------
      LOOP:  cpu time   31.4281: real time   31.5417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6622940E-07  (-0.1408225E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426198 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82539812
  -exchange      EXHF   =        92.33458141
  -V(xc)+E(xc)   XCENC  =       120.53449986
  PAW double counting   =      3685.42429574    -3695.11768699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14485440
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748838 eV

  energy without entropy =      -95.22748838  energy(sigma->0) =      -95.22748838
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3051: real time    0.3059
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   31.1886: real time   31.3000
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.5945: real time   31.7070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224225E-06  (-0.1700459E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426199 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82550611
  -exchange      EXHF   =        92.33457961
  -V(xc)+E(xc)   XCENC  =       120.53455460
  PAW double counting   =      3685.42417424    -3695.11756490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14480007
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748851 eV

  energy without entropy =      -95.22748851  energy(sigma->0) =      -95.22748851
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3039: real time    0.3050
    SETDIJ:  cpu time    0.0092: real time    0.0093
    TRIAL :  cpu time   31.0837: real time   31.1963
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0964
    --------------------------------------------
      LOOP:  cpu time   31.4936: real time   31.6076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1866833E-06  (-0.1271654E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426199 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82544071
  -exchange      EXHF   =        92.33458287
  -V(xc)+E(xc)   XCENC  =       120.53449930
  PAW double counting   =      3685.42438259    -3695.11777411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14481236
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748832 eV

  energy without entropy =      -95.22748832  energy(sigma->0) =      -95.22748832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3052: real time    0.3060
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   31.1352: real time   31.2476
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0964
    --------------------------------------------
      LOOP:  cpu time   31.5433: real time   31.6568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2207826E-06  (-0.1138474E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426199 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82546209
  -exchange      EXHF   =        92.33457998
  -V(xc)+E(xc)   XCENC  =       120.53455307
  PAW double counting   =      3685.42423135    -3695.11762213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14484284
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748854 eV

  energy without entropy =      -95.22748854  energy(sigma->0) =      -95.22748854
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3039: real time    0.3049
    SETDIJ:  cpu time    0.0081: real time    0.0082
    TRIAL :  cpu time   31.0801: real time   31.1871
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0964
    --------------------------------------------
      LOOP:  cpu time   31.4890: real time   31.5971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2209122E-06  (-0.9396209E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426199 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82534453
  -exchange      EXHF   =        92.33458189
  -V(xc)+E(xc)   XCENC  =       120.53449992
  PAW double counting   =      3685.42434884    -3695.11774024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14490831
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748832 eV

  energy without entropy =      -95.22748832  energy(sigma->0) =      -95.22748832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3041: real time    0.3049
    SETDIJ:  cpu time    0.0047: real time    0.0048
    TRIAL :  cpu time   31.1469: real time   31.2519
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0964
    --------------------------------------------
      LOOP:  cpu time   31.5535: real time   31.6618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2505130E-06  (-0.9227102E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426200 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82544936
  -exchange      EXHF   =        92.33458021
  -V(xc)+E(xc)   XCENC  =       120.53455020
  PAW double counting   =      3685.42422919    -3695.11762006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14485286
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748857 eV

  energy without entropy =      -95.22748857  energy(sigma->0) =      -95.22748857
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3044: real time    0.3052
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   31.0841: real time   31.1861
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.4896: real time   31.5926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2125698E-06  (-0.1117101E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426199 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82537056
  -exchange      EXHF   =        92.33458223
  -V(xc)+E(xc)   XCENC  =       120.53449598
  PAW double counting   =      3685.42434880    -3695.11774028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14487865
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748836 eV

  energy without entropy =      -95.22748836  energy(sigma->0) =      -95.22748836
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3050: real time    0.3059
    SETDIJ:  cpu time    0.0056: real time    0.0056
    TRIAL :  cpu time   31.1346: real time   31.2359
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0964
    --------------------------------------------
      LOOP:  cpu time   31.5429: real time   31.6454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1098583E-06  (-0.1372265E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426200 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82553086
  -exchange      EXHF   =        92.33458050
  -V(xc)+E(xc)   XCENC  =       120.53455423
  PAW double counting   =      3685.42421794    -3695.11760888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14477550
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748847 eV

  energy without entropy =      -95.22748847  energy(sigma->0) =      -95.22748847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3052: real time    0.3063
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   31.2276: real time   31.3290
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0957: real time    0.0960
    --------------------------------------------
      LOOP:  cpu time   31.6325: real time   31.7352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1868984E-06  (-0.1169262E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426199 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82544819
  -exchange      EXHF   =        92.33458318
  -V(xc)+E(xc)   XCENC  =       120.53450347
  PAW double counting   =      3685.42439474    -3695.11778635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14480924
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748828 eV

  energy without entropy =      -95.22748828  energy(sigma->0) =      -95.22748828
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3051: real time    0.3059
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   30.9495: real time   31.0498
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0945: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.3559: real time   31.4587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2577922E-06  (-0.1101875E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426200 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82548212
  -exchange      EXHF   =        92.33458124
  -V(xc)+E(xc)   XCENC  =       120.53454972
  PAW double counting   =      3685.42429736    -3695.11768847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14482037
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748854 eV

  energy without entropy =      -95.22748854  energy(sigma->0) =      -95.22748854
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3044: real time    0.3051
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   31.2008: real time   31.3039
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0986: real time    0.0989
    --------------------------------------------
      LOOP:  cpu time   31.6089: real time   31.7130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2008092E-06  (-0.9554590E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426199 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82536252
  -exchange      EXHF   =        92.33458254
  -V(xc)+E(xc)   XCENC  =       120.53449894
  PAW double counting   =      3685.42439371    -3695.11778529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14488983
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748834 eV

  energy without entropy =      -95.22748834  energy(sigma->0) =      -95.22748834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3051: real time    0.3059
    SETDIJ:  cpu time    0.0055: real time    0.0055
    TRIAL :  cpu time   30.9578: real time   31.0581
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.3658: real time   31.4671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1691801E-06  (-0.9488953E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426200 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82549312
  -exchange      EXHF   =        92.33458099
  -V(xc)+E(xc)   XCENC  =       120.53455402
  PAW double counting   =      3685.42426332    -3695.11765440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14481342
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748851 eV

  energy without entropy =      -95.22748851  energy(sigma->0) =      -95.22748851
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3043: real time    0.3053
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   31.2408: real time   31.3421
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0961
    --------------------------------------------
      LOOP:  cpu time   31.6459: real time   31.7484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2080324E-06  (-0.9551986E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426200 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82537158
  -exchange      EXHF   =        92.33458291
  -V(xc)+E(xc)   XCENC  =       120.53450228
  PAW double counting   =      3685.42439109    -3695.11778275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14488436
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748830 eV

  energy without entropy =      -95.22748830  energy(sigma->0) =      -95.22748830
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3040: real time    0.3061
    SETDIJ:  cpu time    0.0048: real time    0.0049
    TRIAL :  cpu time   30.9873: real time   31.0882
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1078: real time    0.1081
    --------------------------------------------
      LOOP:  cpu time   31.4056: real time   31.5089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1840872E-06  (-0.1021879E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426200 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82545863
  -exchange      EXHF   =        92.33458127
  -V(xc)+E(xc)   XCENC  =       120.53454606
  PAW double counting   =      3685.42429399    -3695.11768517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14484011
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748848 eV

  energy without entropy =      -95.22748848  energy(sigma->0) =      -95.22748848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3058: real time    0.3067
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   31.2214: real time   31.3220
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0964
    --------------------------------------------
      LOOP:  cpu time   31.6267: real time   31.7284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7860899E-07  (-0.8170404E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426200 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82539575
  -exchange      EXHF   =        92.33458283
  -V(xc)+E(xc)   XCENC  =       120.53450458
  PAW double counting   =      3685.42439458    -3695.11778623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14486253
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748840 eV

  energy without entropy =      -95.22748840  energy(sigma->0) =      -95.22748840
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3042: real time    0.3051
    SETDIJ:  cpu time    0.0065: real time    0.0066
    TRIAL :  cpu time   30.9637: real time   31.0633
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0956: real time    0.0959
    --------------------------------------------
      LOOP:  cpu time   31.3706: real time   31.4713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9713767E-07  (-0.8900346E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82550544
  -exchange      EXHF   =        92.33458182
  -V(xc)+E(xc)   XCENC  =       120.53455191
  PAW double counting   =      3685.42431109    -3695.11770235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14479964
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748850 eV

  energy without entropy =      -95.22748850  energy(sigma->0) =      -95.22748850
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3051: real time    0.3059
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   31.2253: real time   31.3277
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0963: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   31.6313: real time   31.7347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2446995E-06  (-0.8904306E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426200 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82536485
  -exchange      EXHF   =        92.33458303
  -V(xc)+E(xc)   XCENC  =       120.53450106
  PAW double counting   =      3685.42440928    -3695.11780104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14488986
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748826 eV

  energy without entropy =      -95.22748826  energy(sigma->0) =      -95.22748826
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3042: real time    0.3051
    SETDIJ:  cpu time    0.0080: real time    0.0081
    TRIAL :  cpu time   30.9332: real time   31.0327
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0961
    --------------------------------------------
      LOOP:  cpu time   31.3419: real time   31.4425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2312700E-06  (-0.9308778E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82546206
  -exchange      EXHF   =        92.33458157
  -V(xc)+E(xc)   XCENC  =       120.53454890
  PAW double counting   =      3685.42431935    -3695.11771062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14483975
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748849 eV

  energy without entropy =      -95.22748849  energy(sigma->0) =      -95.22748849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3050: real time    0.3061
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time   31.1714: real time   31.2708
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.5763: real time   31.6771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1102435E-06  (-0.8748430E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426200 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82536139
  -exchange      EXHF   =        92.33458290
  -V(xc)+E(xc)   XCENC  =       120.53450359
  PAW double counting   =      3685.42440018    -3695.11779191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14489587
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748838 eV

  energy without entropy =      -95.22748838  energy(sigma->0) =      -95.22748838
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3044: real time    0.3052
    SETDIJ:  cpu time    0.0064: real time    0.0064
    TRIAL :  cpu time   30.9880: real time   31.0881
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0964: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.3957: real time   31.4970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7316794E-07  (-0.8455598E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82550320
  -exchange      EXHF   =        92.33458205
  -V(xc)+E(xc)   XCENC  =       120.53455182
  PAW double counting   =      3685.42431854    -3695.11770993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14480184
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748845 eV

  energy without entropy =      -95.22748845  energy(sigma->0) =      -95.22748845
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3051: real time    0.3059
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   31.1455: real time   31.2453
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0961
    --------------------------------------------
      LOOP:  cpu time   31.5508: real time   31.6516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1505737E-06  (-0.7927398E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426200 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82533567
  -exchange      EXHF   =        92.33458311
  -V(xc)+E(xc)   XCENC  =       120.53449941
  PAW double counting   =      3685.42442463    -3695.11781643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14491747
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748830 eV

  energy without entropy =      -95.22748830  energy(sigma->0) =      -95.22748830
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3047: real time    0.3056
    SETDIJ:  cpu time    0.0057: real time    0.0057
    TRIAL :  cpu time   31.0949: real time   31.1961
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0956: real time    0.0959
    --------------------------------------------
      LOOP:  cpu time   31.5015: real time   31.6039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1271046E-06  (-0.9259626E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82547831
  -exchange      EXHF   =        92.33458179
  -V(xc)+E(xc)   XCENC  =       120.53454964
  PAW double counting   =      3685.42431971    -3695.11771103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14482434
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748843 eV

  energy without entropy =      -95.22748843  energy(sigma->0) =      -95.22748843
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3053: real time    0.3061
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   31.1635: real time   31.2644
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0964
    --------------------------------------------
      LOOP:  cpu time   31.5707: real time   31.6726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8592997E-07  (-0.8728237E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82538247
  -exchange      EXHF   =        92.33458319
  -V(xc)+E(xc)   XCENC  =       120.53450919
  PAW double counting   =      3685.42441044    -3695.11780222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14488059
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748834 eV

  energy without entropy =      -95.22748834  energy(sigma->0) =      -95.22748834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3040: real time    0.3050
    SETDIJ:  cpu time    0.0054: real time    0.0054
    TRIAL :  cpu time   31.1058: real time   31.2057
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.5116: real time   31.6128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1889894E-06  (-0.7866032E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82545667
  -exchange      EXHF   =        92.33458252
  -V(xc)+E(xc)   XCENC  =       120.53454430
  PAW double counting   =      3685.42437189    -3695.11776343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14484126
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748853 eV

  energy without entropy =      -95.22748853  energy(sigma->0) =      -95.22748853
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3051: real time    0.3060
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   31.1666: real time   31.2663
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0964: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.5743: real time   31.6753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1337362E-06  (-0.6889647E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82533811
  -exchange      EXHF   =        92.33458294
  -V(xc)+E(xc)   XCENC  =       120.53450078
  PAW double counting   =      3685.42441795    -3695.11780974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14491633
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748840 eV

  energy without entropy =      -95.22748840  energy(sigma->0) =      -95.22748840
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3043: real time    0.3052
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   31.0937: real time   31.1940
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0956: real time    0.0959
    --------------------------------------------
      LOOP:  cpu time   31.4995: real time   31.6010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7099834E-07  (-0.6739756E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82553182
  -exchange      EXHF   =        92.33458234
  -V(xc)+E(xc)   XCENC  =       120.53455650
  PAW double counting   =      3685.42433498    -3695.11772638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14477819
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748847 eV

  energy without entropy =      -95.22748847  energy(sigma->0) =      -95.22748847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3053: real time    0.3061
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   31.1465: real time   31.2469
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0977: real time    0.0979
    --------------------------------------------
      LOOP:  cpu time   31.5555: real time   31.6569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1547683E-06  (-0.6614365E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82532304
  -exchange      EXHF   =        92.33458344
  -V(xc)+E(xc)   XCENC  =       120.53449969
  PAW double counting   =      3685.42444823    -3695.11784014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14493060
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748831 eV

  energy without entropy =      -95.22748831  energy(sigma->0) =      -95.22748831
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3048: real time    0.3056
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   31.2415: real time   31.3414
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   31.6469: real time   31.7479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1001545E-06  (-0.6973638E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82545946
  -exchange      EXHF   =        92.33458216
  -V(xc)+E(xc)   XCENC  =       120.53454667
  PAW double counting   =      3685.42434161    -3695.11773303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14484046
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748841 eV

  energy without entropy =      -95.22748841  energy(sigma->0) =      -95.22748841
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3054: real time    0.3062
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   31.0099: real time   31.1098
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0958: real time    0.0961
    --------------------------------------------
      LOOP:  cpu time   31.4170: real time   31.5179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8338702E-08  (-0.6265451E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82537611
  -exchange      EXHF   =        92.33458325
  -V(xc)+E(xc)   XCENC  =       120.53450709
  PAW double counting   =      3685.42441935    -3695.11781117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14488494
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748842 eV

  energy without entropy =      -95.22748842  energy(sigma->0) =      -95.22748842
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3047: real time    0.3055
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   31.2396: real time   31.3387
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1005: real time    0.1007
    --------------------------------------------
      LOOP:  cpu time   31.6492: real time   31.7493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5061247E-07  (-0.7685151E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82551602
  -exchange      EXHF   =        92.33458306
  -V(xc)+E(xc)   XCENC  =       120.53455215
  PAW double counting   =      3685.42438568    -3695.11777727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14479019
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748847 eV

  energy without entropy =      -95.22748847  energy(sigma->0) =      -95.22748847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3100: real time    0.3107
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   30.9049: real time   31.0045
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0958: real time    0.0960
    --------------------------------------------
      LOOP:  cpu time   31.3131: real time   31.4137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1142944E-06  (-0.1041345E-06)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82530237
  -exchange      EXHF   =        92.33458331
  -V(xc)+E(xc)   XCENC  =       120.53449207
  PAW double counting   =      3685.42445087    -3695.11784277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14494358
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748836 eV

  energy without entropy =      -95.22748836  energy(sigma->0) =      -95.22748836
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3046: real time    0.3055
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   31.1364: real time   31.2373
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.5417: real time   31.6436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7641074E-07  (-0.9105103E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82555270
  -exchange      EXHF   =        92.33458248
  -V(xc)+E(xc)   XCENC  =       120.53455569
  PAW double counting   =      3685.42434431    -3695.11773571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14475661
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748843 eV

  energy without entropy =      -95.22748843  energy(sigma->0) =      -95.22748843
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3054: real time    0.3061
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   30.9036: real time   31.0027
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.3107: real time   31.4108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9320274E-07  (-0.3139485E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82539561
  -exchange      EXHF   =        92.33458374
  -V(xc)+E(xc)   XCENC  =       120.53451113
  PAW double counting   =      3685.42443958    -3695.11783150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14486980
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748834 eV

  energy without entropy =      -95.22748834  energy(sigma->0) =      -95.22748834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3050: real time    0.3058
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   31.1227: real time   31.2224
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0966: real time    0.0969
    --------------------------------------------
      LOOP:  cpu time   31.5285: real time   31.6293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4907633E-07  (-0.2331620E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82547138
  -exchange      EXHF   =        92.33458342
  -V(xc)+E(xc)   XCENC  =       120.53453408
  PAW double counting   =      3685.42441939    -3695.11781114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14481688
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748839 eV

  energy without entropy =      -95.22748839  energy(sigma->0) =      -95.22748839
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3055: real time    0.3062
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   30.8767: real time   30.9787
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.2835: real time   31.3865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2624029E-07  (-0.1322836E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82545558
  -exchange      EXHF   =        92.33458379
  -V(xc)+E(xc)   XCENC  =       120.53452326
  PAW double counting   =      3685.42446222    -3695.11785407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14482216
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748842 eV

  energy without entropy =      -95.22748842  energy(sigma->0) =      -95.22748842
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3056: real time    0.3064
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time   31.1043: real time   31.2099
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.5092: real time   31.6158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7364679E-07  (-0.1430073E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82545443
  -exchange      EXHF   =        92.33458356
  -V(xc)+E(xc)   XCENC  =       120.53453423
  PAW double counting   =      3685.42444830    -3695.11784010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14483402
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748834 eV

  energy without entropy =      -95.22748834  energy(sigma->0) =      -95.22748834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3041: real time    0.3052
    SETDIJ:  cpu time    0.0056: real time    0.0056
    TRIAL :  cpu time   30.8891: real time   30.9907
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.2954: real time   31.3982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7681592E-08  (-0.3954365E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82539287
  -exchange      EXHF   =        92.33458357
  -V(xc)+E(xc)   XCENC  =       120.53450313
  PAW double counting   =      3685.42446922    -3695.11786112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14486439
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748835 eV

  energy without entropy =      -95.22748835  energy(sigma->0) =      -95.22748835
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3055: real time    0.3062
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   31.1118: real time   31.2135
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.5166: real time   31.6194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1665799E-06  (-0.5583096E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82564127
  -exchange      EXHF   =        92.33458384
  -V(xc)+E(xc)   XCENC  =       120.53455846
  PAW double counting   =      3685.42442165    -3695.11781327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14467204
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748852 eV

  energy without entropy =      -95.22748852  energy(sigma->0) =      -95.22748852
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3048: real time    0.3055
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   30.9182: real time   31.0207
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0957: real time    0.0959
    --------------------------------------------
      LOOP:  cpu time   31.3245: real time   31.4280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1982635E-06  (-0.7362811E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82536576
  -exchange      EXHF   =        92.33458411
  -V(xc)+E(xc)   XCENC  =       120.53449832
  PAW double counting   =      3685.42449801    -3695.11789000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14488712
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748832 eV

  energy without entropy =      -95.22748832  energy(sigma->0) =      -95.22748832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3070: real time    0.3078
    SETDIJ:  cpu time    0.0008: real time    0.0008
    TRIAL :  cpu time   30.9956: real time   31.0976
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0976: real time    0.0980
    --------------------------------------------
      LOOP:  cpu time   31.4027: real time   31.5058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1743642E-06  (-0.8064415E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82553883
  -exchange      EXHF   =        92.33458342
  -V(xc)+E(xc)   XCENC  =       120.53454952
  PAW double counting   =      3685.42442334    -3695.11781499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14476506
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748849 eV

  energy without entropy =      -95.22748849  energy(sigma->0) =      -95.22748849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3044: real time    0.3056
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   30.8712: real time   30.9730
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0973: real time    0.0976
    --------------------------------------------
      LOOP:  cpu time   31.2788: real time   31.3821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7366134E-07  (-0.6278641E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82539072
  -exchange      EXHF   =        92.33458381
  -V(xc)+E(xc)   XCENC  =       120.53450607
  PAW double counting   =      3685.42447170    -3695.11786360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14486979
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748842 eV

  energy without entropy =      -95.22748842  energy(sigma->0) =      -95.22748842
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3054: real time    0.3063
    SETDIJ:  cpu time    0.0132: real time    0.0132
    TRIAL :  cpu time   30.9653: real time   31.0656
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0966
    --------------------------------------------
      LOOP:  cpu time   31.3817: real time   31.4833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3479909E-07  (-0.5422438E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82552574
  -exchange      EXHF   =        92.33458360
  -V(xc)+E(xc)   XCENC  =       120.53454614
  PAW double counting   =      3685.42441909    -3695.11781084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14477482
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748845 eV

  energy without entropy =      -95.22748845  energy(sigma->0) =      -95.22748845
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3035: real time    0.3054
    SETDIJ:  cpu time    0.0049: real time    0.0050
    TRIAL :  cpu time   30.8806: real time   30.9827
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   31.2858: real time   31.3901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1257117E-06  (-0.2625179E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82539568
  -exchange      EXHF   =        92.33458397
  -V(xc)+E(xc)   XCENC  =       120.53451143
  PAW double counting   =      3685.42447170    -3695.11786367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14487019
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748833 eV

  energy without entropy =      -95.22748833  energy(sigma->0) =      -95.22748833
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3054: real time    0.3064
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   30.9370: real time   31.0372
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.3433: real time   31.4448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8148390E-07  (-0.1817327E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82549844
  -exchange      EXHF   =        92.33458377
  -V(xc)+E(xc)   XCENC  =       120.53453807
  PAW double counting   =      3685.42443726    -3695.11782909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14479408
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748841 eV

  energy without entropy =      -95.22748841  energy(sigma->0) =      -95.22748841
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3047: real time    0.3055
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   30.8233: real time   30.9244
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.2287: real time   31.3309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1934541E-07  (-0.3947301E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82544096
  -exchange      EXHF   =        92.33458398
  -V(xc)+E(xc)   XCENC  =       120.53451152
  PAW double counting   =      3685.42447070    -3695.11786265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14482509
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748839 eV

  energy without entropy =      -95.22748839  energy(sigma->0) =      -95.22748839
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3056: real time    0.3063
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   30.9107: real time   31.0092
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.3173: real time   31.4168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1794638E-06  (-0.5706690E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82557975
  -exchange      EXHF   =        92.33458429
  -V(xc)+E(xc)   XCENC  =       120.53454542
  PAW double counting   =      3685.42446531    -3695.11785712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14472083
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748857 eV

  energy without entropy =      -95.22748857  energy(sigma->0) =      -95.22748857
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3046: real time    0.3054
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   31.0036: real time   31.1011
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1044: real time    0.1047
    --------------------------------------------
      LOOP:  cpu time   31.4178: real time   31.5163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1075227E-06  (-0.5435043E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82544238
  -exchange      EXHF   =        92.33458443
  -V(xc)+E(xc)   XCENC  =       120.53450381
  PAW double counting   =      3685.42451021    -3695.11790224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14481641
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748846 eV

  energy without entropy =      -95.22748846  energy(sigma->0) =      -95.22748846
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3055: real time    0.3063
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   30.7529: real time   30.8496
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.1596: real time   31.2573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1826993E-07  (-0.5175212E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82560306
  -exchange      EXHF   =        92.33458418
  -V(xc)+E(xc)   XCENC  =       120.53455171
  PAW double counting   =      3685.42445328    -3695.11784508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14470362
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748848 eV

  energy without entropy =      -95.22748848  energy(sigma->0) =      -95.22748848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3047: real time    0.3055
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   30.9450: real time   31.0407
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.3495: real time   31.4463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1433841E-06  (-0.2553743E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82539688
  -exchange      EXHF   =        92.33458423
  -V(xc)+E(xc)   XCENC  =       120.53450873
  PAW double counting   =      3685.42450934    -3695.11790135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14486652
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748834 eV

  energy without entropy =      -95.22748834  energy(sigma->0) =      -95.22748834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3053: real time    0.3063
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   30.7139: real time   30.8121
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   31.1207: real time   31.2202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9132236E-08  (-0.1366981E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82550894
  -exchange      EXHF   =        92.33458396
  -V(xc)+E(xc)   XCENC  =       120.53454056
  PAW double counting   =      3685.42445684    -3695.11784868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14478620
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748835 eV

  energy without entropy =      -95.22748835  energy(sigma->0) =      -95.22748835
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3046: real time    0.3056
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   30.9777: real time   31.0725
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   31.3824: real time   31.4785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5955917E-07  (-0.6652678E-08)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82539017
  -exchange      EXHF   =        92.33458386
  -V(xc)+E(xc)   XCENC  =       120.53452137
  PAW double counting   =      3685.42447726    -3695.11786920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14488563
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748841 eV

  energy without entropy =      -95.22748841  energy(sigma->0) =      -95.22748841
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3056: real time    0.3063
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   30.7470: real time   30.8414
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0963: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.1542: real time   31.2497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8725692E-08  (-0.1018242E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82540876
  -exchange      EXHF   =        92.33458372
  -V(xc)+E(xc)   XCENC  =       120.53452288
  PAW double counting   =      3685.42445151    -3695.11784341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14486845
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748841 eV

  energy without entropy =      -95.22748841  energy(sigma->0) =      -95.22748841
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3047: real time    0.3055
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time   30.9467: real time   31.0432
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.3514: real time   31.4490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5324318E-07  (-0.9999220E-08)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82551903
  -exchange      EXHF   =        92.33458436
  -V(xc)+E(xc)   XCENC  =       120.53453029
  PAW double counting   =      3685.42447992    -3695.11787185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14476627
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748847 eV

  energy without entropy =      -95.22748847  energy(sigma->0) =      -95.22748847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3046: real time    0.3065
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   30.7384: real time   30.8331
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0964
    --------------------------------------------
      LOOP:  cpu time   31.1445: real time   31.2413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5003631E-07  (-0.2314519E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82552074
  -exchange      EXHF   =        92.33458468
  -V(xc)+E(xc)   XCENC  =       120.53452790
  PAW double counting   =      3685.42450379    -3695.11789579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14476236
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748842 eV

  energy without entropy =      -95.22748842  energy(sigma->0) =      -95.22748842
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3049: real time    0.3056
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   30.9512: real time   31.0475
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.3561: real time   31.4534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4635694E-07  (-0.6511801E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82548846
  -exchange      EXHF   =        92.33458466
  -V(xc)+E(xc)   XCENC  =       120.53451819
  PAW double counting   =      3685.42453042    -3695.11792242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14478488
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748837 eV

  energy without entropy =      -95.22748837  energy(sigma->0) =      -95.22748837
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3056: real time    0.3064
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   30.7515: real time   30.8462
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0983: real time    0.0985
    --------------------------------------------
      LOOP:  cpu time   31.1610: real time   31.2567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1797926E-06  (-0.9204511E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82559173
  -exchange      EXHF   =        92.33458467
  -V(xc)+E(xc)   XCENC  =       120.53453730
  PAW double counting   =      3685.42450737    -3695.11789927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14470100
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748855 eV

  energy without entropy =      -95.22748855  energy(sigma->0) =      -95.22748855
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3132: real time    0.3139
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   30.9620: real time   31.0583
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.3738: real time   31.4711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1260173E-06  (-0.7315326E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82551487
  -exchange      EXHF   =        92.33458513
  -V(xc)+E(xc)   XCENC  =       120.53452885
  PAW double counting   =      3685.42455876    -3695.11795081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14476958
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748842 eV

  energy without entropy =      -95.22748842  energy(sigma->0) =      -95.22748842
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3042: real time    0.3065
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   30.7367: real time   30.8315
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.1416: real time   31.2390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7173458E-07  (-0.7451167E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82544284
  -exchange      EXHF   =        92.33458453
  -V(xc)+E(xc)   XCENC  =       120.53451373
  PAW double counting   =      3685.42454238    -3695.11793440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14482601
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748850 eV

  energy without entropy =      -95.22748850  energy(sigma->0) =      -95.22748850
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3056: real time    0.3064
    SETDIJ:  cpu time    0.0014: real time    0.0014
    TRIAL :  cpu time   30.9604: real time   31.0652
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.3651: real time   31.4709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5123411E-07  (-0.8216301E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82552954
  -exchange      EXHF   =        92.33458398
  -V(xc)+E(xc)   XCENC  =       120.53453645
  PAW double counting   =      3685.42446467    -3695.11785652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14476159
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748844 eV

  energy without entropy =      -95.22748844  energy(sigma->0) =      -95.22748844
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3049: real time    0.3057
    SETDIJ:  cpu time    0.0052: real time    0.0052
    TRIAL :  cpu time   30.8074: real time   30.9002
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.2141: real time   31.3080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2952356E-07  (-0.4877478E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82552776
  -exchange      EXHF   =        92.33458505
  -V(xc)+E(xc)   XCENC  =       120.53453104
  PAW double counting   =      3685.42453242    -3695.11792448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14475886
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748847 eV

  energy without entropy =      -95.22748847  energy(sigma->0) =      -95.22748847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3054: real time    0.3064
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   30.9433: real time   31.0400
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1086: real time    0.1089
    --------------------------------------------
      LOOP:  cpu time   31.3607: real time   31.4587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1158887E-06  (-0.2321934E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82545051
  -exchange      EXHF   =        92.33458477
  -V(xc)+E(xc)   XCENC  =       120.53451907
  PAW double counting   =      3685.42453659    -3695.11792865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14482374
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748836 eV

  energy without entropy =      -95.22748836  energy(sigma->0) =      -95.22748836
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3050: real time    0.3059
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   30.8660: real time   30.9575
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.2726: real time   31.3655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1190883E-06  (-0.2141603E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82549040
  -exchange      EXHF   =        92.33458432
  -V(xc)+E(xc)   XCENC  =       120.53453219
  PAW double counting   =      3685.42451101    -3695.11790295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14479675
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748848 eV

  energy without entropy =      -95.22748848  energy(sigma->0) =      -95.22748848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3058: real time    0.3066
    SETDIJ:  cpu time    0.0013: real time    0.0013
    TRIAL :  cpu time   30.9612: real time   31.0579
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0967: real time    0.0969
    --------------------------------------------
      LOOP:  cpu time   31.3668: real time   31.4645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1352914E-06  (-0.2612859E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82546218
  -exchange      EXHF   =        92.33458439
  -V(xc)+E(xc)   XCENC  =       120.53452378
  PAW double counting   =      3685.42450964    -3695.11790162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14481647
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748834 eV

  energy without entropy =      -95.22748834  energy(sigma->0) =      -95.22748834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3049: real time    0.3057
    SETDIJ:  cpu time    0.0060: real time    0.0060
    TRIAL :  cpu time   30.8505: real time   30.9459
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0977: real time    0.0979
    --------------------------------------------
      LOOP:  cpu time   31.2596: real time   31.3560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4885305E-07  (-0.3494039E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82550376
  -exchange      EXHF   =        92.33458457
  -V(xc)+E(xc)   XCENC  =       120.53452257
  PAW double counting   =      3685.42451079    -3695.11790278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14477390
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748839 eV

  energy without entropy =      -95.22748839  energy(sigma->0) =      -95.22748839
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3059: real time    0.3066
    SETDIJ:  cpu time    0.0056: real time    0.0056
    TRIAL :  cpu time   30.9496: real time   31.0454
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0958: real time    0.0960
    --------------------------------------------
      LOOP:  cpu time   31.3585: real time   31.4553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7212748E-07  (-0.4247442E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82558972
  -exchange      EXHF   =        92.33458513
  -V(xc)+E(xc)   XCENC  =       120.53453136
  PAW double counting   =      3685.42452725    -3695.11791928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14469733
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748846 eV

  energy without entropy =      -95.22748846  energy(sigma->0) =      -95.22748846
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3046: real time    0.3056
    SETDIJ:  cpu time    0.0048: real time    0.0048
    TRIAL :  cpu time   30.8243: real time   30.9213
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.2308: real time   31.3290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2931120E-07  (-0.4911672E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82557846
  -exchange      EXHF   =        92.33458541
  -V(xc)+E(xc)   XCENC  =       120.53453222
  PAW double counting   =      3685.42455607    -3695.11794815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14470963
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748843 eV

  energy without entropy =      -95.22748843  energy(sigma->0) =      -95.22748843
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3057: real time    0.3065
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   30.9247: real time   31.0208
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0964: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.3317: real time   31.4290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9883661E-07  (-0.4512343E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82550420
  -exchange      EXHF   =        92.33458517
  -V(xc)+E(xc)   XCENC  =       120.53451991
  PAW double counting   =      3685.42457778    -3695.11796989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14477121
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748834 eV

  energy without entropy =      -95.22748834  energy(sigma->0) =      -95.22748834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3049: real time    0.3056
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   30.8264: real time   30.9219
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0964: real time    0.0966
    --------------------------------------------
      LOOP:  cpu time   31.2326: real time   31.3291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1778967E-06  (-0.3618237E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82549831
  -exchange      EXHF   =        92.33458442
  -V(xc)+E(xc)   XCENC  =       120.53453090
  PAW double counting   =      3685.42452115    -3695.11791311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14478768
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748851 eV

  energy without entropy =      -95.22748851  energy(sigma->0) =      -95.22748851
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3057: real time    0.3065
    SETDIJ:  cpu time    0.1456: real time    0.1460
    TRIAL :  cpu time   30.7797: real time   30.8754
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0963: real time    0.0966
    --------------------------------------------
      LOOP:  cpu time   31.3298: real time   31.4270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8230381E-07  (-0.1929914E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82549074
  -exchange      EXHF   =        92.33458471
  -V(xc)+E(xc)   XCENC  =       120.53452858
  PAW double counting   =      3685.42451862    -3695.11791065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14479306
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748843 eV

  energy without entropy =      -95.22748843  energy(sigma->0) =      -95.22748843
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3048: real time    0.3057
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   30.9773: real time   31.0741
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0963: real time    0.0966
    --------------------------------------------
      LOOP:  cpu time   31.3836: real time   31.4816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5169568E-08  (-0.1664242E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82547809
  -exchange      EXHF   =        92.33458473
  -V(xc)+E(xc)   XCENC  =       120.53452522
  PAW double counting   =      3685.42452683    -3695.11791888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14480235
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748844 eV

  energy without entropy =      -95.22748844  energy(sigma->0) =      -95.22748844
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3057: real time    0.3065
    SETDIJ:  cpu time    0.0036: real time    0.0037
    TRIAL :  cpu time   30.7518: real time   30.8464
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.1590: real time   31.2549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2674506E-07  (-0.2080683E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82549175
  -exchange      EXHF   =        92.33458472
  -V(xc)+E(xc)   XCENC  =       120.53452572
  PAW double counting   =      3685.42452768    -3695.11791972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14478916
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748841 eV

  energy without entropy =      -95.22748841  energy(sigma->0) =      -95.22748841
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3049: real time    0.3057
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   30.9670: real time   31.0639
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0963: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   31.3728: real time   31.4707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1245462E-07  (-0.3563056E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82550191
  -exchange      EXHF   =        92.33458479
  -V(xc)+E(xc)   XCENC  =       120.53452579
  PAW double counting   =      3685.42452580    -3695.11791781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14477918
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748842 eV

  energy without entropy =      -95.22748842  energy(sigma->0) =      -95.22748842
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3057: real time    0.3064
    SETDIJ:  cpu time    0.0039: real time    0.0039
    TRIAL :  cpu time   30.7693: real time   30.8646
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0964: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.1769: real time   31.2731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9794667E-07  (-0.4622804E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82555823
  -exchange      EXHF   =        92.33458514
  -V(xc)+E(xc)   XCENC  =       120.53452807
  PAW double counting   =      3685.42453903    -3695.11793109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14472536
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748832 eV

  energy without entropy =      -95.22748832  energy(sigma->0) =      -95.22748832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3036: real time    0.3057
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   30.9959: real time   31.0930
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0960: real time    0.0962
    --------------------------------------------
      LOOP:  cpu time   31.3993: real time   31.4987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1328535E-06  (-0.4595348E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82558013
  -exchange      EXHF   =        92.33458553
  -V(xc)+E(xc)   XCENC  =       120.53452719
  PAW double counting   =      3685.42457522    -3695.11796734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14470304
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748846 eV

  energy without entropy =      -95.22748846  energy(sigma->0) =      -95.22748846
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3057: real time    0.3064
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time   30.7729: real time   30.8686
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0964
    --------------------------------------------
      LOOP:  cpu time   31.1791: real time   31.2757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8967118E-07  (-0.3722798E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82556106
  -exchange      EXHF   =        92.33458530
  -V(xc)+E(xc)   XCENC  =       120.53452915
  PAW double counting   =      3685.42456483    -3695.11795695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14472376
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748837 eV

  energy without entropy =      -95.22748837  energy(sigma->0) =      -95.22748837
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3047: real time    0.3055
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   31.0082: real time   31.1041
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0963: real time    0.0966
    --------------------------------------------
      LOOP:  cpu time   31.4131: real time   31.5100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7509288E-07  (-0.2228101E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82552020
  -exchange      EXHF   =        92.33458509
  -V(xc)+E(xc)   XCENC  =       120.53452530
  PAW double counting   =      3685.42456816    -3695.11796022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14476068
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748844 eV

  energy without entropy =      -95.22748844  energy(sigma->0) =      -95.22748844
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3056: real time    0.3065
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   30.7722: real time   30.8697
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0968
    --------------------------------------------
      LOOP:  cpu time   31.1791: real time   31.2776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1750050E-07  (-0.1094804E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82554380
  -exchange      EXHF   =        92.33458517
  -V(xc)+E(xc)   XCENC  =       120.53453174
  PAW double counting   =      3685.42455722    -3695.11794933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14474353
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748842 eV

  energy without entropy =      -95.22748842  energy(sigma->0) =      -95.22748842
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3046: real time    0.3054
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   30.9833: real time   31.0796
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0964: real time    0.0966
    --------------------------------------------
      LOOP:  cpu time   31.3885: real time   31.4857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9860605E-07  (-0.2534861E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82546868
  -exchange      EXHF   =        92.33458476
  -V(xc)+E(xc)   XCENC  =       120.53452243
  PAW double counting   =      3685.42453944    -3695.11793148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14480890
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748833 eV

  energy without entropy =      -95.22748833  energy(sigma->0) =      -95.22748833
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time    0.3053: real time    0.3063
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time   30.7552: real time   30.8511
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0968
    --------------------------------------------
      LOOP:  cpu time   31.1616: real time   31.2588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1274325E-06  (-0.5388034E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82550910
  -exchange      EXHF   =        92.33458479
  -V(xc)+E(xc)   XCENC  =       120.53452694
  PAW double counting   =      3685.42453217    -3695.11792421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14477315
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748845 eV

  energy without entropy =      -95.22748845  energy(sigma->0) =      -95.22748845
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time    0.3048: real time    0.3057
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   30.9860: real time   31.0811
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0966: real time    0.0970
    --------------------------------------------
      LOOP:  cpu time   31.3917: real time   31.4881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4795947E-07  (-0.6007926E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82554092
  -exchange      EXHF   =        92.33458515
  -V(xc)+E(xc)   XCENC  =       120.53452839
  PAW double counting   =      3685.42454269    -3695.11793476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14474305
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748841 eV

  energy without entropy =      -95.22748841  energy(sigma->0) =      -95.22748841
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time    0.3047: real time    0.3055
    SETDIJ:  cpu time    0.0046: real time    0.0046
    TRIAL :  cpu time   30.7713: real time   30.8691
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.1776: real time   31.2764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2317347E-07  (-0.3409264E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82554400
  -exchange      EXHF   =        92.33458527
  -V(xc)+E(xc)   XCENC  =       120.53453032
  PAW double counting   =      3685.42455207    -3695.11794418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14474203
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748843 eV

  energy without entropy =      -95.22748843  energy(sigma->0) =      -95.22748843
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time    0.3047: real time    0.3056
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   30.9817: real time   31.0780
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0965: real time    0.0967
    --------------------------------------------
      LOOP:  cpu time   31.3868: real time   31.4841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8400866E-07  (-0.1664389E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82548488
  -exchange      EXHF   =        92.33458489
  -V(xc)+E(xc)   XCENC  =       120.53452448
  PAW double counting   =      3685.42454930    -3695.11794137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14479487
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748834 eV

  energy without entropy =      -95.22748834  energy(sigma->0) =      -95.22748834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time    0.3050: real time    0.3057
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time   30.8267: real time   30.9218
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0963: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   31.2324: real time   31.3285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1045100E-07  (-0.3833862E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82550271
  -exchange      EXHF   =        92.33458492
  -V(xc)+E(xc)   XCENC  =       120.53451965
  PAW double counting   =      3685.42453991    -3695.11793197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14477227
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748836 eV

  energy without entropy =      -95.22748836  energy(sigma->0) =      -95.22748836
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time    0.3062: real time    0.3069
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   30.8419: real time   30.9382
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   31.2466: real time   31.3439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8491588E-07  (-0.4500559E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82560965
  -exchange      EXHF   =        92.33458533
  -V(xc)+E(xc)   XCENC  =       120.53454504
  PAW double counting   =      3685.42454405    -3695.11793608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14469123
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748844 eV

  energy without entropy =      -95.22748844  energy(sigma->0) =      -95.22748844
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time    0.3036: real time    0.3056
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   30.7412: real time   30.8362
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0981: real time    0.0983
    --------------------------------------------
      LOOP:  cpu time   31.1471: real time   31.2442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3299238E-07  (-0.2783158E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82541289
  -exchange      EXHF   =        92.33458475
  -V(xc)+E(xc)   XCENC  =       120.53450763
  PAW double counting   =      3685.42454739    -3695.11793949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14484992
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748841 eV

  energy without entropy =      -95.22748841  energy(sigma->0) =      -95.22748841
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time    0.3047: real time    0.3055
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   30.8063: real time   30.9018
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.2109: real time   31.3074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4403910E-07  (-0.2531375E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82555910
  -exchange      EXHF   =        92.33458482
  -V(xc)+E(xc)   XCENC  =       120.53453971
  PAW double counting   =      3685.42451634    -3695.11790835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14473598
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748845 eV

  energy without entropy =      -95.22748845  energy(sigma->0) =      -95.22748845
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 143)  ---------------------------------------


    POTLOK:  cpu time    0.3047: real time    0.3055
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time   30.6995: real time   30.7947
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0964
    --------------------------------------------
      LOOP:  cpu time   31.1043: real time   31.2005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1749549E-07  (-0.1080621E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82547695
  -exchange      EXHF   =        92.33458477
  -V(xc)+E(xc)   XCENC  =       120.53452012
  PAW double counting   =      3685.42452322    -3695.11791526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14479844
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748843 eV

  energy without entropy =      -95.22748843  energy(sigma->0) =      -95.22748843
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 144)  ---------------------------------------


    POTLOK:  cpu time    0.3048: real time    0.3056
    SETDIJ:  cpu time    0.0059: real time    0.0059
    TRIAL :  cpu time   30.6895: real time   30.7844
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0958: real time    0.0960
    --------------------------------------------
      LOOP:  cpu time   31.0964: real time   31.1924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7320978E-08  (-0.1067454E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82554278
  -exchange      EXHF   =        92.33458514
  -V(xc)+E(xc)   XCENC  =       120.53453869
  PAW double counting   =      3685.42453298    -3695.11792505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14475153
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748844 eV

  energy without entropy =      -95.22748844  energy(sigma->0) =      -95.22748844
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 145)  ---------------------------------------


    POTLOK:  cpu time    0.3047: real time    0.3054
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   30.7261: real time   30.8228
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0958: real time    0.0960
    --------------------------------------------
      LOOP:  cpu time   31.1318: real time   31.2294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9600535E-07  (-0.2381441E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426203 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82538027
  -exchange      EXHF   =        92.33458434
  -V(xc)+E(xc)   XCENC  =       120.53450273
  PAW double counting   =      3685.42451714    -3695.11790920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14487719
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748834 eV

  energy without entropy =      -95.22748834  energy(sigma->0) =      -95.22748834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 146)  ---------------------------------------


    POTLOK:  cpu time    0.3048: real time    0.3056
    SETDIJ:  cpu time    0.0053: real time    0.0054
    TRIAL :  cpu time   30.7072: real time   30.8280
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   31.1138: real time   31.2358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1570438E-06  (-0.2364315E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82568705
  -exchange      EXHF   =        92.33458548
  -V(xc)+E(xc)   XCENC  =       120.53455750
  PAW double counting   =      3685.42452484    -3695.11791689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14462649
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748850 eV

  energy without entropy =      -95.22748850  energy(sigma->0) =      -95.22748850
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 147)  ---------------------------------------


    POTLOK:  cpu time    0.3049: real time    0.3056
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   30.5239: real time   30.7990
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0961: real time    0.0963
    --------------------------------------------
      LOOP:  cpu time   30.9286: real time   31.2046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1377812E-06  (-0.1411619E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82533396
  -exchange      EXHF   =        92.33458418
  -V(xc)+E(xc)   XCENC  =       120.53450786
  PAW double counting   =      3685.42450919    -3695.11790127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14492848
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748836 eV

  energy without entropy =      -95.22748836  energy(sigma->0) =      -95.22748836
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 148)  ---------------------------------------


    POTLOK:  cpu time    0.3047: real time    0.3054
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time   30.6420: real time   30.7689
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0959: real time    0.0961
    --------------------------------------------
      LOOP:  cpu time   31.0467: real time   31.1746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1616809E-07  (-0.1678044E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82545513
  -exchange      EXHF   =        92.33458424
  -V(xc)+E(xc)   XCENC  =       120.53453024
  PAW double counting   =      3685.42448264    -3695.11787461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14482986
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748838 eV

  energy without entropy =      -95.22748838  energy(sigma->0) =      -95.22748838
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 149)  ---------------------------------------


    POTLOK:  cpu time    0.3048: real time    0.3055
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   30.5564: real time   30.8245
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0963: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   30.9614: real time   31.2305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7731614E-07  (-0.1372428E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82549929
  -exchange      EXHF   =        92.33458474
  -V(xc)+E(xc)   XCENC  =       120.53453562
  PAW double counting   =      3685.42450076    -3695.11789279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14479161
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748846 eV

  energy without entropy =      -95.22748846  energy(sigma->0) =      -95.22748846
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 150)  ---------------------------------------


    POTLOK:  cpu time    0.3045: real time    0.3052
    SETDIJ:  cpu time    0.0044: real time    0.0044
    TRIAL :  cpu time   30.6358: real time   30.7318
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0958: real time    0.0961
    --------------------------------------------
      LOOP:  cpu time   31.0411: real time   31.1381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8116194E-07  (-0.1471024E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82537234
  -exchange      EXHF   =        92.33458425
  -V(xc)+E(xc)   XCENC  =       120.53451455
  PAW double counting   =      3685.42449540    -3695.11788745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14489690
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748838 eV

  energy without entropy =      -95.22748838  energy(sigma->0) =      -95.22748838
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 151)  ---------------------------------------


    POTLOK:  cpu time    0.3045: real time    0.3055
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   30.7062: real time   30.8014
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0996: real time    0.0998
    --------------------------------------------
      LOOP:  cpu time   31.1147: real time   31.2111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5628908E-07  (-0.1308050E-07)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426203 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82552286
  -exchange      EXHF   =        92.33458484
  -V(xc)+E(xc)   XCENC  =       120.53453116
  PAW double counting   =      3685.42450037    -3695.11789243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14476362
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748843 eV

  energy without entropy =      -95.22748843  energy(sigma->0) =      -95.22748843
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 152)  ---------------------------------------


    POTLOK:  cpu time    0.3047: real time    0.3056
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time   30.6675: real time   30.7622
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0994: real time    0.0999
    --------------------------------------------
      LOOP:  cpu time   31.0756: real time   31.1716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1242779E-07  (-0.6594072E-08)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82555033
  -exchange      EXHF   =        92.33458528
  -V(xc)+E(xc)   XCENC  =       120.53453209
  PAW double counting   =      3685.42453826    -3695.11793034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14473752
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748845 eV

  energy without entropy =      -95.22748845  energy(sigma->0) =      -95.22748845
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 153)  ---------------------------------------


    POTLOK:  cpu time    0.3049: real time    0.3056
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time   30.7182: real time   30.8189
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0962: real time    0.0966
    --------------------------------------------
      LOOP:  cpu time   31.1229: real time   31.2247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1075978E-07  (-0.4748730E-08)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82544277
  -exchange      EXHF   =        92.33458468
  -V(xc)+E(xc)   XCENC  =       120.53452213
  PAW double counting   =      3685.42453038    -3695.11792251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14483447
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748843 eV

  energy without entropy =      -95.22748843  energy(sigma->0) =      -95.22748843
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 154)  ---------------------------------------


    POTLOK:  cpu time    0.3047: real time    0.3055
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   30.6115: real time   30.7406
    CORREC:  cpu time    0.0002: real time    0.0002
    EDDIAG:  cpu time   30.5803: real time   30.8564
    CHARGE:  cpu time    0.0962: real time    0.0965
    --------------------------------------------
      LOOP:  cpu time   61.5971: real time   62.0033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9217274E-08  (-0.5350996E-08)
 number of electron      40.0000004 magnetization 
 augmentation part        1.4426202 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.86911404
  Ewald energy   TEWEN  =     16013.65010045
  -Hartree energ DENC   =    -17453.82549394
  -exchange      EXHF   =        92.33458518
  -V(xc)+E(xc)   XCENC  =       120.53452797
  PAW double counting   =      3685.42453036    -3695.11792242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -557.14478936
  atomic energy  EATOM  =      1685.04785962
  ---------------------------------------------------
  free energy    TOTEN  =       -95.22748843 eV

  energy without entropy =      -95.22748843  energy(sigma->0) =      -95.22748843
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.5300


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -56.2839       2 -56.2839       3 -56.2839       4 -56.2840       5 -37.5983
       6 -37.5982       7 -37.5982       8 -37.5982       9 -68.0652      10 -68.0652
      11 -68.0652      12 -68.0652
 
 
 
 E-fermi :  -4.0215     XC(G=0):  -1.5593     alpha+bet : -1.6722


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1263      2.00000
      2     -23.4600      2.00000
      3     -22.7139      2.00000
      4     -22.4943      2.00000
      5     -19.0243      2.00000
      6     -17.2227      2.00000
      7     -16.6929      2.00000
      8     -14.9641      2.00000
      9     -14.0667      2.00000
     10     -13.5042      2.00000
     11     -12.5937      2.00000
     12     -12.4097      2.00000
     13     -11.2985      2.00000
     14     -10.7714      2.00000
     15      -9.5738      2.00000
     16      -8.7463      2.00000
     17      -6.2243      2.00000
     18      -5.0162      2.00000
     19      -4.6951      2.00000
     20      -4.1282      2.00000
     21       0.8876      0.00000
     22       0.9458      0.00000
     23       1.3946      0.00000
     24       1.6476      0.00000
     25       2.0497      0.00000
     26       2.5160      0.00000
     27       3.8162      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.6703      2.00000
      2     -24.2370      2.00000
      3     -23.1420      2.00000
      4     -22.5204      2.00000
      5     -18.4291      2.00000
      6     -17.9258      2.00000
      7     -16.8206      2.00000
      8     -14.4303      2.00000
      9     -13.7364      2.00000
     10     -12.2340      2.00000
     11     -12.1276      2.00000
     12     -11.6250      2.00000
     13     -11.3335      2.00000
     14     -11.1078      2.00000
     15     -10.2795      2.00000
     16      -9.3123      2.00000
     17      -5.9430      2.00000
     18      -5.5311      2.00000
     19      -5.3275      2.00000
     20      -4.5126      2.00000
     21       1.3443      0.00000
     22       1.4834      0.00000
     23       1.9808      0.00000
     24       2.2175      0.00000
     25       2.6198      0.00000
     26       3.0653      0.00000
     27       3.6694      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3284      2.00000
      2     -26.3284      2.00000
      3     -22.5116      2.00000
      4     -22.5115      2.00000
      5     -19.1224      2.00000
      6     -19.1222      2.00000
      7     -13.9836      2.00000
      8     -13.9835      2.00000
      9     -13.2053      2.00000
     10     -13.2053      2.00000
     11     -12.1318      2.00000
     12     -12.1318      2.00000
     13     -10.4151      2.00000
     14     -10.4150      2.00000
     15     -10.2153      2.00000
     16     -10.2153      2.00000
     17      -6.1177      2.00000
     18      -6.1174      2.00000
     19      -5.2506      2.00000
     20      -5.2505      2.00000
     21       2.8177      0.00000
     22       2.8178      0.00000
     23       3.1358      0.00000
     24       3.1359      0.00000
     25       3.7468      0.00000
     26       3.9466      0.00000
     27       3.9467      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.7615      2.00000
      2     -25.0641      2.00000
      3     -22.2081      2.00000
      4     -21.5105      2.00000
      5     -18.9032      2.00000
      6     -18.5350      2.00000
      7     -15.0752      2.00000
      8     -14.8960      2.00000
      9     -14.8835      2.00000
     10     -13.8682      2.00000
     11     -12.5077      2.00000
     12     -11.2772      2.00000
     13     -11.2139      2.00000
     14     -10.3625      2.00000
     15     -10.2706      2.00000
     16      -8.6829      2.00000
     17      -6.4146      2.00000
     18      -5.1752      2.00000
     19      -5.0260      2.00000
     20      -4.4630      2.00000
     21       1.2626      0.00000
     22       1.3298      0.00000
     23       1.8915      0.00000
     24       2.1350      0.00000
     25       2.4984      0.00000
     26       2.9828      0.00000
     27       3.4119      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.3088      2.00000
      2     -24.6563      2.00000
      3     -23.9138      2.00000
      4     -22.0798      2.00000
      5     -18.8847      2.00000
      6     -17.0037      2.00000
      7     -16.3754      2.00000
      8     -14.1880      2.00000
      9     -13.7736      2.00000
     10     -13.0174      2.00000
     11     -12.8349      2.00000
     12     -11.1617      2.00000
     13     -11.0466      2.00000
     14     -10.4103      2.00000
     15     -10.2181      2.00000
     16      -9.2249      2.00000
     17      -6.3161      2.00000
     18      -5.6338      2.00000
     19      -5.5780      2.00000
     20      -4.9061      2.00000
     21       1.7377      0.00000
     22       1.8372      0.00000
     23       2.4768      0.00000
     24       2.7113      0.00000
     25       3.0516      0.00000
     26       3.5411      0.00000
     27       3.8834      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -25.9786      2.00000
      2     -25.9786      2.00000
      3     -23.5124      2.00000
      4     -23.5124      2.00000
      5     -18.0877      2.00000
      6     -18.0877      2.00000
      7     -14.8316      2.00000
      8     -14.8315      2.00000
      9     -12.5646      2.00000
     10     -12.5646      2.00000
     11     -11.8183      2.00000
     12     -11.8182      2.00000
     13     -10.3956      2.00000
     14     -10.3955      2.00000
     15     -10.3014      2.00000
     16     -10.3013      2.00000
     17      -6.2507      2.00000
     18      -6.2505      2.00000
     19      -5.7494      2.00000
     20      -5.7493      2.00000
     21       3.2143      0.00000
     22       3.2144      0.00000
     23       3.4043      0.00000
     24       3.4044      0.00000
     25       4.2397      0.00000
     26       4.4572      0.00000
     27       4.4572      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -27.3088      2.00000
      2     -24.6563      2.00000
      3     -23.9138      2.00000
      4     -22.0798      2.00000
      5     -18.8847      2.00000
      6     -17.0037      2.00000
      7     -16.3754      2.00000
      8     -14.1880      2.00000
      9     -13.7736      2.00000
     10     -13.0175      2.00000
     11     -12.8348      2.00000
     12     -11.1616      2.00000
     13     -11.0466      2.00000
     14     -10.4104      2.00000
     15     -10.2181      2.00000
     16      -9.2250      2.00000
     17      -6.3162      2.00000
     18      -5.6337      2.00000
     19      -5.5781      2.00000
     20      -4.9061      2.00000
     21       1.7377      0.00000
     22       1.8372      0.00000
     23       2.4768      0.00000
     24       2.7113      0.00000
     25       3.0516      0.00000
     26       3.5411      0.00000
     27       3.8834      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -26.6992      2.00000
      2     -26.6991      2.00000
      3     -21.5166      2.00000
      4     -21.5165      2.00000
      5     -18.8559      2.00000
      6     -18.8559      2.00000
      7     -15.5190      2.00000
      8     -15.5189      2.00000
      9     -13.3740      2.00000
     10     -13.3739      2.00000
     11     -12.2100      2.00000
     12     -12.2098      2.00000
     13     -10.7928      2.00000
     14     -10.7925      2.00000
     15      -9.2128      2.00000
     16      -9.2127      2.00000
     17      -6.0175      2.00000
     18      -6.0174      2.00000
     19      -5.1085      2.00000
     20      -5.1084      2.00000
     21       2.3855      0.00000
     22       2.3908      0.00000
     23       2.7603      0.00000
     24       2.7665      0.00000
     25       3.4102      0.00000
     26       3.4102      0.00000
     27       3.6273      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -26.2584      2.00000
      2     -26.2584      2.00000
      3     -23.0235      2.00000
      4     -23.0235      2.00000
      5     -17.8872      2.00000
      6     -17.8872      2.00000
      7     -14.6476      2.00000
      8     -14.6476      2.00000
      9     -13.9966      2.00000
     10     -13.9966      2.00000
     11     -11.7813      2.00000
     12     -11.7811      2.00000
     13     -10.6083      2.00000
     14     -10.6082      2.00000
     15      -9.3623      2.00000
     16      -9.3622      2.00000
     17      -6.3615      2.00000
     18      -6.3614      2.00000
     19      -5.5560      2.00000
     20      -5.5560      2.00000
     21       2.9021      0.00000
     22       2.9065      0.00000
     23       3.2201      0.00000
     24       3.2250      0.00000
     25       3.9899      0.00000
     26       4.0810      0.00000
     27       4.2814      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.9728      2.00000
      2     -24.9727      2.00000
      3     -24.9727      2.00000
      4     -24.9726      2.00000
      5     -16.4167      2.00000
      6     -16.4167      2.00000
      7     -16.4166      2.00000
      8     -16.4166      2.00000
      9     -11.5761      2.00000
     10     -11.5761      2.00000
     11     -11.5760      2.00000
     12     -11.5760      2.00000
     13     -10.5106      2.00000
     14     -10.5106      2.00000
     15     -10.5105      2.00000
     16     -10.5104      2.00000
     17      -6.4117      2.00000
     18      -6.4116      2.00000
     19      -6.4116      2.00000
     20      -6.4115      2.00000
     21       4.3498      0.00000
     22       4.3507      0.00000
     23       4.3541      0.00000
     24       4.3607      0.00000
     25       4.6402      0.00000
     26       4.6414      0.00000
     27       4.6434      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
 10.053  13.365  -0.002   0.005  -0.002   0.007  -0.016   0.005
 13.365  17.768  -0.003   0.007  -0.002   0.010  -0.021   0.007
 -0.002  -0.003  -4.343  -0.001   0.001   8.523   0.003  -0.002
  0.005   0.007  -0.001  -4.341  -0.000   0.003   8.517   0.001
 -0.002  -0.002   0.001  -0.000  -4.344  -0.002   0.001   8.524
  0.007   0.010   8.523   0.003  -0.002 -18.852  -0.007   0.003
 -0.016  -0.021   0.003   8.517   0.001  -0.007 -18.839  -0.003
  0.005   0.007  -0.002   0.001   8.524   0.003  -0.003 -18.855
 total augmentation occupancy for first ion, spin component:           1
  7.269  -3.206  -0.095   0.091  -0.008  -0.025   0.033  -0.007
 -3.206   1.508   0.095  -0.135   0.035   0.017  -0.025   0.006
 -0.095   0.095   1.525  -0.071   0.009   0.139   0.004  -0.003
  0.091  -0.135  -0.071   1.612  -0.053   0.004   0.129   0.002
 -0.008   0.035   0.009  -0.053   1.495  -0.003   0.002   0.139
 -0.025   0.017   0.139   0.004  -0.003   0.015   0.001  -0.001
  0.033  -0.025   0.004   0.129   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.139  -0.001   0.001   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0157: real time    0.0158
    FORHF :  cpu time   31.3308: real time   31.4660
    FORNL :  cpu time    0.0543: real time    0.0546
    STRESS:  cpu time    0.1936: real time    0.1944
    FORCOR:  cpu time    0.3126: real time    0.3135
    OFIELD:  cpu time    0.0009: real time    0.0009

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

         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)   -1.46098

 E6    (eV) :    -0.7251
 E8    (eV) :    -0.7358
 % E8        : 50.37
    FORVDW:  cpu time    0.0389: real time    0.0393

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.86911    13.86911    13.86911
  Ewald   17279.57043 17117.05715-18382.97884     0.00375    -0.00063     0.00457
  Hartree 17318.31282 17229.22467-17093.71197     0.00074     0.00013     0.00015
  E(xc)    -130.96175  -131.15957  -132.14067     0.00003    -0.00001     0.00007
  Local  -35045.33888-34803.39606 34979.04999    -0.00375     0.00026    -0.00361
  n-local   -71.44196   -74.52832   -82.76222     0.00000    -0.00002     0.00011
  augment     2.51181     2.92085     4.29627    -0.00001     0.00002    -0.00007
  Kinetic   671.95534   684.69674   732.04684    -0.00065     0.00057    -0.00350
  Fock      -36.99638   -37.16362   -37.45298    -0.00002    -0.00000    -0.00007
  vdW        -1.48081    -1.52221    -0.35991     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00027    -0.00126    -0.14438     0.00010     0.00031    -0.00236
  in kB      -0.00084    -0.00393    -0.45037     0.00032     0.00098    -0.00736
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      513.63
      direct lattice vectors                 reciprocal lattice vectors
     3.985514999 -0.000001892  0.000000000     0.250908603  0.000000123  0.000000000
    -0.000002114  4.295766241  0.000000000     0.000000111  0.232787341  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     3.985514999  4.295766241 30.000000000     0.250908603  0.232787341  0.033333333


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.676E+01 -.333E+02 0.305E+03   0.843E+01 0.357E+02 -.309E+03   -.160E+01 -.227E+01 0.462E+01
   -.676E+01 0.333E+02 -.305E+03   0.843E+01 -.357E+02 0.309E+03   -.160E+01 0.227E+01 -.462E+01
   -.676E+01 -.333E+02 -.305E+03   0.843E+01 0.357E+02 0.309E+03   -.160E+01 -.227E+01 -.462E+01
   -.676E+01 0.333E+02 0.305E+03   0.843E+01 -.357E+02 -.309E+03   -.160E+01 0.227E+01 0.462E+01
   -.102E+02 -.215E+02 0.182E+03   0.118E+02 0.238E+02 -.188E+03   -.155E+01 -.226E+01 0.530E+01
   -.102E+02 0.215E+02 -.182E+03   0.118E+02 -.238E+02 0.188E+03   -.155E+01 0.226E+01 -.530E+01
   -.102E+02 -.215E+02 -.182E+03   0.118E+02 0.238E+02 0.188E+03   -.155E+01 -.226E+01 -.530E+01
   -.102E+02 0.214E+02 0.182E+03   0.118E+02 -.238E+02 -.188E+03   -.155E+01 0.226E+01 0.530E+01
   0.126E+02 -.379E+02 0.324E+03   -.203E+02 0.489E+02 -.342E+03   0.711E+01 -.102E+02 0.161E+02
   0.126E+02 0.379E+02 -.324E+03   -.203E+02 -.489E+02 0.342E+03   0.712E+01 0.102E+02 -.161E+02
   0.126E+02 -.379E+02 -.324E+03   -.203E+02 0.489E+02 0.342E+03   0.711E+01 -.102E+02 -.161E+02
   0.126E+02 0.379E+02 0.324E+03   -.203E+02 -.489E+02 -.342E+03   0.712E+01 0.102E+02 0.161E+02
 -----------------------------------------------------------------------------------------------
   -.176E+02 0.647E-03 0.803E-04   0.142E-13 -.711E-14 0.171E-12   0.158E+02 -.793E-03 0.298E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30099      3.86292     29.52730         0.000217      0.000263      0.000128
      0.30825      0.33026      0.72561         0.000168     -0.000210     -0.000279
      2.30101      1.71504      0.72559         0.000138      0.000272     -0.000188
      0.30823      2.47814     29.52726         0.000169     -0.000225      0.000302
      2.58928      4.27141     28.55647        -0.000247     -0.000078     -0.000147
      0.59663      4.21763      1.69646        -0.000797     -0.000179      0.000014
      2.58939      2.12349      1.69641        -0.000914      0.000134      0.000244
      0.59648      2.06975     28.55637        -0.000056     -0.000182      0.000174
      0.84036      3.81800     29.62164         0.000330      0.000511     -0.000007
      2.83312      0.37517      0.63129         0.000306     -0.000371     -0.000314
      0.84037      1.67011      0.63123         0.000305      0.000470     -0.000040
      2.83311      2.52306     29.62160         0.000381     -0.000405      0.000113
 -----------------------------------------------------------------------------------
    total drift:                                0.000303     -0.000155      0.000379


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -96.68847167 eV

  energy  without entropy=      -96.68847167  energy(sigma->0) =      -96.68847167
  enthalpy is  TOTEN    =       -96.68815109 eV   P V=        0.00032058



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


    POTLOK:  cpu time    0.3098: real time    0.3105


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


     LOOP+:  cpu time 4892.8279: real time 4910.0537
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    83040. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3605. kBytes
   fftplans  :       9311. kBytes
   grid      :      15720. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:       2173. kBytes
   wavefun   :      22224. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4896.476
                            User time (sec):     4795.200
                          System time (sec):      101.276
                         Elapsed time (sec):     4913.740
  
                   Maximum memory used (kb):      161680.
                   Average memory used (kb):           0.
  
                          Minor page faults:       168045
                          Major page faults:            0
                 Voluntary context switches:          599
