 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.10.01  01:21:42
 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                   

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|                                                                             |
|           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: c1 h1 n1                                
  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  0.000  0.000  1.000-   2 1.08   3 1.15
   2  0.000  0.000  0.255-   1 1.08
   3  0.000  0.000  0.729-   1 1.15
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    30.0000000000
 C/A-ratio  =     0.1410775048
  
  Lattice vectors:
  
 A1 = (  30.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  30.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2323251429)


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

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


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


The static configuration has the point symmetry C_4v.


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

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


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


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.059069      2.000000
  0.000000  0.000000  0.118138      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      4 k-points in 1st BZ
 the following      4 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.25000000   1 t-inv F
  0.000000  0.000000  0.250000    0.25000000   2 t-inv F
  0.000000  0.000000  0.500000    0.25000000   3 t-inv F
  0.000000  0.000000 -0.250000    0.25000000   2 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      4   number of bands    NBANDS=      9
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10330
   dimension x,y,z NGX =   280 NGY =  280 NGZ =   40
   dimension x,y,z NGXF=   560 NGYF=  560 NGZF=   80
   support grid    NGXF=   560 NGYF=  560 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  15.52, 15.52, 15.71 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  31.03, 31.03, 31.42 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  c1 h1 n1                                

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

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.  69.19 69.19  9.76*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    500;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      10.0000    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 =  0.28E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

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


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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 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 :     3809.09
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.232325143     0.000000000  0.000000000  0.236276743

  length of vectors
    30.000000000 30.000000000  4.232325143     0.033333333  0.033333333  0.236276743


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      800.00
  volume of cell :     3809.09
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.232325143     0.000000000  0.000000000  0.236276743

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.05906919       0.500
   0.00000000  0.00000000  0.11813837       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.25000000       0.500
   0.00000000  0.00000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.99959992
   0.00000000  0.00000000  0.25512150
   0.00000000  0.00000000  0.72871668
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  4.23063186
   0.00000000  0.00000000  1.07975716
   0.00000000  0.00000000  3.08416591
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  195743
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:  195640
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:  195764

 maximum and minimum number of plane-waves per node :     12431    11934

 maximum number of plane-waves:    195764
 maximum index in each direction: 
   IXMAX=   69   IYMAX=   69   IZMAX=    9
   IXMIN=  -69   IYMIN=  -69   IZMIN=  -10


 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 =216; NGY =216; NGZ = 30

 
 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   :        177.40 KBytes
  max/ min on nodes  :         23.06          0.00

 Maximum index for augmentation-charges in exchange          129
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   229579. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7761. kBytes
   fftplans  :      65219. kBytes
   grid      :     110378. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:         83. kBytes
   wavefun   :      16131. kBytes
 
     INWAV:  cpu time    0.3213: real time    0.3228
 Broyden mixing: mesh for mixing (old mesh)
   NGX =139   NGY =139   NGZ = 19
  (NGX  =560   NGY  =560   NGZ  = 80)
  gives a total of 367099 points

 initial charge density was supplied:
 number of electron      10.0000001 magnetization 
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          561 (set IRDMAX)


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


 initial charge from wavefunction
    FEWALD:  cpu time    0.0030: real time    0.0030


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


    POTLOK:  cpu time    2.1467: real time    2.1525
    SETDIJ:  cpu time    0.0018: real time    0.0019
    TRIAL :  cpu time    3.8278: real time    3.8445
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1758: real time    0.1763
    --------------------------------------------
      LOOP:  cpu time    6.1641: real time    6.1880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2366065E+02  (-0.1515655E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013336 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86962664
  -exchange      EXHF   =        22.12911905
  -V(xc)+E(xc)   XCENC  =        28.55234327
  PAW double counting   =       930.77256079     -933.15071162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38868123
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065186 eV

  energy without entropy =      -23.66065186  energy(sigma->0) =      -23.66065186
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1619: real time    2.1676
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time    3.8199: real time    3.8324
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1750: real time    0.1756
    --------------------------------------------
      LOOP:  cpu time    6.1609: real time    6.1798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4052652E-07  (-0.3150237E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86987725
  -exchange      EXHF   =        22.12912518
  -V(xc)+E(xc)   XCENC  =        28.55238818
  PAW double counting   =       930.77162401     -933.14977472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38848182
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065190 eV

  energy without entropy =      -23.66065190  energy(sigma->0) =      -23.66065190
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1794: real time    2.1849
    SETDIJ:  cpu time    0.0005: real time    0.0005
    TRIAL :  cpu time    3.8258: real time    3.8377
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1753: real time    0.1759
    --------------------------------------------
      LOOP:  cpu time    6.1815: real time    6.1995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5698735E-07  (-0.2779120E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86930370
  -exchange      EXHF   =        22.12911031
  -V(xc)+E(xc)   XCENC  =        28.55233479
  PAW double counting   =       930.76934428     -933.14749311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38898893
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065184 eV

  energy without entropy =      -23.66065184  energy(sigma->0) =      -23.66065184
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1469: real time    2.1534
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8405: real time    3.8510
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1747: real time    0.1771
    --------------------------------------------
      LOOP:  cpu time    6.1631: real time    6.1823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1647826E-06  (-0.1319048E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013332 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86967824
  -exchange      EXHF   =        22.12912053
  -V(xc)+E(xc)   XCENC  =        28.55236438
  PAW double counting   =       930.76877620     -933.14692582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38865324
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065168 eV

  energy without entropy =      -23.66065168  energy(sigma->0) =      -23.66065168
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1743: real time    2.1798
    SETDIJ:  cpu time    0.0004: real time    0.0004
    TRIAL :  cpu time    3.8182: real time    3.8295
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1747: real time    0.1751
    --------------------------------------------
      LOOP:  cpu time    6.1681: real time    6.1853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4691703E-06  (-0.1161363E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86979990
  -exchange      EXHF   =        22.12912371
  -V(xc)+E(xc)   XCENC  =        28.55236534
  PAW double counting   =       930.76830128     -933.14645108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38853601
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065215 eV

  energy without entropy =      -23.66065215  energy(sigma->0) =      -23.66065215
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1725: real time    2.1782
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8290: real time    3.8409
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1760: real time    0.1764
    --------------------------------------------
      LOOP:  cpu time    6.1784: real time    6.1964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2283504E-06  (-0.1670847E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86956302
  -exchange      EXHF   =        22.12911668
  -V(xc)+E(xc)   XCENC  =        28.55236178
  PAW double counting   =       930.76797210     -933.14612083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38876313
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065192 eV

  energy without entropy =      -23.66065192  energy(sigma->0) =      -23.66065192
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1719: real time    2.1775
    SETDIJ:  cpu time    0.0055: real time    0.0055
    TRIAL :  cpu time    3.8731: real time    3.8857
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1748: real time    0.1752
    --------------------------------------------
      LOOP:  cpu time    6.2260: real time    6.2445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1913535E-06  (-0.2272158E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86955627
  -exchange      EXHF   =        22.12911687
  -V(xc)+E(xc)   XCENC  =        28.55235201
  PAW double counting   =       930.76762446     -933.14577344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38875988
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065173 eV

  energy without entropy =      -23.66065173  energy(sigma->0) =      -23.66065173
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1607: real time    2.1674
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time    3.8172: real time    3.8355
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1762: real time    0.1766
    --------------------------------------------
      LOOP:  cpu time    6.1587: real time    6.1842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2418574E-07  (-0.1979207E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86967141
  -exchange      EXHF   =        22.12911983
  -V(xc)+E(xc)   XCENC  =        28.55236076
  PAW double counting   =       930.76781078     -933.14596017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38865606
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065175 eV

  energy without entropy =      -23.66065175  energy(sigma->0) =      -23.66065175
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1717: real time    2.1792
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time    3.8145: real time    3.8261
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1748: real time    0.1752
    --------------------------------------------
      LOOP:  cpu time    6.1648: real time    6.1842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1077743E-06  (-0.1403223E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86966607
  -exchange      EXHF   =        22.12912013
  -V(xc)+E(xc)   XCENC  =        28.55235297
  PAW double counting   =       930.76788484     -933.14603418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38865406
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065186 eV

  energy without entropy =      -23.66065186  energy(sigma->0) =      -23.66065186
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1655: real time    2.1709
    SETDIJ:  cpu time    0.0041: real time    0.0041
    TRIAL :  cpu time    3.8221: real time    3.8338
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1748: real time    0.1752
    --------------------------------------------
      LOOP:  cpu time    6.1670: real time    6.1846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1037529E-07  (-0.1398735E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86975835
  -exchange      EXHF   =        22.12912197
  -V(xc)+E(xc)   XCENC  =        28.55237687
  PAW double counting   =       930.76813942     -933.14628888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38858742
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065187 eV

  energy without entropy =      -23.66065187  energy(sigma->0) =      -23.66065187
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1658: real time    2.1713
    SETDIJ:  cpu time    0.0037: real time    0.0038
    TRIAL :  cpu time    3.8147: real time    3.8269
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1752: real time    0.1756
    --------------------------------------------
      LOOP:  cpu time    6.1603: real time    6.1785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2116129E-06  (-0.1638577E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013332 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86943045
  -exchange      EXHF   =        22.12911297
  -V(xc)+E(xc)   XCENC  =        28.55233540
  PAW double counting   =       930.76773039     -933.14587899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38886549
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065166 eV

  energy without entropy =      -23.66065166  energy(sigma->0) =      -23.66065166
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1506: real time    2.1576
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time    3.8283: real time    3.8386
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1752: real time    0.1756
    --------------------------------------------
      LOOP:  cpu time    6.1585: real time    6.1762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4837598E-06  (-0.1428930E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86985014
  -exchange      EXHF   =        22.12912561
  -V(xc)+E(xc)   XCENC  =        28.55238150
  PAW double counting   =       930.76816576     -933.14631578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38850361
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065214 eV

  energy without entropy =      -23.66065214  energy(sigma->0) =      -23.66065214
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1523: real time    2.1589
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time    3.8167: real time    3.8283
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1832: real time    0.1837
    --------------------------------------------
      LOOP:  cpu time    6.1576: real time    6.1764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4761855E-06  (-0.1251590E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013332 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86952268
  -exchange      EXHF   =        22.12911499
  -V(xc)+E(xc)   XCENC  =        28.55233269
  PAW double counting   =       930.76790586     -933.14605469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38877235
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065167 eV

  energy without entropy =      -23.66065167  energy(sigma->0) =      -23.66065167
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1580: real time    2.1634
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time    3.8131: real time    3.8253
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1750: real time    0.1754
    --------------------------------------------
      LOOP:  cpu time    6.1503: real time    6.1684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4111696E-06  (-0.1247235E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86990889
  -exchange      EXHF   =        22.12912647
  -V(xc)+E(xc)   XCENC  =        28.55239513
  PAW double counting   =       930.76837115     -933.14652100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38845946
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065208 eV

  energy without entropy =      -23.66065208  energy(sigma->0) =      -23.66065208
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1666: real time    2.1721
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time    3.8236: real time    3.8355
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1744: real time    0.1749
    --------------------------------------------
      LOOP:  cpu time    6.1688: real time    6.1866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4769481E-06  (-0.1230221E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013332 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86934096
  -exchange      EXHF   =        22.12911074
  -V(xc)+E(xc)   XCENC  =        28.55232407
  PAW double counting   =       930.76753967     -933.14568814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38894150
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065160 eV

  energy without entropy =      -23.66065160  energy(sigma->0) =      -23.66065160
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1582: real time    2.1649
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time    3.8322: real time    3.8425
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1751: real time    0.1756
    --------------------------------------------
      LOOP:  cpu time    6.1697: real time    6.1871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2888108E-06  (-0.1111981E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86986853
  -exchange      EXHF   =        22.12912534
  -V(xc)+E(xc)   XCENC  =        28.55239066
  PAW double counting   =       930.76826455     -933.14641446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38849396
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065189 eV

  energy without entropy =      -23.66065189  energy(sigma->0) =      -23.66065189
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1665: real time    2.1731
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time    3.8319: real time    3.8448
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1741: real time    0.1745
    --------------------------------------------
      LOOP:  cpu time    6.1766: real time    6.1964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8975690E-07  (-0.1182799E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86949385
  -exchange      EXHF   =        22.12911514
  -V(xc)+E(xc)   XCENC  =        28.55233112
  PAW double counting   =       930.76770690     -933.14585594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38879969
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065180 eV

  energy without entropy =      -23.66065180  energy(sigma->0) =      -23.66065180
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1620: real time    2.1676
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time    3.8167: real time    3.8279
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1747: real time    0.1752
    --------------------------------------------
      LOOP:  cpu time    6.1572: real time    6.1745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3242419E-06  (-0.1177898E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86978712
  -exchange      EXHF   =        22.12912253
  -V(xc)+E(xc)   XCENC  =        28.55239494
  PAW double counting   =       930.76833147     -933.14648073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38857773
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065212 eV

  energy without entropy =      -23.66065212  energy(sigma->0) =      -23.66065212
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1651: real time    2.1706
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time    3.8339: real time    3.8464
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1754: real time    0.1759
    --------------------------------------------
      LOOP:  cpu time    6.1758: real time    6.1941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5783473E-06  (-0.1130091E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86943868
  -exchange      EXHF   =        22.12911351
  -V(xc)+E(xc)   XCENC  =        28.55232558
  PAW double counting   =       930.76749745     -933.14564658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38884733
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065155 eV

  energy without entropy =      -23.66065155  energy(sigma->0) =      -23.66065155
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1396: real time    2.1448
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8226: real time    3.8346
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1740: real time    0.1744
    --------------------------------------------
      LOOP:  cpu time    6.1370: real time    6.1546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3102825E-06  (-0.8943554E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86978029
  -exchange      EXHF   =        22.12912324
  -V(xc)+E(xc)   XCENC  =        28.55237774
  PAW double counting   =       930.76825113     -933.14640059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38856760
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065186 eV

  energy without entropy =      -23.66065186  energy(sigma->0) =      -23.66065186
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1707: real time    2.1771
    SETDIJ:  cpu time    0.0016: real time    0.0016
    TRIAL :  cpu time    3.8115: real time    3.8218
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1745: real time    0.1761
    --------------------------------------------
      LOOP:  cpu time    6.1591: real time    6.1775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5563913E-07  (-0.1065604E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86961284
  -exchange      EXHF   =        22.12911759
  -V(xc)+E(xc)   XCENC  =        28.55235117
  PAW double counting   =       930.76792296     -933.14607199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38870331
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065191 eV

  energy without entropy =      -23.66065191  energy(sigma->0) =      -23.66065191
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1382: real time    2.1438
    SETDIJ:  cpu time    0.0765: real time    0.0767
    TRIAL :  cpu time    3.8174: real time    3.8293
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1745: real time    0.1750
    --------------------------------------------
      LOOP:  cpu time    6.2070: real time    6.2252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2013259E-06  (-0.1210351E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86973495
  -exchange      EXHF   =        22.12912163
  -V(xc)+E(xc)   XCENC  =        28.55237011
  PAW double counting   =       930.76799853     -933.14614812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38860343
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065171 eV

  energy without entropy =      -23.66065171  energy(sigma->0) =      -23.66065171
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1622: real time    2.1675
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time    3.8208: real time    3.8326
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1744: real time    0.1750
    --------------------------------------------
      LOOP:  cpu time    6.1604: real time    6.1781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3249909E-07  (-0.1170980E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86955462
  -exchange      EXHF   =        22.12911674
  -V(xc)+E(xc)   XCENC  =        28.55234858
  PAW double counting   =       930.76789735     -933.14604633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38875797
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065174 eV

  energy without entropy =      -23.66065174  energy(sigma->0) =      -23.66065174
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1584: real time    2.1639
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time    3.8167: real time    3.8286
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1736: real time    0.1741
    --------------------------------------------
      LOOP:  cpu time    6.1529: real time    6.1707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1773218E-06  (-0.1036475E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86974427
  -exchange      EXHF   =        22.12912171
  -V(xc)+E(xc)   XCENC  =        28.55237295
  PAW double counting   =       930.76812705     -933.14627662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38859725
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065192 eV

  energy without entropy =      -23.66065192  energy(sigma->0) =      -23.66065192
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1609: real time    2.1674
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time    3.8128: real time    3.8230
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1741: real time    0.1745
    --------------------------------------------
      LOOP:  cpu time    6.1503: real time    6.1675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1382133E-06  (-0.8060516E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86955482
  -exchange      EXHF   =        22.12911660
  -V(xc)+E(xc)   XCENC  =        28.55235801
  PAW double counting   =       930.76785535     -933.14600434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38876738
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065206 eV

  energy without entropy =      -23.66065206  energy(sigma->0) =      -23.66065206
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1713: real time    2.1783
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8292: real time    3.8404
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1741: real time    0.1745
    --------------------------------------------
      LOOP:  cpu time    6.1755: real time    6.1941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1314274E-06  (-0.7985719E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86959036
  -exchange      EXHF   =        22.12911750
  -V(xc)+E(xc)   XCENC  =        28.55236061
  PAW double counting   =       930.76786353     -933.14601273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38873499
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065193 eV

  energy without entropy =      -23.66065193  energy(sigma->0) =      -23.66065193
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1482: real time    2.1537
    SETDIJ:  cpu time    0.0234: real time    0.0234
    TRIAL :  cpu time    3.8179: real time    3.8294
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1745: real time    0.1750
    --------------------------------------------
      LOOP:  cpu time    6.1645: real time    6.1821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1146952E-07  (-0.9345665E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86963184
  -exchange      EXHF   =        22.12911891
  -V(xc)+E(xc)   XCENC  =        28.55235872
  PAW double counting   =       930.76787746     -933.14602681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38869288
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065191 eV

  energy without entropy =      -23.66065191  energy(sigma->0) =      -23.66065191
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1616: real time    2.1670
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time    3.8226: real time    3.8345
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1743: real time    0.1747
    --------------------------------------------
      LOOP:  cpu time    6.1616: real time    6.1794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928811E-07  (-0.7816179E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86963331
  -exchange      EXHF   =        22.12911862
  -V(xc)+E(xc)   XCENC  =        28.55236648
  PAW double counting   =       930.76799002     -933.14613908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38869918
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065193 eV

  energy without entropy =      -23.66065193  energy(sigma->0) =      -23.66065193
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1391: real time    2.1461
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time    3.8191: real time    3.8294
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1743: real time    0.1747
    --------------------------------------------
      LOOP:  cpu time    6.1358: real time    6.1535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5539221E-07  (-0.9099944E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86963659
  -exchange      EXHF   =        22.12911864
  -V(xc)+E(xc)   XCENC  =        28.55235082
  PAW double counting   =       930.76784290     -933.14599231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38867985
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065188 eV

  energy without entropy =      -23.66065188  energy(sigma->0) =      -23.66065188
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1331: real time    2.1394
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8359: real time    3.8473
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1792: real time    0.1796
    --------------------------------------------
      LOOP:  cpu time    6.1491: real time    6.1671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1018456E-06  (-0.1203114E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86963638
  -exchange      EXHF   =        22.12911875
  -V(xc)+E(xc)   XCENC  =        28.55236556
  PAW double counting   =       930.76803999     -933.14618898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38869523
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065178 eV

  energy without entropy =      -23.66065178  energy(sigma->0) =      -23.66065178
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1436: real time    2.1491
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8291: real time    3.8404
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1746: real time    0.1750
    --------------------------------------------
      LOOP:  cpu time    6.1482: real time    6.1655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1229530E-06  (-0.1301337E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013327 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86969526
  -exchange      EXHF   =        22.12912039
  -V(xc)+E(xc)   XCENC  =        28.55236907
  PAW double counting   =       930.76792214     -933.14607180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38864095
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065190 eV

  energy without entropy =      -23.66065190  energy(sigma->0) =      -23.66065190
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1364: real time    2.1423
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time    3.8226: real time    3.8343
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1746: real time    0.1750
    --------------------------------------------
      LOOP:  cpu time    6.1374: real time    6.1553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2671362E-06  (-0.1293093E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86945124
  -exchange      EXHF   =        22.12911365
  -V(xc)+E(xc)   XCENC  =        28.55234089
  PAW double counting   =       930.76774336     -933.14589212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38885069
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065163 eV

  energy without entropy =      -23.66065163  energy(sigma->0) =      -23.66065163
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1609: real time    2.1678
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time    3.8195: real time    3.8395
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1747
    --------------------------------------------
      LOOP:  cpu time    6.1582: real time    6.1856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5500993E-06  (-0.1075065E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86976385
  -exchange      EXHF   =        22.12912217
  -V(xc)+E(xc)   XCENC  =        28.55237723
  PAW double counting   =       930.76812753     -933.14627711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38858266
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065218 eV

  energy without entropy =      -23.66065218  energy(sigma->0) =      -23.66065218
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1530: real time    2.1678
    SETDIJ:  cpu time    0.0032: real time    0.0033
    TRIAL :  cpu time    3.8120: real time    3.8397
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1738: real time    0.1745
    --------------------------------------------
      LOOP:  cpu time    6.1426: real time    6.1858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4084296E-06  (-0.9848810E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86957242
  -exchange      EXHF   =        22.12911724
  -V(xc)+E(xc)   XCENC  =        28.55234757
  PAW double counting   =       930.76780984     -933.14595898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38873955
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065177 eV

  energy without entropy =      -23.66065177  energy(sigma->0) =      -23.66065177
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1275: real time    2.1413
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time    3.8436: real time    3.8669
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1748: real time    0.1752
    --------------------------------------------
      LOOP:  cpu time    6.1501: real time    6.1876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2771402E-06  (-0.9548405E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86969542
  -exchange      EXHF   =        22.12912015
  -V(xc)+E(xc)   XCENC  =        28.55237026
  PAW double counting   =       930.76806455     -933.14621387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38864224
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065205 eV

  energy without entropy =      -23.66065205  energy(sigma->0) =      -23.66065205
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1629: real time    2.1683
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time    3.8275: real time    3.8390
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1748: real time    0.1752
    --------------------------------------------
      LOOP:  cpu time    6.1682: real time    6.1855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1919489E-08  (-0.1192126E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86961910
  -exchange      EXHF   =        22.12911833
  -V(xc)+E(xc)   XCENC  =        28.55235482
  PAW double counting   =       930.76787132     -933.14602064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38870130
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065205 eV

  energy without entropy =      -23.66065205  energy(sigma->0) =      -23.66065205
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1358: real time    2.1412
    SETDIJ:  cpu time    0.0335: real time    0.0337
    TRIAL :  cpu time    3.8101: real time    3.8217
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1746: real time    0.1750
    --------------------------------------------
      LOOP:  cpu time    6.1545: real time    6.1722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2372353E-06  (-0.1111124E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86963127
  -exchange      EXHF   =        22.12911867
  -V(xc)+E(xc)   XCENC  =        28.55236498
  PAW double counting   =       930.76796568     -933.14611487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38869953
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065182 eV

  energy without entropy =      -23.66065182  energy(sigma->0) =      -23.66065182
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1541: real time    2.1670
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time    3.8289: real time    3.8393
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1739: real time    0.1754
    --------------------------------------------
      LOOP:  cpu time    6.1607: real time    6.1856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6815185E-08  (-0.8617243E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86961514
  -exchange      EXHF   =        22.12911821
  -V(xc)+E(xc)   XCENC  =        28.55234721
  PAW double counting   =       930.76787185     -933.14602122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38869726
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065182 eV

  energy without entropy =      -23.66065182  energy(sigma->0) =      -23.66065182
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1653: real time    2.1707
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time    3.8125: real time    3.8238
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1743: real time    0.1749
    --------------------------------------------
      LOOP:  cpu time    6.1559: real time    6.1731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2630179E-07  (-0.8906075E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86973050
  -exchange      EXHF   =        22.12912108
  -V(xc)+E(xc)   XCENC  =        28.55237981
  PAW double counting   =       930.76814696     -933.14629623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38861748
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065185 eV

  energy without entropy =      -23.66065185  energy(sigma->0) =      -23.66065185
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1631: real time    2.1684
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time    3.8380: real time    3.8494
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1750: real time    0.1755
    --------------------------------------------
      LOOP:  cpu time    6.1798: real time    6.1970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3694277E-07  (-0.1149513E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86954734
  -exchange      EXHF   =        22.12911656
  -V(xc)+E(xc)   XCENC  =        28.55235153
  PAW double counting   =       930.76774328     -933.14589249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38876788
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065181 eV

  energy without entropy =      -23.66065181  energy(sigma->0) =      -23.66065181
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1342: real time    2.1395
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time    3.8309: real time    3.8428
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1744: real time    0.1748
    --------------------------------------------
      LOOP:  cpu time    6.1432: real time    6.1607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7614130E-07  (-0.9785979E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86958489
  -exchange      EXHF   =        22.12911737
  -V(xc)+E(xc)   XCENC  =        28.55235273
  PAW double counting   =       930.76789457     -933.14604366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38873238
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065174 eV

  energy without entropy =      -23.66065174  energy(sigma->0) =      -23.66065174
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1630: real time    2.1693
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time    3.8249: real time    3.8353
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1746
    --------------------------------------------
      LOOP:  cpu time    6.1656: real time    6.1828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3112506E-06  (-0.6254476E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86975914
  -exchange      EXHF   =        22.12912202
  -V(xc)+E(xc)   XCENC  =        28.55237570
  PAW double counting   =       930.76812586     -933.14627539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38858562
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065205 eV

  energy without entropy =      -23.66065205  energy(sigma->0) =      -23.66065205
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1655: real time    2.1718
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time    3.8115: real time    3.8226
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1750: real time    0.1755
    --------------------------------------------
      LOOP:  cpu time    6.1559: real time    6.1739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2625849E-06  (-0.7687746E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86956714
  -exchange      EXHF   =        22.12911688
  -V(xc)+E(xc)   XCENC  =        28.55234186
  PAW double counting   =       930.76781689     -933.14596602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38873877
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065179 eV

  energy without entropy =      -23.66065179  energy(sigma->0) =      -23.66065179
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1614: real time    2.1672
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time    3.8141: real time    3.8280
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1723: real time    0.1728
    --------------------------------------------
      LOOP:  cpu time    6.1514: real time    6.1716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2781255E-06  (-0.1075806E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86974667
  -exchange      EXHF   =        22.12912150
  -V(xc)+E(xc)   XCENC  =        28.55238780
  PAW double counting   =       930.76815483     -933.14630422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38860982
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065206 eV

  energy without entropy =      -23.66065206  energy(sigma->0) =      -23.66065206
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1556: real time    2.1690
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time    3.8230: real time    3.8517
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1743: real time    0.1748
    --------------------------------------------
      LOOP:  cpu time    6.1569: real time    6.1995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4174366E-06  (-0.1023011E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86944069
  -exchange      EXHF   =        22.12911381
  -V(xc)+E(xc)   XCENC  =        28.55232166
  PAW double counting   =       930.76758435     -933.14573333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38884196
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065165 eV

  energy without entropy =      -23.66065165  energy(sigma->0) =      -23.66065165
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1535: real time    2.1688
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time    3.8134: real time    3.8388
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1740: real time    0.1746
    --------------------------------------------
      LOOP:  cpu time    6.1447: real time    6.1859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2677203E-06  (-0.8185565E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86984944
  -exchange      EXHF   =        22.12912458
  -V(xc)+E(xc)   XCENC  =        28.55240114
  PAW double counting   =       930.76830079     -933.14645046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38852304
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065191 eV

  energy without entropy =      -23.66065191  energy(sigma->0) =      -23.66065191
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1370: real time    2.1478
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time    3.8083: real time    3.8357
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1757: real time    0.1763
    --------------------------------------------
      LOOP:  cpu time    6.1248: real time    6.1636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2350681E-06  (-0.8789489E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86942872
  -exchange      EXHF   =        22.12911262
  -V(xc)+E(xc)   XCENC  =        28.55231892
  PAW double counting   =       930.76761176     -933.14576064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38885014
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065168 eV

  energy without entropy =      -23.66065168  energy(sigma->0) =      -23.66065168
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1572: real time    2.1704
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time    3.8058: real time    3.8320
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1755: real time    0.1760
    --------------------------------------------
      LOOP:  cpu time    6.1426: real time    6.1825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3141437E-06  (-0.8311097E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86983429
  -exchange      EXHF   =        22.12912453
  -V(xc)+E(xc)   XCENC  =        28.55239717
  PAW double counting   =       930.76821802     -933.14636771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38853422
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065199 eV

  energy without entropy =      -23.66065199  energy(sigma->0) =      -23.66065199
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1543: real time    2.1679
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time    3.8095: real time    3.8359
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1747
    --------------------------------------------
      LOOP:  cpu time    6.1426: real time    6.1831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3971686E-06  (-0.8257642E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86945159
  -exchange      EXHF   =        22.12911353
  -V(xc)+E(xc)   XCENC  =        28.55232746
  PAW double counting   =       930.76764059     -933.14578946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38883665
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065160 eV

  energy without entropy =      -23.66065160  energy(sigma->0) =      -23.66065160
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1352: real time    2.1477
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8276: real time    3.8555
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1746: real time    0.1751
    --------------------------------------------
      LOOP:  cpu time    6.1384: real time    6.1794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3846397E-06  (-0.6616032E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86976547
  -exchange      EXHF   =        22.12912232
  -V(xc)+E(xc)   XCENC  =        28.55238719
  PAW double counting   =       930.76815998     -933.14630946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38859105
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065198 eV

  energy without entropy =      -23.66065198  energy(sigma->0) =      -23.66065198
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1407: real time    2.1553
    SETDIJ:  cpu time    0.0623: real time    0.0625
    TRIAL :  cpu time    3.7971: real time    3.8231
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1749: real time    0.1754
    --------------------------------------------
      LOOP:  cpu time    6.1761: real time    6.2173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1620944E-06  (-0.8205298E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86951919
  -exchange      EXHF   =        22.12911563
  -V(xc)+E(xc)   XCENC  =        28.55233497
  PAW double counting   =       930.76771531     -933.14586436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38877870
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065182 eV

  energy without entropy =      -23.66065182  energy(sigma->0) =      -23.66065182
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1289: real time    2.1424
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time    3.8043: real time    3.8295
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1748
    --------------------------------------------
      LOOP:  cpu time    6.1113: real time    6.1506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1755443E-06  (-0.8730981E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86978094
  -exchange      EXHF   =        22.12912284
  -V(xc)+E(xc)   XCENC  =        28.55237952
  PAW double counting   =       930.76816613     -933.14631571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38856833
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065199 eV

  energy without entropy =      -23.66065199  energy(sigma->0) =      -23.66065199
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1551: real time    2.1692
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time    3.8075: real time    3.8362
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1740: real time    0.1745
    --------------------------------------------
      LOOP:  cpu time    6.1399: real time    6.1832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2569772E-06  (-0.7442032E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86955134
  -exchange      EXHF   =        22.12911634
  -V(xc)+E(xc)   XCENC  =        28.55234884
  PAW double counting   =       930.76783408     -933.14598302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38876114
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065174 eV

  energy without entropy =      -23.66065174  energy(sigma->0) =      -23.66065174
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1599: real time    2.1700
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time    3.7958: real time    3.8243
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1740: real time    0.1746
    --------------------------------------------
      LOOP:  cpu time    6.1336: real time    6.1728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1362345E-06  (-0.5328966E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86967811
  -exchange      EXHF   =        22.12911985
  -V(xc)+E(xc)   XCENC  =        28.55236117
  PAW double counting   =       930.76800251     -933.14615196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38864985
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065187 eV

  energy without entropy =      -23.66065187  energy(sigma->0) =      -23.66065187
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1320: real time    2.1460
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time    3.8159: real time    3.8401
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1756
    --------------------------------------------
      LOOP:  cpu time    6.1261: real time    6.1658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8384620E-07  (-0.5351760E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86966450
  -exchange      EXHF   =        22.12911955
  -V(xc)+E(xc)   XCENC  =        28.55236717
  PAW double counting   =       930.76798386     -933.14613315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38866941
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065196 eV

  energy without entropy =      -23.66065196  energy(sigma->0) =      -23.66065196
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1328: real time    2.1478
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time    3.8086: real time    3.8382
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1737: real time    0.1744
    --------------------------------------------
      LOOP:  cpu time    6.1198: real time    6.1652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8803238E-07  (-0.6323480E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86960043
  -exchange      EXHF   =        22.12911796
  -V(xc)+E(xc)   XCENC  =        28.55234466
  PAW double counting   =       930.76787798     -933.14602718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38870938
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065187 eV

  energy without entropy =      -23.66065187  energy(sigma->0) =      -23.66065187
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1579: real time    2.1712
    SETDIJ:  cpu time    0.0017: real time    0.0017
    TRIAL :  cpu time    3.8053: real time    3.8316
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1741: real time    0.1749
    --------------------------------------------
      LOOP:  cpu time    6.1396: real time    6.1800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1602720E-06  (-0.9530607E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86976856
  -exchange      EXHF   =        22.12912199
  -V(xc)+E(xc)   XCENC  =        28.55238975
  PAW double counting   =       930.76817294     -933.14632246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38859020
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065203 eV

  energy without entropy =      -23.66065203  energy(sigma->0) =      -23.66065203
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1590: real time    2.1721
    SETDIJ:  cpu time    0.0006: real time    0.0006
    TRIAL :  cpu time    3.8090: real time    3.8424
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1757: real time    0.1765
    --------------------------------------------
      LOOP:  cpu time    6.1448: real time    6.1922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4538357E-06  (-0.9855595E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86942040
  -exchange      EXHF   =        22.12911320
  -V(xc)+E(xc)   XCENC  =        28.55232417
  PAW double counting   =       930.76760840     -933.14575719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38886427
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065157 eV

  energy without entropy =      -23.66065157  energy(sigma->0) =      -23.66065157
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1336: real time    2.1456
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time    3.8272: real time    3.8497
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1740: real time    0.1745
    --------------------------------------------
      LOOP:  cpu time    6.1388: real time    6.1739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3713633E-06  (-0.6959817E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86980087
  -exchange      EXHF   =        22.12912326
  -V(xc)+E(xc)   XCENC  =        28.55237748
  PAW double counting   =       930.76822422     -933.14637384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38854670
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065195 eV

  energy without entropy =      -23.66065195  energy(sigma->0) =      -23.66065195
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1354: real time    2.1495
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time    3.8134: real time    3.8389
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1759: real time    0.1768
    --------------------------------------------
      LOOP:  cpu time    6.1292: real time    6.1697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1444301E-06  (-0.5141642E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86964788
  -exchange      EXHF   =        22.12911902
  -V(xc)+E(xc)   XCENC  =        28.55236986
  PAW double counting   =       930.76797164     -933.14612085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38868839
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065209 eV

  energy without entropy =      -23.66065209  energy(sigma->0) =      -23.66065209
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1560: real time    2.1680
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time    3.8146: real time    3.8441
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1743: real time    0.1749
    --------------------------------------------
      LOOP:  cpu time    6.1487: real time    6.1908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3421610E-06  (-0.5818877E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86953672
  -exchange      EXHF   =        22.12911608
  -V(xc)+E(xc)   XCENC  =        28.55233461
  PAW double counting   =       930.76773624     -933.14588546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38876101
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065175 eV

  energy without entropy =      -23.66065175  energy(sigma->0) =      -23.66065175
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1271: real time    2.1408
    SETDIJ:  cpu time    0.0043: real time    0.0043
    TRIAL :  cpu time    3.8063: real time    3.8332
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1740: real time    0.1747
    --------------------------------------------
      LOOP:  cpu time    6.1123: real time    6.1536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3323544E-06  (-0.7557651E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86977767
  -exchange      EXHF   =        22.12912253
  -V(xc)+E(xc)   XCENC  =        28.55239815
  PAW double counting   =       930.76820525     -933.14635475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38859011
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065208 eV

  energy without entropy =      -23.66065208  energy(sigma->0) =      -23.66065208
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1534: real time    2.1671
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time    3.8095: real time    3.8367
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1734: real time    0.1740
    --------------------------------------------
      LOOP:  cpu time    6.1401: real time    6.1815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5327181E-06  (-0.8824531E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013331 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86940525
  -exchange      EXHF   =        22.12911243
  -V(xc)+E(xc)   XCENC  =        28.55230932
  PAW double counting   =       930.76758974     -933.14573853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38886377
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065155 eV

  energy without entropy =      -23.66065155  energy(sigma->0) =      -23.66065155
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1254: real time    2.1396
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time    3.8132: real time    3.8360
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1762: real time    0.1768
    --------------------------------------------
      LOOP:  cpu time    6.1189: real time    6.1584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4723278E-06  (-0.6265055E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86988801
  -exchange      EXHF   =        22.12912606
  -V(xc)+E(xc)   XCENC  =        28.55240260
  PAW double counting   =       930.76831831     -933.14646807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38848743
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065202 eV

  energy without entropy =      -23.66065202  energy(sigma->0) =      -23.66065202
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1404: real time    2.1497
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time    3.8196: real time    3.8466
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1748
    --------------------------------------------
      LOOP:  cpu time    6.1381: real time    6.1749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1002188E-06  (-0.4506935E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86952268
  -exchange      EXHF   =        22.12911535
  -V(xc)+E(xc)   XCENC  =        28.55233368
  PAW double counting   =       930.76773092     -933.14588003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38877368
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065192 eV

  energy without entropy =      -23.66065192  energy(sigma->0) =      -23.66065192
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1548: real time    2.1677
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time    3.8046: real time    3.8330
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1744: real time    0.1750
    --------------------------------------------
      LOOP:  cpu time    6.1376: real time    6.1795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5719289E-07  (-0.4826507E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86968134
  -exchange      EXHF   =        22.12911971
  -V(xc)+E(xc)   XCENC  =        28.55237620
  PAW double counting   =       930.76804333     -933.14619254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38866174
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065186 eV

  energy without entropy =      -23.66065186  energy(sigma->0) =      -23.66065186
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1605: real time    2.1674
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time    3.8280: real time    3.8384
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1744: real time    0.1749
    --------------------------------------------
      LOOP:  cpu time    6.1667: real time    6.1845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4763479E-09  (-0.5512851E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86959140
  -exchange      EXHF   =        22.12911775
  -V(xc)+E(xc)   XCENC  =        28.55235293
  PAW double counting   =       930.76784664     -933.14599589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38872641
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065186 eV

  energy without entropy =      -23.66065186  energy(sigma->0) =      -23.66065186
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1367: real time    2.1429
    SETDIJ:  cpu time    0.0035: real time    0.0035
    TRIAL :  cpu time    3.8186: real time    3.8305
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1739: real time    0.1744
    --------------------------------------------
      LOOP:  cpu time    6.1333: real time    6.1518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6242306E-07  (-0.5787295E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86964793
  -exchange      EXHF   =        22.12911903
  -V(xc)+E(xc)   XCENC  =        28.55235335
  PAW double counting   =       930.76796321     -933.14611247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38867151
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065180 eV

  energy without entropy =      -23.66065180  energy(sigma->0) =      -23.66065180
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1360: real time    2.1415
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time    3.8628: real time    3.8739
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1744: real time    0.1748
    --------------------------------------------
      LOOP:  cpu time    6.1776: real time    6.1946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3531010E-06  (-0.5621270E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86975120
  -exchange      EXHF   =        22.12912171
  -V(xc)+E(xc)   XCENC  =        28.55238304
  PAW double counting   =       930.76813199     -933.14628143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38860077
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065215 eV

  energy without entropy =      -23.66065215  energy(sigma->0) =      -23.66065215
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1647: real time    2.1702
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time    3.8414: real time    3.8530
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1737: real time    0.1741
    --------------------------------------------
      LOOP:  cpu time    6.1846: real time    6.2021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4111399E-06  (-0.5364896E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86951755
  -exchange      EXHF   =        22.12911569
  -V(xc)+E(xc)   XCENC  =        28.55233455
  PAW double counting   =       930.76773891     -933.14588799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38877987
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065174 eV

  energy without entropy =      -23.66065174  energy(sigma->0) =      -23.66065174
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1592: real time    2.1646
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time    3.8184: real time    3.8301
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1746: real time    0.1750
    --------------------------------------------
      LOOP:  cpu time    6.1565: real time    6.1740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1989869E-06  (-0.4839561E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86971341
  -exchange      EXHF   =        22.12912070
  -V(xc)+E(xc)   XCENC  =        28.55238106
  PAW double counting   =       930.76810079     -933.14625011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38863549
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065194 eV

  energy without entropy =      -23.66065194  energy(sigma->0) =      -23.66065194
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1605: real time    2.1664
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time    3.8214: real time    3.8319
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1745: real time    0.1751
    --------------------------------------------
      LOOP:  cpu time    6.1606: real time    6.1775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2159081E-06  (-0.5494154E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86957609
  -exchange      EXHF   =        22.12911707
  -V(xc)+E(xc)   XCENC  =        28.55234400
  PAW double counting   =       930.76783092     -933.14598012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38873203
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065173 eV

  energy without entropy =      -23.66065173  energy(sigma->0) =      -23.66065173
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1636: real time    2.1700
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8256: real time    3.8368
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1735: real time    0.1741
    --------------------------------------------
      LOOP:  cpu time    6.1636: real time    6.1817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329997E-06  (-0.5669444E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86971449
  -exchange      EXHF   =        22.12912097
  -V(xc)+E(xc)   XCENC  =        28.55237014
  PAW double counting   =       930.76802691     -933.14617643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38862346
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065186 eV

  energy without entropy =      -23.66065186  energy(sigma->0) =      -23.66065186
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1383: real time    2.1436
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time    3.8731: real time    3.8859
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1754: real time    0.1760
    --------------------------------------------
      LOOP:  cpu time    6.1915: real time    6.2102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1218290E-06  (-0.4141699E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86960920
  -exchange      EXHF   =        22.12911792
  -V(xc)+E(xc)   XCENC  =        28.55235874
  PAW double counting   =       930.76792581     -933.14607496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38871481
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065198 eV

  energy without entropy =      -23.66065198  energy(sigma->0) =      -23.66065198
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1365: real time    2.1418
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time    3.8391: real time    3.8504
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1761: real time    0.1767
    --------------------------------------------
      LOOP:  cpu time    6.1553: real time    6.1725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2134374E-06  (-0.3797439E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86961501
  -exchange      EXHF   =        22.12911812
  -V(xc)+E(xc)   XCENC  =        28.55235074
  PAW double counting   =       930.76791256     -933.14606179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38870090
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065177 eV

  energy without entropy =      -23.66065177  energy(sigma->0) =      -23.66065177
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1330: real time    2.1388
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time    3.8219: real time    3.8323
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1746
    --------------------------------------------
      LOOP:  cpu time    6.1327: real time    6.1494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1742762E-06  (-0.4775199E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86972552
  -exchange      EXHF   =        22.12912114
  -V(xc)+E(xc)   XCENC  =        28.55238758
  PAW double counting   =       930.76806555     -933.14621504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38863017
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065194 eV

  energy without entropy =      -23.66065194  energy(sigma->0) =      -23.66065194
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1586: real time    2.1649
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time    3.8145: real time    3.8334
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1746
    --------------------------------------------
      LOOP:  cpu time    6.1512: real time    6.1768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1473850E-06  (-0.3982338E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86948426
  -exchange      EXHF   =        22.12911450
  -V(xc)+E(xc)   XCENC  =        28.55232942
  PAW double counting   =       930.76769465     -933.14584362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38880700
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065179 eV

  energy without entropy =      -23.66065179  energy(sigma->0) =      -23.66065179
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1374: real time    2.1428
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time    3.8274: real time    3.8387
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1747: real time    0.1751
    --------------------------------------------
      LOOP:  cpu time    6.1426: real time    6.1597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2385281E-06  (-0.3633216E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86971007
  -exchange      EXHF   =        22.12912083
  -V(xc)+E(xc)   XCENC  =        28.55238500
  PAW double counting   =       930.76805148     -933.14620086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38864292
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065203 eV

  energy without entropy =      -23.66065203  energy(sigma->0) =      -23.66065203
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1349: real time    2.1404
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time    3.8341: real time    3.8541
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1747: real time    0.1751
    --------------------------------------------
      LOOP:  cpu time    6.1475: real time    6.1734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3030893E-06  (-0.4160750E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86954812
  -exchange      EXHF   =        22.12911634
  -V(xc)+E(xc)   XCENC  =        28.55234572
  PAW double counting   =       930.76778216     -933.14593125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38876110
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065173 eV

  energy without entropy =      -23.66065173  energy(sigma->0) =      -23.66065173
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1616: real time    2.1683
    SETDIJ:  cpu time    0.1130: real time    0.1136
    TRIAL :  cpu time    3.8335: real time    3.8444
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1750: real time    0.1755
    --------------------------------------------
      LOOP:  cpu time    6.2840: real time    6.3026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277488E-06  (-0.3054503E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86964792
  -exchange      EXHF   =        22.12911903
  -V(xc)+E(xc)   XCENC  =        28.55236231
  PAW double counting   =       930.76792979     -933.14607909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38868049
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065186 eV

  energy without entropy =      -23.66065186  energy(sigma->0) =      -23.66065186
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1409: real time    2.1469
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8278: real time    3.8414
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1746: real time    0.1751
    --------------------------------------------
      LOOP:  cpu time    6.1443: real time    6.1643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3726166E-07  (-0.2958414E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86966289
  -exchange      EXHF   =        22.12911943
  -V(xc)+E(xc)   XCENC  =        28.55236676
  PAW double counting   =       930.76796111     -933.14611043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38867038
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065189 eV

  energy without entropy =      -23.66065189  energy(sigma->0) =      -23.66065189
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1612: real time    2.1668
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8198: real time    3.8309
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1750: real time    0.1754
    --------------------------------------------
      LOOP:  cpu time    6.1568: real time    6.1739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3513560E-07  (-0.3691377E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86960912
  -exchange      EXHF   =        22.12911793
  -V(xc)+E(xc)   XCENC  =        28.55236162
  PAW double counting   =       930.76789537     -933.14604456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38871762
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065186 eV

  energy without entropy =      -23.66065186  energy(sigma->0) =      -23.66065186
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1346: real time    2.1400
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time    3.8201: real time    3.8313
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1743: real time    0.1747
    --------------------------------------------
      LOOP:  cpu time    6.1323: real time    6.1493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3251466E-07  (-0.3326417E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86959579
  -exchange      EXHF   =        22.12911772
  -V(xc)+E(xc)   XCENC  =        28.55234633
  PAW double counting   =       930.76785720     -933.14600638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38871542
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065183 eV

  energy without entropy =      -23.66065183  energy(sigma->0) =      -23.66065183
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1579: real time    2.1642
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time    3.8677: real time    3.8782
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1748: real time    0.1752
    --------------------------------------------
      LOOP:  cpu time    6.2039: real time    6.2211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9135852E-07  (-0.3533846E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86970603
  -exchange      EXHF   =        22.12912060
  -V(xc)+E(xc)   XCENC  =        28.55238196
  PAW double counting   =       930.76805356     -933.14620291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38864361
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065192 eV

  energy without entropy =      -23.66065192  energy(sigma->0) =      -23.66065192
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1405: real time    2.1464
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time    3.8304: real time    3.8417
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1746: real time    0.1750
    --------------------------------------------
      LOOP:  cpu time    6.1489: real time    6.1666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1278719E-06  (-0.3504946E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86955755
  -exchange      EXHF   =        22.12911642
  -V(xc)+E(xc)   XCENC  =        28.55235422
  PAW double counting   =       930.76781098     -933.14596008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38876029
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065179 eV

  energy without entropy =      -23.66065179  energy(sigma->0) =      -23.66065179
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1609: real time    2.1665
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time    3.8296: real time    3.8406
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1757: real time    0.1761
    --------------------------------------------
      LOOP:  cpu time    6.1689: real time    6.1860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1512569E-07  (-0.2494935E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86958271
  -exchange      EXHF   =        22.12911735
  -V(xc)+E(xc)   XCENC  =        28.55235563
  PAW double counting   =       930.76782343     -933.14597263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38873735
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065178 eV

  energy without entropy =      -23.66065178  energy(sigma->0) =      -23.66065178
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1370: real time    2.1425
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time    3.8128: real time    3.8240
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1750: real time    0.1754
    --------------------------------------------
      LOOP:  cpu time    6.1282: real time    6.1453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6533696E-07  (-0.3384409E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86964480
  -exchange      EXHF   =        22.12911899
  -V(xc)+E(xc)   XCENC  =        28.55236645
  PAW double counting   =       930.76792168     -933.14607102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38868765
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065184 eV

  energy without entropy =      -23.66065184  energy(sigma->0) =      -23.66065184
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1357: real time    2.1411
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time    3.8265: real time    3.8377
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1744: real time    0.1749
    --------------------------------------------
      LOOP:  cpu time    6.1406: real time    6.1577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4794231E-07  (-0.2619588E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86959543
  -exchange      EXHF   =        22.12911743
  -V(xc)+E(xc)   XCENC  =        28.55235695
  PAW double counting   =       930.76788837     -933.14603744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38872628
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065189 eV

  energy without entropy =      -23.66065189  energy(sigma->0) =      -23.66065189
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1595: real time    2.1656
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time    3.8453: real time    3.8557
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1740: real time    0.1752
    --------------------------------------------
      LOOP:  cpu time    6.1824: real time    6.2002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1173867E-06  (-0.2438162E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86965575
  -exchange      EXHF   =        22.12911941
  -V(xc)+E(xc)   XCENC  =        28.55235752
  PAW double counting   =       930.76790630     -933.14605571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38866807
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065177 eV

  energy without entropy =      -23.66065177  energy(sigma->0) =      -23.66065177
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1653: real time    2.1707
    SETDIJ:  cpu time    0.1048: real time    0.1052
    TRIAL :  cpu time    3.8254: real time    3.8367
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1746
    --------------------------------------------
      LOOP:  cpu time    6.2708: real time    6.2884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9832763E-07  (-0.2722001E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86965611
  -exchange      EXHF   =        22.12911927
  -V(xc)+E(xc)   XCENC  =        28.55237557
  PAW double counting   =       930.76796076     -933.14611005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38868583
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065187 eV

  energy without entropy =      -23.66065187  energy(sigma->0) =      -23.66065187
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1367: real time    2.1421
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time    3.8266: real time    3.8379
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1750: real time    0.1754
    --------------------------------------------
      LOOP:  cpu time    6.1416: real time    6.1587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1377873E-06  (-0.2051027E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86956859
  -exchange      EXHF   =        22.12911671
  -V(xc)+E(xc)   XCENC  =        28.55234935
  PAW double counting   =       930.76779563     -933.14594481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38874453
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065173 eV

  energy without entropy =      -23.66065173  energy(sigma->0) =      -23.66065173
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1634: real time    2.1687
    SETDIJ:  cpu time    0.0007: real time    0.0007
    TRIAL :  cpu time    3.8368: real time    3.8488
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1746
    --------------------------------------------
      LOOP:  cpu time    6.1756: real time    6.1933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1405615E-06  (-0.2527147E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86962213
  -exchange      EXHF   =        22.12911815
  -V(xc)+E(xc)   XCENC  =        28.55236580
  PAW double counting   =       930.76790485     -933.14605408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38870898
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065187 eV

  energy without entropy =      -23.66065187  energy(sigma->0) =      -23.66065187
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1373: real time    2.1431
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8455: real time    3.8560
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1744: real time    0.1749
    --------------------------------------------
      LOOP:  cpu time    6.1581: real time    6.1749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1200031E-06  (-0.2825153E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86960861
  -exchange      EXHF   =        22.12911799
  -V(xc)+E(xc)   XCENC  =        28.55236498
  PAW double counting   =       930.76788397     -933.14603318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38872142
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065175 eV

  energy without entropy =      -23.66065175  energy(sigma->0) =      -23.66065175
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1661: real time    2.1723
    SETDIJ:  cpu time    0.0040: real time    0.0040
    TRIAL :  cpu time    3.8375: real time    3.8486
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1745: real time    0.1751
    --------------------------------------------
      LOOP:  cpu time    6.1830: real time    6.2009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1184615E-06  (-0.2226460E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86958358
  -exchange      EXHF   =        22.12911755
  -V(xc)+E(xc)   XCENC  =        28.55235177
  PAW double counting   =       930.76781914     -933.14596834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38873268
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065163 eV

  energy without entropy =      -23.66065163  energy(sigma->0) =      -23.66065163
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1359: real time    2.1412
    SETDIJ:  cpu time    0.0325: real time    0.0325
    TRIAL :  cpu time    3.8266: real time    3.8378
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1743: real time    0.1749
    --------------------------------------------
      LOOP:  cpu time    6.1697: real time    6.1869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2281778E-06  (-0.2378265E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86965141
  -exchange      EXHF   =        22.12911905
  -V(xc)+E(xc)   XCENC  =        28.55235993
  PAW double counting   =       930.76792127     -933.14607062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38867460
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065186 eV

  energy without entropy =      -23.66065186  energy(sigma->0) =      -23.66065186
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1614: real time    2.1667
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time    3.8292: real time    3.8407
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1740: real time    0.1744
    --------------------------------------------
      LOOP:  cpu time    6.1680: real time    6.1852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1920887E-07  (-0.2281585E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86965961
  -exchange      EXHF   =        22.12911930
  -V(xc)+E(xc)   XCENC  =        28.55237097
  PAW double counting   =       930.76796413     -933.14611343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38867773
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065184 eV

  energy without entropy =      -23.66065184  energy(sigma->0) =      -23.66065184
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1610: real time    2.1672
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time    3.8221: real time    3.8326
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1744: real time    0.1748
    --------------------------------------------
      LOOP:  cpu time    6.1612: real time    6.1782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1182715E-06  (-0.2795022E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86958933
  -exchange      EXHF   =        22.12911727
  -V(xc)+E(xc)   XCENC  =        28.55235162
  PAW double counting   =       930.76785196     -933.14600110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38872666
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065172 eV

  energy without entropy =      -23.66065172  energy(sigma->0) =      -23.66065172
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1611: real time    2.1675
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time    3.8228: real time    3.8338
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1746: real time    0.1751
    --------------------------------------------
      LOOP:  cpu time    6.1620: real time    6.1798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2873560E-07  (-0.2381796E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86965009
  -exchange      EXHF   =        22.12911912
  -V(xc)+E(xc)   XCENC  =        28.55236595
  PAW double counting   =       930.76793104     -933.14608038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38868191
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065175 eV

  energy without entropy =      -23.66065175  energy(sigma->0) =      -23.66065175
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1723: real time    2.1779
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time    3.8396: real time    3.8511
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1745: real time    0.1749
    --------------------------------------------
      LOOP:  cpu time    6.1905: real time    6.2080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2497904E-07  (-0.2179790E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86962161
  -exchange      EXHF   =        22.12911840
  -V(xc)+E(xc)   XCENC  =        28.55236191
  PAW double counting   =       930.76789976     -933.14604902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38870573
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065178 eV

  energy without entropy =      -23.66065178  energy(sigma->0) =      -23.66065178
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1359: real time    2.1414
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8301: real time    3.8412
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1745: real time    0.1750
    --------------------------------------------
      LOOP:  cpu time    6.1413: real time    6.1583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177591E-07  (-0.2098655E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86959838
  -exchange      EXHF   =        22.12911747
  -V(xc)+E(xc)   XCENC  =        28.55235358
  PAW double counting   =       930.76788087     -933.14603002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38871983
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065179 eV

  energy without entropy =      -23.66065179  energy(sigma->0) =      -23.66065179
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1611: real time    2.1673
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time    3.8300: real time    3.8402
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1746: real time    0.1750
    --------------------------------------------
      LOOP:  cpu time    6.1690: real time    6.1859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5754589E-07  (-0.2222223E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86965654
  -exchange      EXHF   =        22.12911926
  -V(xc)+E(xc)   XCENC  =        28.55237223
  PAW double counting   =       930.76795421     -933.14610356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38868195
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065185 eV

  energy without entropy =      -23.66065185  energy(sigma->0) =      -23.66065185
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1642: real time    2.1703
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time    3.8372: real time    3.8485
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1756: real time    0.1760
    --------------------------------------------
      LOOP:  cpu time    6.1806: real time    6.1983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1774669E-06  (-0.2408361E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86959603
  -exchange      EXHF   =        22.12911766
  -V(xc)+E(xc)   XCENC  =        28.55234915
  PAW double counting   =       930.76785332     -933.14600253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38871775
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065167 eV

  energy without entropy =      -23.66065167  energy(sigma->0) =      -23.66065167
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1585: real time    2.1639
    SETDIJ:  cpu time    0.0004: real time    0.0004
    TRIAL :  cpu time    3.8365: real time    3.8477
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1749: real time    0.1753
    --------------------------------------------
      LOOP:  cpu time    6.1708: real time    6.1879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1023268E-06  (-0.1769945E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86965142
  -exchange      EXHF   =        22.12911923
  -V(xc)+E(xc)   XCENC  =        28.55237344
  PAW double counting   =       930.76795399     -933.14610326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38868827
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065177 eV

  energy without entropy =      -23.66065177  energy(sigma->0) =      -23.66065177
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1362: real time    2.1416
    SETDIJ:  cpu time    0.0025: real time    0.0025
    TRIAL :  cpu time    3.8478: real time    3.8595
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2214: real time    0.2220
    --------------------------------------------
      LOOP:  cpu time    6.2086: real time    6.2262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2301897E-07  (-0.2036020E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86959048
  -exchange      EXHF   =        22.12911723
  -V(xc)+E(xc)   XCENC  =        28.55235369
  PAW double counting   =       930.76783784     -933.14598702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38872753
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065175 eV

  energy without entropy =      -23.66065175  energy(sigma->0) =      -23.66065175
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1358: real time    2.1417
    SETDIJ:  cpu time    0.0031: real time    0.0034
    TRIAL :  cpu time    3.8313: real time    3.8420
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1743: real time    0.1747
    --------------------------------------------
      LOOP:  cpu time    6.1451: real time    6.1624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5373477E-07  (-0.2824716E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86961714
  -exchange      EXHF   =        22.12911830
  -V(xc)+E(xc)   XCENC  =        28.55236123
  PAW double counting   =       930.76789562     -933.14604486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38870946
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065180 eV

  energy without entropy =      -23.66065180  energy(sigma->0) =      -23.66065180
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1380: real time    2.1441
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time    3.8255: real time    3.8366
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1749
    --------------------------------------------
      LOOP:  cpu time    6.1417: real time    6.1595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3572836E-08  (-0.2337335E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86962772
  -exchange      EXHF   =        22.12911850
  -V(xc)+E(xc)   XCENC  =        28.55236459
  PAW double counting   =       930.76791695     -933.14606617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38870248
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065181 eV

  energy without entropy =      -23.66065181  energy(sigma->0) =      -23.66065181
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1372: real time    2.1426
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time    3.8319: real time    3.8436
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1743: real time    0.1748
    --------------------------------------------
      LOOP:  cpu time    6.1466: real time    6.1643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1249817E-06  (-0.1807589E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86962514
  -exchange      EXHF   =        22.12911843
  -V(xc)+E(xc)   XCENC  =        28.55235444
  PAW double counting   =       930.76787891     -933.14602822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38869462
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065168 eV

  energy without entropy =      -23.66065168  energy(sigma->0) =      -23.66065168
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1391: real time    2.1445
    SETDIJ:  cpu time    0.0036: real time    0.0036
    TRIAL :  cpu time    3.8376: real time    3.8489
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1749: real time    0.1753
    --------------------------------------------
      LOOP:  cpu time    6.1556: real time    6.1728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1438366E-06  (-0.2205673E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86964750
  -exchange      EXHF   =        22.12911895
  -V(xc)+E(xc)   XCENC  =        28.55237262
  PAW double counting   =       930.76795102     -933.14610029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38869113
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065183 eV

  energy without entropy =      -23.66065183  energy(sigma->0) =      -23.66065183
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1637: real time    2.1692
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time    3.8310: real time    3.8428
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1744: real time    0.1748
    --------------------------------------------
      LOOP:  cpu time    6.1728: real time    6.1906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1509360E-06  (-0.2018761E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86958730
  -exchange      EXHF   =        22.12911730
  -V(xc)+E(xc)   XCENC  =        28.55235055
  PAW double counting   =       930.76784510     -933.14599426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38872759
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065167 eV

  energy without entropy =      -23.66065167  energy(sigma->0) =      -23.66065167
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1349: real time    2.1409
    SETDIJ:  cpu time    0.0024: real time    0.0024
    TRIAL :  cpu time    3.8322: real time    3.8431
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1739: real time    0.1744
    --------------------------------------------
      LOOP:  cpu time    6.1439: real time    6.1612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1272113E-06  (-0.1750987E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86964403
  -exchange      EXHF   =        22.12911903
  -V(xc)+E(xc)   XCENC  =        28.55237145
  PAW double counting   =       930.76792601     -933.14607532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38869345
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065180 eV

  energy without entropy =      -23.66065180  energy(sigma->0) =      -23.66065180
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1613: real time    2.1674
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time    3.8229: real time    3.8344
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1747
    --------------------------------------------
      LOOP:  cpu time    6.1617: real time    6.1797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2740535E-07  (-0.1641690E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86958499
  -exchange      EXHF   =        22.12911718
  -V(xc)+E(xc)   XCENC  =        28.55234532
  PAW double counting   =       930.76784863     -933.14599777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38872467
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065177 eV

  energy without entropy =      -23.66065177  energy(sigma->0) =      -23.66065177
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1598: real time    2.1652
    SETDIJ:  cpu time    0.0029: real time    0.0029
    TRIAL :  cpu time    3.8324: real time    3.8439
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1740: real time    0.1747
    --------------------------------------------
      LOOP:  cpu time    6.1700: real time    6.1876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1450777E-06  (-0.2307594E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86967507
  -exchange      EXHF   =        22.12911970
  -V(xc)+E(xc)   XCENC  =        28.55237835
  PAW double counting   =       930.76798450     -933.14613385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38867007
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065192 eV

  energy without entropy =      -23.66065192  energy(sigma->0) =      -23.66065192
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1647: real time    2.1700
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time    3.8954: real time    3.9069
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1753: real time    0.1759
    --------------------------------------------
      LOOP:  cpu time    6.2390: real time    6.2565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2060432E-06  (-0.2032654E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86958745
  -exchange      EXHF   =        22.12911741
  -V(xc)+E(xc)   XCENC  =        28.55234889
  PAW double counting   =       930.76783851     -933.14598769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38872590
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065171 eV

  energy without entropy =      -23.66065171  energy(sigma->0) =      -23.66065171
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1626: real time    2.1685
    SETDIJ:  cpu time    0.0033: real time    0.0033
    TRIAL :  cpu time    3.8347: real time    3.8457
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1741: real time    0.1747
    --------------------------------------------
      LOOP:  cpu time    6.1752: real time    6.1927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1062424E-06  (-0.1647916E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86963569
  -exchange      EXHF   =        22.12911880
  -V(xc)+E(xc)   XCENC  =        28.55236351
  PAW double counting   =       930.76791536     -933.14606464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38869368
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065182 eV

  energy without entropy =      -23.66065182  energy(sigma->0) =      -23.66065182
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1610: real time    2.1673
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time    3.8260: real time    3.8433
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1740: real time    0.1746
    --------------------------------------------
      LOOP:  cpu time    6.1645: real time    6.1888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5530671E-07  (-0.1956644E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86963239
  -exchange      EXHF   =        22.12911844
  -V(xc)+E(xc)   XCENC  =        28.55236542
  PAW double counting   =       930.76791052     -933.14605975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38869862
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065188 eV

  energy without entropy =      -23.66065188  energy(sigma->0) =      -23.66065188
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1643: real time    2.1696
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8283: real time    3.8405
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1748: real time    0.1752
    --------------------------------------------
      LOOP:  cpu time    6.1683: real time    6.1862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6546145E-07  (-0.1895578E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86959954
  -exchange      EXHF   =        22.12911766
  -V(xc)+E(xc)   XCENC  =        28.55236403
  PAW double counting   =       930.76787125     -933.14602044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38872927
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065181 eV

  energy without entropy =      -23.66065181  energy(sigma->0) =      -23.66065181
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1343: real time    2.1397
    SETDIJ:  cpu time    0.0031: real time    0.0031
    TRIAL :  cpu time    3.8324: real time    3.8438
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1743: real time    0.1748
    --------------------------------------------
      LOOP:  cpu time    6.1446: real time    6.1618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9557186E-07  (-0.2224864E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86958369
  -exchange      EXHF   =        22.12911731
  -V(xc)+E(xc)   XCENC  =        28.55234934
  PAW double counting   =       930.76783082     -933.14597999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38873001
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065171 eV

  energy without entropy =      -23.66065171  energy(sigma->0) =      -23.66065171
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1625: real time    2.1689
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time    3.8552: real time    3.8659
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1763: real time    0.1767
    --------------------------------------------
      LOOP:  cpu time    6.1973: real time    6.2147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1737391E-06  (-0.2232818E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86964356
  -exchange      EXHF   =        22.12911900
  -V(xc)+E(xc)   XCENC  =        28.55236694
  PAW double counting   =       930.76792992     -933.14607921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38868949
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065189 eV

  energy without entropy =      -23.66065189  energy(sigma->0) =      -23.66065189
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1620: real time    2.1683
    SETDIJ:  cpu time    0.0657: real time    0.0659
    TRIAL :  cpu time    3.8277: real time    3.8390
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1740: real time    0.1744
    --------------------------------------------
      LOOP:  cpu time    6.2303: real time    6.2485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1105807E-06  (-0.1924078E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86962573
  -exchange      EXHF   =        22.12911834
  -V(xc)+E(xc)   XCENC  =        28.55236461
  PAW double counting   =       930.76789832     -933.14604760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38870424
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065178 eV

  energy without entropy =      -23.66065178  energy(sigma->0) =      -23.66065178
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1630: real time    2.1684
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time    3.8353: real time    3.8467
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1744: real time    0.1748
    --------------------------------------------
      LOOP:  cpu time    6.1757: real time    6.1930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2216893E-10  (-0.1497749E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86959096
  -exchange      EXHF   =        22.12911756
  -V(xc)+E(xc)   XCENC  =        28.55235710
  PAW double counting   =       930.76785775     -933.14600689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38873085
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065178 eV

  energy without entropy =      -23.66065178  energy(sigma->0) =      -23.66065178
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1644: real time    2.1698
    SETDIJ:  cpu time    0.0030: real time    0.0030
    TRIAL :  cpu time    3.8403: real time    3.8517
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1754: real time    0.1758
    --------------------------------------------
      LOOP:  cpu time    6.1835: real time    6.2008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6828475E-07  (-0.2068629E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86960610
  -exchange      EXHF   =        22.12911779
  -V(xc)+E(xc)   XCENC  =        28.55235990
  PAW double counting   =       930.76787246     -933.14602165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38871876
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065185 eV

  energy without entropy =      -23.66065185  energy(sigma->0) =      -23.66065185
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1373: real time    2.1437
    SETDIJ:  cpu time    0.0019: real time    0.0019
    TRIAL :  cpu time    3.8299: real time    3.8409
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1745: real time    0.1749
    --------------------------------------------
      LOOP:  cpu time    6.1443: real time    6.1621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2080947E-07  (-0.2139489E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86962452
  -exchange      EXHF   =        22.12911834
  -V(xc)+E(xc)   XCENC  =        28.55235462
  PAW double counting   =       930.76788204     -933.14603137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38869545
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065182 eV

  energy without entropy =      -23.66065182  energy(sigma->0) =      -23.66065182
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1633: real time    2.1697
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time    3.8782: real time    3.8898
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1755: real time    0.1759
    --------------------------------------------
      LOOP:  cpu time    6.2196: real time    6.2378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3355251E-07  (-0.1579941E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86966144
  -exchange      EXHF   =        22.12911946
  -V(xc)+E(xc)   XCENC  =        28.55237856
  PAW double counting   =       930.76795535     -933.14610470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38868360
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065186 eV

  energy without entropy =      -23.66065186  energy(sigma->0) =      -23.66065186
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1625: real time    2.1680
    SETDIJ:  cpu time    0.0003: real time    0.0003
    TRIAL :  cpu time    3.8528: real time    3.8644
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1745: real time    0.1750
    --------------------------------------------
      LOOP:  cpu time    6.1907: real time    6.2082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1428011E-06  (-0.1586138E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86956066
  -exchange      EXHF   =        22.12911651
  -V(xc)+E(xc)   XCENC  =        28.55234321
  PAW double counting   =       930.76780056     -933.14594963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38874623
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065172 eV

  energy without entropy =      -23.66065172  energy(sigma->0) =      -23.66065172
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1357: real time    2.1411
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time    3.8345: real time    3.8463
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1740: real time    0.1744
    --------------------------------------------
      LOOP:  cpu time    6.1473: real time    6.1649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9098960E-07  (-0.1326433E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86963634
  -exchange      EXHF   =        22.12911874
  -V(xc)+E(xc)   XCENC  =        28.55236817
  PAW double counting   =       930.76791642     -933.14606570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38869761
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065181 eV

  energy without entropy =      -23.66065181  energy(sigma->0) =      -23.66065181
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1639: real time    2.1694
    SETDIJ:  cpu time    0.0026: real time    0.0026
    TRIAL :  cpu time    3.8280: real time    3.8395
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1741: real time    0.1746
    --------------------------------------------
      LOOP:  cpu time    6.1691: real time    6.1866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2789932E-07  (-0.1554926E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86962357
  -exchange      EXHF   =        22.12911841
  -V(xc)+E(xc)   XCENC  =        28.55236607
  PAW double counting   =       930.76789486     -933.14604412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38870801
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065183 eV

  energy without entropy =      -23.66065183  energy(sigma->0) =      -23.66065183
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1617: real time    2.1678
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time    3.8255: real time    3.8368
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1753
    --------------------------------------------
      LOOP:  cpu time    6.1647: real time    6.1833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1000276E-06  (-0.1262545E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86958115
  -exchange      EXHF   =        22.12911712
  -V(xc)+E(xc)   XCENC  =        28.55235047
  PAW double counting   =       930.76783563     -933.14598477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38873354
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065173 eV

  energy without entropy =      -23.66065173  energy(sigma->0) =      -23.66065173
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1492: real time    2.1548
    SETDIJ:  cpu time    0.0034: real time    0.0034
    TRIAL :  cpu time    3.8410: real time    3.8529
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1752: real time    0.1756
    --------------------------------------------
      LOOP:  cpu time    6.1692: real time    6.1871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1100956E-06  (-0.1277506E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86963262
  -exchange      EXHF   =        22.12911864
  -V(xc)+E(xc)   XCENC  =        28.55236828
  PAW double counting   =       930.76790951     -933.14605878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38870139
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065184 eV

  energy without entropy =      -23.66065184  energy(sigma->0) =      -23.66065184
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1624: real time    2.1689
    SETDIJ:  cpu time    0.0005: real time    0.0005
    TRIAL :  cpu time    3.8219: real time    3.8333
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1748: real time    0.1752
    --------------------------------------------
      LOOP:  cpu time    6.1601: real time    6.1784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6197979E-07  (-0.1533365E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86961387
  -exchange      EXHF   =        22.12911805
  -V(xc)+E(xc)   XCENC  =        28.55235242
  PAW double counting   =       930.76787022     -933.14601947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38870365
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065178 eV

  energy without entropy =      -23.66065178  energy(sigma->0) =      -23.66065178
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1381: real time    2.1436
    SETDIJ:  cpu time    0.0021: real time    0.0021
    TRIAL :  cpu time    3.8248: real time    3.8361
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1745: real time    0.1749
    --------------------------------------------
      LOOP:  cpu time    6.1403: real time    6.1576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8509994E-07  (-0.1353251E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86965095
  -exchange      EXHF   =        22.12911920
  -V(xc)+E(xc)   XCENC  =        28.55237297
  PAW double counting   =       930.76794198     -933.14609128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38868831
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065187 eV

  energy without entropy =      -23.66065187  energy(sigma->0) =      -23.66065187
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1635: real time    2.1697
    SETDIJ:  cpu time    0.0020: real time    0.0020
    TRIAL :  cpu time    3.8441: real time    3.8548
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1740: real time    0.1744
    --------------------------------------------
      LOOP:  cpu time    6.1840: real time    6.2014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1007132E-06  (-0.1586114E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86959407
  -exchange      EXHF   =        22.12911735
  -V(xc)+E(xc)   XCENC  =        28.55234760
  PAW double counting   =       930.76784612     -933.14599529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38871799
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065177 eV

  energy without entropy =      -23.66065177  energy(sigma->0) =      -23.66065177
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1370: real time    2.1431
    SETDIJ:  cpu time    0.0027: real time    0.0027
    TRIAL :  cpu time    3.8142: real time    3.8331
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1746: real time    0.1750
    --------------------------------------------
      LOOP:  cpu time    6.1290: real time    6.1543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1074799E-06  (-0.1873467E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86965474
  -exchange      EXHF   =        22.12911930
  -V(xc)+E(xc)   XCENC  =        28.55237264
  PAW double counting   =       930.76794552     -933.14609485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38868426
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065187 eV

  energy without entropy =      -23.66065187  energy(sigma->0) =      -23.66065187
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1456: real time    2.1508
    SETDIJ:  cpu time    0.0022: real time    0.0022
    TRIAL :  cpu time    3.8414: real time    3.8529
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1742: real time    0.1748
    --------------------------------------------
      LOOP:  cpu time    6.1638: real time    6.1813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8509267E-07  (-0.1445706E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86960219
  -exchange      EXHF   =        22.12911769
  -V(xc)+E(xc)   XCENC  =        28.55235796
  PAW double counting   =       930.76786468     -933.14601386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38872058
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065179 eV

  energy without entropy =      -23.66065179  energy(sigma->0) =      -23.66065179
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    2.1634: real time    2.1687
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time    3.8304: real time    3.8416
    CORREC:  cpu time    0.0001: real time    0.0001
    EDDIAG:  cpu time    3.5385: real time    3.5789
    CHARGE:  cpu time    0.1749: real time    0.1753
    --------------------------------------------
      LOOP:  cpu time    9.7110: real time    9.7683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7605081E-08  (-0.9671128E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3013329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11688359
  Ewald energy   TEWEN  =       547.91549602
  -Hartree energ DENC   =      -893.86960091
  -exchange      EXHF   =        22.12911835
  -V(xc)+E(xc)   XCENC  =        28.55235670
  PAW double counting   =       930.76786495     -933.14601413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.38872061
  atomic energy  EATOM  =       421.26196491
  ---------------------------------------------------
  free energy    TOTEN  =       -23.66065178 eV

  energy without entropy =      -23.66065178  energy(sigma->0) =      -23.66065178
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.6714


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -57.0042       2 -41.2762       3 -69.8257
 
 
 
 E-fermi : -10.1629     XC(G=0):  -0.1187     alpha+bet : -0.0564


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6098      2.00000
      2     -16.0307      2.00000
      3     -11.7250      2.00000
      4     -10.3770      2.00000
      5     -10.3770      2.00000
      6      -0.1568      0.00000
      7       0.0907      0.00000
      8       0.1524      0.00000
      9       0.1543      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.5828      2.00000
      2     -16.3893      2.00000
      3     -11.1309      2.00000
      4     -10.2993      2.00000
      5     -10.2993      2.00000
      6      -0.2596      0.00000
      7      -0.2595      0.00000
      8       0.3420      0.00000
      9       0.6125      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.5552      2.00000
      2     -16.6907      2.00000
      3     -10.5725      2.00000
      4     -10.2182      2.00000
      5     -10.2182      2.00000
      6      -0.7655      0.00000
      7      -0.7654      0.00000
      8       1.5665      0.00000
      9       1.9493      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.121  13.457  -0.000  -0.002   0.000   0.000   0.010  -0.000
 13.457  17.892  -0.000  -0.003   0.000   0.000   0.013  -0.000
 -0.000  -0.000  -4.359  -0.000  -0.000   8.545   0.000  -0.000
 -0.002  -0.003  -0.000  -4.396  -0.000   0.000   8.603   0.000
  0.000   0.000  -0.000  -0.000  -4.359  -0.000   0.000   8.545
  0.000   0.000   8.545   0.000  -0.000 -18.878  -0.000   0.000
  0.010   0.013   0.000   8.603   0.000  -0.000 -18.968  -0.000
 -0.000  -0.000  -0.000   0.000   8.545   0.000  -0.000 -18.878
 total augmentation occupancy for first ion, spin component:           1
  8.505  -3.782   0.000  -1.269   0.000   0.000  -0.232   0.000
 -3.782   1.803  -0.000   0.809   0.000  -0.000   0.140  -0.000
  0.000  -0.000   1.188   0.000   0.000   0.076   0.000   0.000
 -1.269   0.809   0.000   2.419   0.000   0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.188   0.000   0.000   0.076
  0.000  -0.000   0.076   0.000   0.000   0.005   0.000   0.000
 -0.232   0.140   0.000   0.247   0.000   0.000   0.029   0.000
  0.000  -0.000   0.000   0.000   0.076   0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time    0.0652: real time    0.0655
    FORHF :  cpu time    2.1418: real time    2.1473
    FORNL :  cpu time    0.0148: real time    0.0151
    STRESS:  cpu time    0.2699: real time    0.2708
    FORCOR:  cpu time    2.1555: real time    2.1617
    OFIELD:  cpu time    0.0060: real time    0.0060

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF b3-lyp    
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    1.9889
 VDW_A1       =    0.3981
 VDW_A2       =    4.4211
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.07789

 E6    (eV) :    -0.0380
 E8    (eV) :    -0.0399
 % E8        : 51.27
    FORVDW:  cpu time    0.0113: real time    0.0114

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11688     0.11688     0.11688
  Ewald    -170.11674  -170.11674   888.14898    -0.00000     0.00000     0.00000
  Hartree    35.01726    35.01727   823.83510    -0.00002    -0.00000    -0.00000
  E(xc)     -32.19012   -32.19012   -30.46453     0.00000     0.00000     0.00000
  Local      13.01096    13.01095 -1799.26530     0.00001     0.00000    -0.00000
  n-local   -13.59264   -13.59264   -18.43192    -0.00000     0.00000    -0.00000
  augment     0.54483     0.54483     0.46706     0.00000    -0.00000     0.00000
  Kinetic   175.23905   175.23904   145.84905     0.00002     0.00000     0.00000
  Fock       -8.05906    -8.05906   -10.13936     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.11465     0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02957    -0.02957     0.00131     0.00000    -0.00000     0.00000
  in kB      -0.01244    -0.01244     0.00055     0.00000    -0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3809.09
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.232325143     0.000000000  0.000000000  0.236276743

  length of vectors
    30.000000000 30.000000000  4.232325143     0.033333333  0.033333333  0.236276743


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.986E-06 0.281E-06 -.143E+03   -.306E-20 -.306E-20 0.150E+03   -.165E-23 -.827E-23 -.640E+01
   0.529E-06 0.584E-06 -.348E+02   0.318E-20 0.318E-20 0.412E+02   0.414E-24 -.145E-23 -.619E+01
   0.872E-06 0.382E-05 0.152E+03   0.635E-20 0.635E-20 -.192E+03   0.232E-22 -.993E-23 0.362E+02
 -----------------------------------------------------------------------------------------------
   0.239E-05 0.470E-05 -.260E+02   0.647E-20 0.647E-20 0.284E-13   0.219E-22 -.196E-22 0.236E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.23063         0.000000     -0.000000     -0.000200
      0.00000      0.00000      1.07976         0.000000      0.000000      0.000938
      0.00000      0.00000      3.08417        -0.000000      0.000000     -0.000738
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000005     -0.000142


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -23.73854644 eV

  energy  without entropy=      -23.73854644  energy(sigma->0) =      -23.73854644
  enthalpy is  TOTEN    =       -23.73616900 eV   P V=        0.00237745



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


    POTLOK:  cpu time    2.1069: real time    2.1123


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


     LOOP+:  cpu time  835.9371: real time  838.9866
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   230083. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7761. kBytes
   fftplans  :      65219. kBytes
   grid      :     110378. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:        587. kBytes
   wavefun   :      16131. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      852.649
                            User time (sec):      774.317
                          System time (sec):       78.332
                         Elapsed time (sec):      855.953
  
                   Maximum memory used (kb):      364220.
                   Average memory used (kb):           0.
  
                          Minor page faults:      2443399
                          Major page faults:            0
                 Voluntary context switches:          994
