 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:26:31
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   SYSTEM = Al Lattice Relaxation  HSE06-1/2x vdW-DF2, Ionic Relaxation
   GGA = PE
   LHFCALC = .TRUE.
   HFSCREEN = 0.2
   AEXX = 0.5
   AGGAC = 0.0
   LUSE_VDW = .TRUE.
   ZAB_VDW = -1.8667
   LASPH = .TRUE.
   PREC = Accurate
   ALGO = Damped
   TIME = 0.2
   ENCUT = 400
   NELM = 100
   NELMIN = 2
   ICHARGE = 1
   ISTART = 1
   ISPIN = 2
   ISYM = 0
   ISMEAR = 1
   SIGMA = 0.2
   IBRION = 1
   NSW = 100
   EDIFFG = -0.005
   ADDGRID = .TRUE.
   EDIFF = 1.E-5
   LCHARGE = .TRUE.
   LWAVE = .TRUE.
   NPAR = 4
   DEFAULT = Nr_Cores
   OPTIMUM = sqrt(Nr_Cores) and int multpl of Nr_Cores
   KPAR = 1
   LPLANE = .TRUE.
   NSIM = 4

 POTCAR:    PAW_PBE Al 04Jan2001                  
 -----------------------------------------------------------------------------
|                                                                             |
|           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 use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have switched on vdW-DFT.                                           |
|     This routine was written and supplied by Jiri Klimes. We recommend      |
|     that you carefully read and cite the following publications:            |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          J. Phys.: Cond Matt. 22 022201 (2010)                              |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          Phys. Rev. B. 83, 195131 (2011)                                    |
|     and references therein.                                                 |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Al 04Jan2001                  
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =    53.5387 eV,    3.9350 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al 04Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)                               
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.052                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.939    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.966    radius for radial grids                                                     
   RDEPT  =    1.856    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -7.7528455     23  1.900                                                                 
     0     -3.3096929     23  1.900                                                                 
     1     -2.7120682     23  1.900                                                                 
     1     13.6058260     23  1.900                                                                 
     2     -2.7211652      7  1.900                                                                 
  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
 
  PAW_PBE Al 04Jan2001                  :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
 
 
 POSCAR: Al
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.667  0.667  0.000-   2 2.86   2 2.86   2 2.86
   2  0.000  0.000  0.121-   1 2.86   1 2.86   3 2.86   3 2.86   1 2.86   3 2.86
   3  0.333  0.333  0.241-   4 2.86   2 2.86   2 2.86   4 2.86   4 2.86   2 2.86
   4  0.667  0.667  0.362-   3 2.86   5 2.86   5 2.86   3 2.86   3 2.86   5 2.86
   5  0.000  0.000  0.483-   4 2.86   4 2.86   4 2.86
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :     136.7027

  direct lattice vectors                    reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569

  position of ions in fractional coordinates (direct lattice)
     0.666666667  0.666666667  0.000000000
     0.000000000  0.000000000  0.120683576
     0.333333333  0.333333333  0.241367153
     0.666666667  0.666666667  0.362050729
     0.000000000  0.000000000  0.482734305

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5

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

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    7    7    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049994455 -0.028864312  0.000000000     0.142857143  0.000000000  0.000000000
     0.000000000  0.057728624  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  0.051726569     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.057728624  0.057728624  0.051726569

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     25 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857 -0.000000  0.000000      2.000000
  0.142857  0.142857  0.000000      2.000000
  0.000000  0.142857  0.000000      2.000000
  0.285714 -0.000000  0.000000      2.000000
  0.285714  0.285714  0.000000      2.000000
  0.000000  0.285714  0.000000      2.000000
  0.428571 -0.000000  0.000000      2.000000
  0.428571  0.428571  0.000000      2.000000
  0.000000  0.428571  0.000000      2.000000
  0.285714  0.142857  0.000000      2.000000
  0.142857  0.285714  0.000000      2.000000
 -0.142857  0.142857  0.000000      2.000000
  0.428571  0.142857  0.000000      2.000000
  0.285714  0.428571  0.000000      2.000000
 -0.142857  0.285714  0.000000      2.000000
  0.285714 -0.142857  0.000000      2.000000
 -0.142857 -0.428571  0.000000      2.000000
 -0.428571 -0.285714  0.000000      2.000000
 -0.428571  0.142857  0.000000      2.000000
  0.428571 -0.428571  0.000000      2.000000
 -0.142857  0.428571  0.000000      2.000000
 -0.428571  0.285714  0.000000      2.000000
  0.285714 -0.428571  0.000000      2.000000
 -0.285714  0.285714  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049994 -0.028864  0.000000      2.000000
  0.049994  0.028864  0.000000      2.000000
  0.000000  0.057729  0.000000      2.000000
  0.099989 -0.057729  0.000000      2.000000
  0.099989  0.057729  0.000000      2.000000
  0.000000  0.115457  0.000000      2.000000
  0.149983 -0.086593  0.000000      2.000000
  0.149983  0.086593  0.000000      2.000000
  0.000000  0.173186  0.000000      2.000000
  0.099989  0.000000  0.000000      2.000000
  0.049994  0.086593  0.000000      2.000000
 -0.049994  0.086593  0.000000      2.000000
  0.149983 -0.028864  0.000000      2.000000
  0.099989  0.115457  0.000000      2.000000
 -0.049994  0.144322  0.000000      2.000000
  0.099989 -0.115457  0.000000      2.000000
 -0.049994 -0.144322  0.000000      2.000000
 -0.149983 -0.028864  0.000000      2.000000
 -0.149983  0.144322  0.000000      2.000000
  0.149983 -0.259779  0.000000      2.000000
 -0.049994  0.202050  0.000000      2.000000
 -0.149983  0.202050  0.000000      2.000000
  0.099989 -0.230914  0.000000      2.000000
 -0.099989  0.173186  0.000000      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     49 k-points in 1st BZ
 the following     49 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.02040816   1 t-inv F
  0.142857 -0.000000  0.000000    0.02040816   2 t-inv F
  0.142857  0.142857  0.000000    0.02040816   3 t-inv F
  0.000000  0.142857  0.000000    0.02040816   4 t-inv F
  0.285714 -0.000000  0.000000    0.02040816   5 t-inv F
  0.285714  0.285714  0.000000    0.02040816   6 t-inv F
  0.000000  0.285714  0.000000    0.02040816   7 t-inv F
  0.428571 -0.000000  0.000000    0.02040816   8 t-inv F
  0.428571  0.428571  0.000000    0.02040816   9 t-inv F
  0.000000  0.428571  0.000000    0.02040816  10 t-inv F
  0.285714  0.142857  0.000000    0.02040816  11 t-inv F
  0.142857  0.285714  0.000000    0.02040816  12 t-inv F
 -0.142857  0.142857  0.000000    0.02040816  13 t-inv F
  0.428571  0.142857  0.000000    0.02040816  14 t-inv F
  0.285714  0.428571  0.000000    0.02040816  15 t-inv F
 -0.142857  0.285714  0.000000    0.02040816  16 t-inv F
  0.285714 -0.142857  0.000000    0.02040816  17 t-inv F
 -0.142857 -0.428571  0.000000    0.02040816  18 t-inv F
 -0.428571 -0.285714  0.000000    0.02040816  19 t-inv F
 -0.428571  0.142857  0.000000    0.02040816  20 t-inv F
  0.428571 -0.428571  0.000000    0.02040816  21 t-inv F
 -0.142857  0.428571  0.000000    0.02040816  22 t-inv F
 -0.428571  0.285714  0.000000    0.02040816  23 t-inv F
  0.285714 -0.428571  0.000000    0.02040816  24 t-inv F
 -0.285714  0.285714  0.000000    0.02040816  25 t-inv F
 -0.142857  0.000000  0.000000    0.02040816   2 t-inv T
 -0.142857 -0.142857  0.000000    0.02040816   3 t-inv T
  0.000000 -0.142857  0.000000    0.02040816   4 t-inv T
 -0.285714  0.000000  0.000000    0.02040816   5 t-inv T
 -0.285714 -0.285714  0.000000    0.02040816   6 t-inv T
  0.000000 -0.285714  0.000000    0.02040816   7 t-inv T
 -0.428571  0.000000  0.000000    0.02040816   8 t-inv T
 -0.428571 -0.428571  0.000000    0.02040816   9 t-inv T
  0.000000 -0.428571  0.000000    0.02040816  10 t-inv T
 -0.285714 -0.142857  0.000000    0.02040816  11 t-inv T
 -0.142857 -0.285714  0.000000    0.02040816  12 t-inv T
  0.142857 -0.142857  0.000000    0.02040816  13 t-inv T
 -0.428571 -0.142857  0.000000    0.02040816  14 t-inv T
 -0.285714 -0.428571  0.000000    0.02040816  15 t-inv T
  0.142857 -0.285714  0.000000    0.02040816  16 t-inv T
 -0.285714  0.142857  0.000000    0.02040816  17 t-inv T
  0.142857  0.428571  0.000000    0.02040816  18 t-inv T
  0.428571  0.285714  0.000000    0.02040816  19 t-inv T
  0.428571 -0.142857  0.000000    0.02040816  20 t-inv T
 -0.428571  0.428571  0.000000    0.02040816  21 t-inv T
  0.142857 -0.428571  0.000000    0.02040816  22 t-inv T
  0.428571 -0.285714  0.000000    0.02040816  23 t-inv T
 -0.285714  0.428571  0.000000    0.02040816  24 t-inv T
  0.285714 -0.285714  0.000000    0.02040816  25 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     25   k-points in BZ     NKDIM =     49   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  50400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 114978
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  126
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  252
   support grid    NGXF=    80 NGYF=   80 NGZF=  504
   ions per type =               5
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.84 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.67 a.u.

 SYSTEM =  Al Lattice Relaxation  HSE06-1/2x vdW-DF
 POSCAR =  Al                                      

 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 =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.66  4.66 31.53*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   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
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    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   =      0    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    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 = 0.13E+47 mass=  -0.187E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      15.0000    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 =     1;   SIGMA  =   0.20  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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      27.34       184.50
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.783754  1.481079  8.357645  0.614270
  Thomas-Fermi vector in A             =   1.887746
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    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     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   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
   FOCKCORR=     1    mode to apply convergence corrections
   LFOCKACE=     T    use Adeptively-Compressed-Exchange operator
   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    =    0.5000 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.5000 LDA exchange part
   AGGAX   =    0.5000 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    0.0000 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

 vdW DFT:
   LUSE_VDW   =     T    switch on vdW DFT
   Zab_VDW    =******    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000
   -- rVV10 --
   BPARAM     = 6.3000
   CPARAM     = 0.0093

 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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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



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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 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            8
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.020
   0.04999445 -0.02886431  0.00000000       0.041
   0.04999445  0.02886431  0.00000000       0.041
   0.00000000  0.05772862  0.00000000       0.041
   0.09998891 -0.05772862  0.00000000       0.041
   0.09998891  0.05772862  0.00000000       0.041
   0.00000000  0.11545725  0.00000000       0.041
   0.14998336 -0.08659294  0.00000000       0.041
   0.14998336  0.08659294  0.00000000       0.041
   0.00000000  0.17318587  0.00000000       0.041
   0.09998891  0.00000000  0.00000000       0.041
   0.04999445  0.08659294  0.00000000       0.041
  -0.04999445  0.08659294  0.00000000       0.041
   0.14998336 -0.02886431  0.00000000       0.041
   0.09998891  0.11545725  0.00000000       0.041
  -0.04999445  0.14432156  0.00000000       0.041
   0.09998891 -0.11545725  0.00000000       0.041
  -0.04999445 -0.14432156  0.00000000       0.041
  -0.14998336 -0.02886431  0.00000000       0.041
  -0.14998336  0.14432156  0.00000000       0.041
   0.14998336 -0.25977881  0.00000000       0.041
  -0.04999445  0.20205018  0.00000000       0.041
  -0.14998336  0.20205018  0.00000000       0.041
   0.09998891 -0.23091449  0.00000000       0.041
  -0.09998891  0.17318587  0.00000000       0.041
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.020
   0.14285714 -0.00000000  0.00000000       0.041
   0.14285714  0.14285714  0.00000000       0.041
   0.00000000  0.14285714  0.00000000       0.041
   0.28571429 -0.00000000  0.00000000       0.041
   0.28571429  0.28571429  0.00000000       0.041
   0.00000000  0.28571429  0.00000000       0.041
   0.42857143 -0.00000000  0.00000000       0.041
   0.42857143  0.42857143  0.00000000       0.041
   0.00000000  0.42857143  0.00000000       0.041
   0.28571429  0.14285714  0.00000000       0.041
   0.14285714  0.28571429  0.00000000       0.041
  -0.14285714  0.14285714  0.00000000       0.041
   0.42857143  0.14285714  0.00000000       0.041
   0.28571429  0.42857143  0.00000000       0.041
  -0.14285714  0.28571429  0.00000000       0.041
   0.28571429 -0.14285714  0.00000000       0.041
  -0.14285714 -0.42857143  0.00000000       0.041
  -0.42857143 -0.28571429  0.00000000       0.041
  -0.42857143  0.14285714  0.00000000       0.041
   0.42857143 -0.42857143  0.00000000       0.041
  -0.14285714  0.42857143  0.00000000       0.041
  -0.42857143  0.28571429  0.00000000       0.041
   0.28571429 -0.42857143  0.00000000       0.041
  -0.28571429  0.28571429  0.00000000       0.041
 
 position of ions in fractional coordinates (direct lattice) 
   0.66666667  0.66666667  0.00000000
   0.00000000  0.00000000  0.12068358
   0.33333333  0.33333333  0.24136715
   0.66666667  0.66666667  0.36205073
   0.00000000  0.00000000  0.48273431
 
 position of ions in cartesian coordinates  (Angst):
   2.85745977  1.64975517  0.00000000
   0.00000000  0.00000000  2.33310613
   1.42872988  0.82487758  4.66621226
   2.85745977  1.64975517  6.99931839
   0.00000000  0.00000000  9.33242453
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2523
 k-point   2 :   0.1429-0.0000 0.0000  plane waves:    2494
 k-point   3 :   0.1429 0.1429 0.0000  plane waves:    2494
 k-point   4 :   0.0000 0.1429 0.0000  plane waves:    2494
 k-point   5 :   0.2857-0.0000 0.0000  plane waves:    2500
 k-point   6 :   0.2857 0.2857 0.0000  plane waves:    2500
 k-point   7 :   0.0000 0.2857 0.0000  plane waves:    2500
 k-point   8 :   0.4286-0.0000 0.0000  plane waves:    2488
 k-point   9 :   0.4286 0.4286 0.0000  plane waves:    2488
 k-point  10 :   0.0000 0.4286 0.0000  plane waves:    2488
 k-point  11 :   0.2857 0.1429 0.0000  plane waves:    2495
 k-point  12 :   0.1429 0.2857 0.0000  plane waves:    2495
 k-point  13 :  -0.1429 0.1429 0.0000  plane waves:    2495
 k-point  14 :   0.4286 0.1429 0.0000  plane waves:    2488
 k-point  15 :   0.2857 0.4286 0.0000  plane waves:    2488
 k-point  16 :  -0.1429 0.2857 0.0000  plane waves:    2488
 k-point  17 :   0.2857-0.1429 0.0000  plane waves:    2488
 k-point  18 :  -0.1429-0.4286 0.0000  plane waves:    2488
 k-point  19 :  -0.4286-0.2857 0.0000  plane waves:    2488
 k-point  20 :  -0.4286 0.1429 0.0000  plane waves:    2468
 k-point  21 :   0.4286-0.4286 0.0000  plane waves:    2468
 k-point  22 :  -0.1429 0.4286 0.0000  plane waves:    2468
 k-point  23 :  -0.4286 0.2857 0.0000  plane waves:    2459
 k-point  24 :   0.2857-0.4286 0.0000  plane waves:    2459
 k-point  25 :  -0.2857 0.2857 0.0000  plane waves:    2459

 maximum and minimum number of plane-waves per node :       649      596

 maximum number of plane-waves:      2523
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   31
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -31


 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 = 14; NGY = 14; NGZ = 96

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.301 (default was   1.041)
       energy cutoff for augmentation   1600.0

 real space projection operators:
  total allocation   :        447.12 KBytes
  max/ min on nodes  :        131.34         92.67

 Maximum index for augmentation-charges in exchange          388
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    45544. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1108. kBytes
   fftplans  :       4459. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:        271. kBytes
   wavefun   :       6489. kBytes
 
     INWAV:  cpu time      0.1807: real time      0.1823
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 63
  (NGX  = 40   NGY  = 40   NGZ  =252)
  gives a total of   5103 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges         7066 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.344
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time      0.0021: real time      0.0021


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      1.2604: real time      1.2700
    SETDIJ:  cpu time      1.2506: real time      1.2565
    TRIAL :  cpu time     70.0848: real time     70.7088
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     72.7133: real time     73.4160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1292045E+02  (-0.1554625E+00)
 number of electron      15.0000000 magnetization       0.0000284
 augmentation part       -0.2070162 magnetization       0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.91613806
  -exchange      EXHF   =        33.32408425
  -V(xc)+E(xc)   XCENC  =       -83.62731967
  PAW double counting   =       431.39471283     -330.45856223
  entropy T*S    EENTRO =        -0.00911099
  eigenvalues    EBANDS =       -32.82666502
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.92045495 eV

  energy without entropy =      -12.91134396  energy(sigma->0) =      -12.91741795
  exchange ACFDT corr.  =        -0.01563519  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7268: real time      0.7326
    SETDIJ:  cpu time      1.2403: real time      1.2460
    TRIAL :  cpu time     70.9961: real time     71.6047
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1141: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     73.0792: real time     73.7004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1435460E+00  (-0.1930375E+00)
 number of electron      15.0000000 magnetization       0.0000244
 augmentation part       -0.1794188 magnetization       0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.59300526
  -exchange      EXHF   =        33.33269452
  -V(xc)+E(xc)   XCENC  =       -83.60114743
  PAW double counting   =       636.53975271     -535.58486265
  entropy T*S    EENTRO =        -0.00912602
  eigenvalues    EBANDS =       -33.34715103
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.06400098 eV

  energy without entropy =      -13.05487495  energy(sigma->0) =      -13.06095897
  exchange ACFDT corr.  =        -0.01527197  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7300
    SETDIJ:  cpu time      1.2480: real time      1.2532
    TRIAL :  cpu time     70.6577: real time     71.2476
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1188: real time      0.1199
    --------------------------------------------
      LOOP:  cpu time     72.7506: real time     73.3526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731929E+00  (-0.1731748E+00)
 number of electron      15.0000000 magnetization       0.0000106
 augmentation part       -0.1509240 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.39303439
  -exchange      EXHF   =        33.34658726
  -V(xc)+E(xc)   XCENC  =       -83.56628418
  PAW double counting   =      1237.13935502    -1136.16104035
  entropy T*S    EENTRO =        -0.00962914
  eigenvalues    EBANDS =       -33.79248035
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.23719384 eV

  energy without entropy =      -13.22756470  energy(sigma->0) =      -13.23398413
  exchange ACFDT corr.  =        -0.01517686  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7297
    SETDIJ:  cpu time      1.2349: real time      1.2400
    TRIAL :  cpu time     69.4716: real time     70.0446
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1141: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     71.5465: real time     72.1313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1546741E+00  (-0.1432354E+00)
 number of electron      15.0000000 magnetization      -0.0000138
 augmentation part       -0.1249322 magnetization      -0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.38504322
  -exchange      EXHF   =        33.36208276
  -V(xc)+E(xc)   XCENC  =       -83.53503533
  PAW double counting   =      2621.78091515    -2520.78361527
  entropy T*S    EENTRO =        -0.01043797
  eigenvalues    EBANDS =       -34.02037205
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.39186795 eV

  energy without entropy =      -13.38142998  energy(sigma->0) =      -13.38838863
  exchange ACFDT corr.  =        -0.01547057  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7292
    SETDIJ:  cpu time      1.2242: real time      1.2294
    TRIAL :  cpu time     69.1957: real time     69.7569
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1143: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     71.2594: real time     71.8325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294680E+00  (-0.1187789E+00)
 number of electron      15.0000000 magnetization      -0.0000485
 augmentation part       -0.1023958 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.46477900
  -exchange      EXHF   =        33.37528602
  -V(xc)+E(xc)   XCENC  =       -83.51434412
  PAW double counting   =      5244.52282533    -5143.51555072
  entropy T*S    EENTRO =        -0.01128911
  eigenvalues    EBANDS =       -34.11316467
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.52133598 eV

  energy without entropy =      -13.51004687  energy(sigma->0) =      -13.51757294
  exchange ACFDT corr.  =        -0.01595599  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2388: real time      1.2439
    TRIAL :  cpu time     69.2452: real time     69.8015
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1140: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     71.3225: real time     71.8907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081472E+00  (-0.9711004E-01)
 number of electron      15.0000000 magnetization      -0.0000922
 augmentation part       -0.0829225 magnetization      -0.0000203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.56731198
  -exchange      EXHF   =        33.38338567
  -V(xc)+E(xc)   XCENC  =       -83.50558392
  PAW double counting   =      9486.09963997    -9385.09204229
  entropy T*S    EENTRO =        -0.01202546
  eigenvalues    EBANDS =       -34.13511068
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.62948318 eV

  energy without entropy =      -13.61745773  energy(sigma->0) =      -13.62547470
  exchange ACFDT corr.  =        -0.01644156  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7269
    SETDIJ:  cpu time      1.2390: real time      1.2441
    TRIAL :  cpu time     69.3229: real time     69.8767
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1142: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     71.3992: real time     71.9648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8787172E-01  (-0.7545914E-01)
 number of electron      15.0000000 magnetization      -0.0001422
 augmentation part       -0.0657198 magnetization      -0.0000253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.66552914
  -exchange      EXHF   =        33.38570672
  -V(xc)+E(xc)   XCENC  =       -83.50590326
  PAW double counting   =     15609.74399963   -15508.74313476
  entropy T*S    EENTRO =        -0.01260289
  eigenvalues    EBANDS =       -34.11929780
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.71735490 eV

  energy without entropy =      -13.70475202  energy(sigma->0) =      -13.71315394
  exchange ACFDT corr.  =        -0.01684479  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7274
    SETDIJ:  cpu time      1.2330: real time      1.2382
    TRIAL :  cpu time     64.3685: real time     64.8938
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1135: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time     66.4387: real time     66.9759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6737999E-01  (-0.5513628E-01)
 number of electron      15.0000000 magnetization      -0.0001953
 augmentation part       -0.0502312 magnetization      -0.0000278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.72739079
  -exchange      EXHF   =        33.38373137
  -V(xc)+E(xc)   XCENC  =       -83.51059457
  PAW double counting   =     23784.45601477   -23683.46493205
  entropy T*S    EENTRO =        -0.01303551
  eigenvalues    EBANDS =       -34.10778989
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.78473489 eV

  energy without entropy =      -13.77169938  energy(sigma->0) =      -13.78038972
  exchange ACFDT corr.  =        -0.01715509  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7274
    SETDIJ:  cpu time      1.2374: real time      1.2427
    TRIAL :  cpu time     64.2441: real time     64.7656
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1141: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     66.3194: real time     66.8529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4853287E-01  (-0.3786637E-01)
 number of electron      15.0000000 magnetization      -0.0002496
 augmentation part       -0.0364478 magnetization      -0.0000273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.74270087
  -exchange      EXHF   =        33.38008547
  -V(xc)+E(xc)   XCENC  =       -83.51543408
  PAW double counting   =     34041.66043037   -33940.67868636
  entropy T*S    EENTRO =        -0.01335434
  eigenvalues    EBANDS =       -34.12275593
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83326776 eV

  energy without entropy =      -13.81991342  energy(sigma->0) =      -13.82881631
  exchange ACFDT corr.  =        -0.01738815  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2354: real time      1.2405
    TRIAL :  cpu time     64.4534: real time     64.9810
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     66.5272: real time     67.0668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3280363E-01  (-0.2407567E-01)
 number of electron      15.0000000 magnetization      -0.0003038
 augmentation part       -0.0247948 magnetization      -0.0000252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.74323398
  -exchange      EXHF   =        33.37707849
  -V(xc)+E(xc)   XCENC  =       -83.51819311
  PAW double counting   =     46054.04894364   -45953.07417740
  entropy T*S    EENTRO =        -0.01359301
  eigenvalues    EBANDS =       -34.14196384
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86607139 eV

  energy without entropy =      -13.85247838  energy(sigma->0) =      -13.86154039
  exchange ACFDT corr.  =        -0.01756583  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7280
    SETDIJ:  cpu time      1.2444: real time      1.2495
    TRIAL :  cpu time     64.5172: real time     65.0489
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1141: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     66.6000: real time     67.1435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2043018E-01  (-0.1388128E-01)
 number of electron      15.0000000 magnetization      -0.0003565
 augmentation part       -0.0156466 magnetization      -0.0000204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.75941589
  -exchange      EXHF   =        33.37558012
  -V(xc)+E(xc)   XCENC  =       -83.51893995
  PAW double counting   =     58903.98448958   -58803.01437278
  entropy T*S    EENTRO =        -0.01377420
  eigenvalues    EBANDS =       -34.13907880
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88650157 eV

  energy without entropy =      -13.87272737  energy(sigma->0) =      -13.88191017
  exchange ACFDT corr.  =        -0.01770995  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7284
    SETDIJ:  cpu time      1.2462: real time      1.2515
    TRIAL :  cpu time     64.6322: real time     65.1708
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1139: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     66.7168: real time     67.2675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147773E-01  (-0.7158507E-02)
 number of electron      15.0000000 magnetization      -0.0004068
 augmentation part       -0.0090127 magnetization      -0.0000133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78533532
  -exchange      EXHF   =        33.37511749
  -V(xc)+E(xc)   XCENC  =       -83.51897295
  PAW double counting   =     71279.53631255   -71178.56972494
  entropy T*S    EENTRO =        -0.01391276
  eigenvalues    EBANDS =       -34.12043109
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89797930 eV

  energy without entropy =      -13.88406654  energy(sigma->0) =      -13.89334171
  exchange ACFDT corr.  =        -0.01783084  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2332: real time      1.2382
    TRIAL :  cpu time     64.3881: real time     64.9213
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1137: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time     66.4595: real time     67.0045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5740745E-02  (-0.3276943E-02)
 number of electron      15.0000000 magnetization      -0.0004537
 augmentation part       -0.0045491 magnetization      -0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.80106132
  -exchange      EXHF   =        33.37489564
  -V(xc)+E(xc)   XCENC  =       -83.51936603
  PAW double counting   =     81972.90171786   -81871.93805755
  entropy T*S    EENTRO =        -0.01401963
  eigenvalues    EBANDS =       -34.10676504
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90372005 eV

  energy without entropy =      -13.88970041  energy(sigma->0) =      -13.89904683
  exchange ACFDT corr.  =        -0.01793261  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7298
    SETDIJ:  cpu time      1.2375: real time      1.2427
    TRIAL :  cpu time     64.5033: real time     65.0341
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1142: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     66.5814: real time     67.1240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2520889E-02  (-0.1309966E-02)
 number of electron      15.0000000 magnetization      -0.0004977
 augmentation part       -0.0017542 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.80271473
  -exchange      EXHF   =        33.37456442
  -V(xc)+E(xc)   XCENC  =       -83.52030506
  PAW double counting   =     90280.52920546   -90179.56830882
  entropy T*S    EENTRO =        -0.01410264
  eigenvalues    EBANDS =       -34.10349173
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90624094 eV

  energy without entropy =      -13.89213829  energy(sigma->0) =      -13.90154005
  exchange ACFDT corr.  =        -0.01801854  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7273
    SETDIJ:  cpu time      1.2369: real time      1.2421
    TRIAL :  cpu time     64.6600: real time     65.1940
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1137: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time     66.7342: real time     67.2801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9544683E-03  (-0.4681672E-03)
 number of electron      15.0000000 magnetization      -0.0005394
 augmentation part       -0.0001527 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79912128
  -exchange      EXHF   =        33.37423216
  -V(xc)+E(xc)   XCENC  =       -83.52136795
  PAW double counting   =     96072.91545106   -95971.95686171
  entropy T*S    EENTRO =        -0.01416764
  eigenvalues    EBANDS =       -34.10425421
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90719540 eV

  energy without entropy =      -13.89302776  energy(sigma->0) =      -13.90247286
  exchange ACFDT corr.  =        -0.01809107  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7277
    SETDIJ:  cpu time      1.2436: real time      1.2487
    TRIAL :  cpu time     64.6024: real time     65.1410
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1140: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     66.6838: real time     67.2345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3260876E-03  (-0.1831469E-03)
 number of electron      15.0000000 magnetization      -0.0005803
 augmentation part        0.0006465 magnetization       0.0000075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79668965
  -exchange      EXHF   =        33.37410018
  -V(xc)+E(xc)   XCENC  =       -83.52213521
  PAW double counting   =     99631.05139761   -99530.09430982
  entropy T*S    EENTRO =        -0.01421887
  eigenvalues    EBANDS =       -34.10454610
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90752149 eV

  energy without entropy =      -13.89330262  energy(sigma->0) =      -13.90278187
  exchange ACFDT corr.  =        -0.01815231  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7278
    SETDIJ:  cpu time      1.2364: real time      1.2416
    TRIAL :  cpu time     64.1007: real time     64.6347
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1140: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     66.1752: real time     66.7211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1337105E-03  (-0.1095281E-03)
 number of electron      15.0000000 magnetization      -0.0006219
 augmentation part        0.0009431 magnetization       0.0000099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79550658
  -exchange      EXHF   =        33.37420156
  -V(xc)+E(xc)   XCENC  =       -83.52252564
  PAW double counting   =    101484.28875756  -101383.33241896
  entropy T*S    EENTRO =        -0.01425950
  eigenvalues    EBANDS =       -34.10477341
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90765520 eV

  energy without entropy =      -13.89339570  energy(sigma->0) =      -13.90290204
  exchange ACFDT corr.  =        -0.01820400  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7289
    SETDIJ:  cpu time      1.2388: real time      1.2441
    TRIAL :  cpu time     64.5110: real time     65.0473
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1142: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     66.5892: real time     67.1377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9299934E-04  (-0.9116464E-04)
 number of electron      15.0000000 magnetization      -0.0006650
 augmentation part        0.0009555 magnetization       0.0000115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79405003
  -exchange      EXHF   =        33.37444795
  -V(xc)+E(xc)   XCENC  =       -83.52267862
  PAW double counting   =    102211.24962683  -102110.29356390
  entropy T*S    EENTRO =        -0.01429195
  eigenvalues    EBANDS =       -34.10610009
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90774820 eV

  energy without entropy =      -13.89345625  energy(sigma->0) =      -13.90298422
  exchange ACFDT corr.  =        -0.01824765  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7284
    SETDIJ:  cpu time      1.2336: real time      1.2387
    TRIAL :  cpu time     64.3517: real time     64.8868
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1138: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time     66.4233: real time     66.9708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8445421E-04  (-0.7903515E-04)
 number of electron      15.0000000 magnetization      -0.0007105
 augmentation part        0.0008308 magnetization       0.0000125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79248394
  -exchange      EXHF   =        33.37474266
  -V(xc)+E(xc)   XCENC  =       -83.52274232
  PAW double counting   =    102296.21515437  -102195.25922921
  entropy T*S    EENTRO =        -0.01431810
  eigenvalues    EBANDS =       -34.10781143
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90783266 eV

  energy without entropy =      -13.89351456  energy(sigma->0) =      -13.90305996
  exchange ACFDT corr.  =        -0.01828445  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7293
    SETDIJ:  cpu time      1.2320: real time      1.2373
    TRIAL :  cpu time     64.1897: real time     64.7255
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1138: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     66.2615: real time     66.8097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7529014E-04  (-0.6548819E-04)
 number of electron      15.0000000 magnetization      -0.0007588
 augmentation part        0.0006578 magnetization       0.0000126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79139422
  -exchange      EXHF   =        33.37503184
  -V(xc)+E(xc)   XCENC  =       -83.52278769
  PAW double counting   =    102073.75953651  -101972.80361092
  entropy T*S    EENTRO =        -0.01433940
  eigenvalues    EBANDS =       -34.10919453
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90790795 eV

  energy without entropy =      -13.89356855  energy(sigma->0) =      -13.90312815
  exchange ACFDT corr.  =        -0.01831551  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7285
    SETDIJ:  cpu time      1.2382: real time      1.2434
    TRIAL :  cpu time     64.4679: real time     65.0053
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1142: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     66.5451: real time     67.0946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6309088E-04  (-0.5227783E-04)
 number of electron      15.0000000 magnetization      -0.0008098
 augmentation part        0.0004844 magnetization       0.0000118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79068505
  -exchange      EXHF   =        33.37529708
  -V(xc)+E(xc)   XCENC  =       -83.52283124
  PAW double counting   =    101741.62131539  -101640.66536240
  entropy T*S    EENTRO =        -0.01435692
  eigenvalues    EBANDS =       -34.11019458
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90797104 eV

  energy without entropy =      -13.89361412  energy(sigma->0) =      -13.90318540
  exchange ACFDT corr.  =        -0.01834181  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7287
    SETDIJ:  cpu time      1.2526: real time      1.2579
    TRIAL :  cpu time     64.4306: real time     64.9603
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1141: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     66.5221: real time     67.0642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5080785E-04  (-0.4126298E-04)
 number of electron      15.0000000 magnetization      -0.0008638
 augmentation part        0.0003318 magnetization       0.0000103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79000217
  -exchange      EXHF   =        33.37553698
  -V(xc)+E(xc)   XCENC  =       -83.52286984
  PAW double counting   =    101404.78684740  -101303.83096335
  entropy T*S    EENTRO =        -0.01437146
  eigenvalues    EBANDS =       -34.11104309
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90802184 eV

  energy without entropy =      -13.89365038  energy(sigma->0) =      -13.90323136
  exchange ACFDT corr.  =        -0.01836420  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2364: real time      1.2419
    TRIAL :  cpu time     64.4765: real time     65.0132
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1139: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     66.5515: real time     67.1004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4038113E-04  (-0.3257433E-04)
 number of electron      15.0000000 magnetization      -0.0009208
 augmentation part        0.0002090 magnetization       0.0000085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78930031
  -exchange      EXHF   =        33.37575569
  -V(xc)+E(xc)   XCENC  =       -83.52289974
  PAW double counting   =    101110.14238730  -101009.18649407
  entropy T*S    EENTRO =        -0.01438366
  eigenvalues    EBANDS =       -34.11196880
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90806223 eV

  energy without entropy =      -13.89367857  energy(sigma->0) =      -13.90326767
  exchange ACFDT corr.  =        -0.01838326  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2366: real time      1.2421
    TRIAL :  cpu time     64.4712: real time     65.0068
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1139: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     66.5463: real time     67.0942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3213673E-04  (-0.2610352E-04)
 number of electron      15.0000000 magnetization      -0.0009807
 augmentation part        0.0001161 magnetization       0.0000068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78878117
  -exchange      EXHF   =        33.37595715
  -V(xc)+E(xc)   XCENC  =       -83.52292141
  PAW double counting   =    100877.17807915  -100776.22215612
  entropy T*S    EENTRO =        -0.01439398
  eigenvalues    EBANDS =       -34.11271746
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90809436 eV

  energy without entropy =      -13.89370038  energy(sigma->0) =      -13.90329637
  exchange ACFDT corr.  =        -0.01839958  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2395: real time      1.2447
    TRIAL :  cpu time     64.5921: real time     65.1260
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1138: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     66.6696: real time     67.2156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2591607E-04  (-0.2133645E-04)
 number of electron      15.0000000 magnetization      -0.0010434
 augmentation part        0.0000483 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78842693
  -exchange      EXHF   =        33.37614211
  -V(xc)+E(xc)   XCENC  =       -83.52293996
  PAW double counting   =    100706.84178573  -100605.88584183
  entropy T*S    EENTRO =        -0.01440281
  eigenvalues    EBANDS =       -34.11327458
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90812028 eV

  energy without entropy =      -13.89371747  energy(sigma->0) =      -13.90331934
  exchange ACFDT corr.  =        -0.01841364  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7273
    SETDIJ:  cpu time      1.2380: real time      1.2432
    TRIAL :  cpu time     64.3005: real time     64.8290
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1140: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     66.3762: real time     66.9166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2123402E-04  (-0.1767525E-04)
 number of electron      15.0000000 magnetization      -0.0011091
 augmentation part        0.0000007 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78813913
  -exchange      EXHF   =        33.37630998
  -V(xc)+E(xc)   XCENC  =       -83.52295980
  PAW double counting   =    100588.97099322  -100488.01502628
  entropy T*S    EENTRO =        -0.01441043
  eigenvalues    EBANDS =       -34.11374584
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90814151 eV

  energy without entropy =      -13.89373108  energy(sigma->0) =      -13.90333803
  exchange ACFDT corr.  =        -0.01842579  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2385: real time      1.2436
    TRIAL :  cpu time     64.3049: real time     64.8312
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1139: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     66.3818: real time     66.9200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1758672E-04  (-0.1476455E-04)
 number of electron      15.0000000 magnetization      -0.0011778
 augmentation part       -0.0000319 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78785666
  -exchange      EXHF   =        33.37646151
  -V(xc)+E(xc)   XCENC  =       -83.52298153
  PAW double counting   =    100512.06669595  -100411.11073598
  entropy T*S    EENTRO =        -0.01441707
  eigenvalues    EBANDS =       -34.11416110
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90815910 eV

  energy without entropy =      -13.89374203  energy(sigma->0) =      -13.90335341
  exchange ACFDT corr.  =        -0.01843645  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2429: real time      1.2481
    TRIAL :  cpu time     64.5718: real time     65.1019
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1141: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     66.6530: real time     67.1953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1465729E-04  (-0.1235968E-04)
 number of electron      15.0000000 magnetization      -0.0012495
 augmentation part       -0.0000533 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78760031
  -exchange      EXHF   =        33.37659852
  -V(xc)+E(xc)   XCENC  =       -83.52300401
  PAW double counting   =    100464.79062686  -100363.83465194
  entropy T*S    EENTRO =        -0.01442289
  eigenvalues    EBANDS =       -34.11455495
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90817376 eV

  energy without entropy =      -13.89375087  energy(sigma->0) =      -13.90336613
  exchange ACFDT corr.  =        -0.01844569  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7275
    SETDIJ:  cpu time      1.2387: real time      1.2438
    TRIAL :  cpu time     64.5223: real time     65.0521
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1142: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     66.5990: real time     67.1407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1223163E-04  (-0.1033629E-04)
 number of electron      15.0000000 magnetization      -0.0013245
 augmentation part       -0.0000673 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78741976
  -exchange      EXHF   =        33.37672287
  -V(xc)+E(xc)   XCENC  =       -83.52302601
  PAW double counting   =    100437.99684809  -100337.04089046
  entropy T*S    EENTRO =        -0.01442803
  eigenvalues    EBANDS =       -34.11482699
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90818599 eV

  energy without entropy =      -13.89375796  energy(sigma->0) =      -13.90337664
  exchange ACFDT corr.  =        -0.01845381  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7276
    SETDIJ:  cpu time      1.2369: real time      1.2420
    TRIAL :  cpu time     64.4395: real time     64.9723
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1142: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     66.5142: real time     67.0591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1018977E-04  (-0.8611506E-05)
 number of electron      15.0000000 magnetization      -0.0014028
 augmentation part       -0.0000765 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78727269
  -exchange      EXHF   =        33.37683601
  -V(xc)+E(xc)   XCENC  =       -83.52304677
  PAW double counting   =    100424.24409690  -100323.28816716
  entropy T*S    EENTRO =        -0.01443259
  eigenvalues    EBANDS =       -34.11504357
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90819618 eV

  energy without entropy =      -13.89376358  energy(sigma->0) =      -13.90338531
  exchange ACFDT corr.  =        -0.01846098  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7290
    SETDIJ:  cpu time      1.2373: real time      1.2428
    TRIAL :  cpu time     64.5462: real time     65.0766
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.4431: real time     64.9754
    CHARGE:  cpu time      0.1142: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time    131.0665: real time    132.1414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8458170E-05  (-0.7138261E-05)
 number of electron      15.0000000 magnetization      -0.0014844
 augmentation part       -0.0000827 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78713899
  -exchange      EXHF   =        33.37703402
  -V(xc)+E(xc)   XCENC  =       -83.52306587
  PAW double counting   =    100418.27405340  -100317.31815196
  entropy T*S    EENTRO =        -0.01443666
  eigenvalues    EBANDS =       -34.11523715
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90820464 eV

  energy without entropy =      -13.89376797  energy(sigma->0) =      -13.90339242
  exchange ACFDT corr.  =        -0.01846734  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.9272


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7594       2 -69.6706       3 -69.7692       4 -69.6709       5 -69.7600
 
 
 
 E-fermi :   3.3402     XC(G=0):  -5.1090     alpha+bet : -8.9779

 Fermi energy:         3.3402016448

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8080      1.00000
      2      -9.9118      1.00000
      3      -8.5286      1.00000
      4      -6.6263      1.00000
      5      -4.2032      1.00000
      6      -1.4697      1.00000
      7       1.7947      1.00000
      8       4.7011     -0.00000
      9       5.3139     -0.00000
     10       7.8985     -0.00000
     11       8.0035     -0.00000
     12      11.9598      0.00000
     13      12.1347      0.00000
     14      16.3265      0.00000
     15      16.4965      0.00000
     16      16.5786      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1971      1.00000
      2      -9.2997      1.00000
      3      -7.9130      1.00000
      4      -6.0048      1.00000
      5      -3.5677      1.00000
      6      -0.8519      1.00000
      7       2.4174      1.00000
      8       5.2325     -0.00000
      9       5.8254     -0.00000
     10       8.3716     -0.00000
     11       8.4702     -0.00000
     12      10.6931      0.00000
     13      11.3662      0.00000
     14      12.3363      0.00000
     15      12.4295      0.00000
     16      12.7045      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.1971      1.00000
      2      -9.2997      1.00000
      3      -7.9130      1.00000
      4      -6.0048      1.00000
      5      -3.5678      1.00000
      6      -0.8520      1.00000
      7       2.4174      1.00000
      8       5.2325     -0.00000
      9       5.8254     -0.00000
     10       8.3717     -0.00000
     11       8.4702     -0.00000
     12      10.6932      0.00000
     13      11.2528      0.00000
     14      12.3792      0.00000
     15      12.5627      0.00000
     16      12.6787      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.1971      1.00000
      2      -9.2997      1.00000
      3      -7.9130      1.00000
      4      -6.0048      1.00000
      5      -3.5677      1.00000
      6      -0.8519      1.00000
      7       2.4174      1.00000
      8       5.2325     -0.00000
      9       5.8254     -0.00000
     10       8.3716     -0.00000
     11       8.4703     -0.00000
     12      10.6933      0.00000
     13      11.3825      0.00000
     14      12.3712      0.00000
     15      12.5338      0.00000
     16      12.5522      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.3632      1.00000
      2      -7.4614      1.00000
      3      -6.0645      1.00000
      4      -4.1428      1.00000
      5      -1.6851      1.00000
      6       0.9538      1.00000
      7       3.8234     -0.00167
      8       4.7376     -0.00000
      9       5.5172     -0.00000
     10       6.6173     -0.00000
     11       7.0500     -0.00000
     12       7.5861     -0.00000
     13       8.2360     -0.00000
     14       9.8676      0.00000
     15      10.1016      0.00000
     16      10.4877      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3633      1.00000
      2      -7.4615      1.00000
      3      -6.0646      1.00000
      4      -4.1429      1.00000
      5      -1.6852      1.00000
      6       0.9537      1.00000
      7       3.8234     -0.00167
      8       4.7375     -0.00000
      9       5.5170     -0.00000
     10       6.6174     -0.00000
     11       7.0518     -0.00000
     12       7.7912     -0.00000
     13       8.0737      0.00000
     14       9.9540      0.00000
     15      10.0840      0.00000
     16      10.3789      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3632      1.00000
      2      -7.4614      1.00000
      3      -6.0645      1.00000
      4      -4.1428      1.00000
      5      -1.6851      1.00000
      6       0.9538      1.00000
      7       3.8234     -0.00167
      8       4.7377     -0.00000
      9       5.5172     -0.00000
     10       6.6174     -0.00000
     11       7.0516     -0.00000
     12       7.7187     -0.00000
     13       8.1172      0.00000
     14       9.9225      0.00000
     15      10.0297      0.00000
     16      10.4802      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2957      1.00000
      2      -4.3884      1.00000
      3      -2.9880      1.00000
      4      -1.1463      1.00000
      5      -0.9946      1.00000
      6      -0.1518      1.00000
      7       1.1301      1.00000
      8       1.9825      1.00000
      9       3.3936      0.28261
     10       4.1039     -0.00000
     11       5.6880     -0.00000
     12       7.0558     -0.00000
     13       8.0092      0.00000
     14       9.4905      0.00000
     15       9.8880      0.00000
     16      10.5655      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.2958      1.00000
      2      -4.3885      1.00000
      3      -2.9881      1.00000
      4      -1.1463      1.00000
      5      -0.9948      1.00000
      6      -0.1519      1.00000
      7       1.1301      1.00000
      8       1.9821      1.00000
      9       3.3934      0.28334
     10       4.1037     -0.00000
     11       5.6879     -0.00000
     12       7.0554     -0.00000
     13       8.3400      0.00000
     14       9.2519      0.00000
     15       9.8414      0.00000
     16      10.4409      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.2957      1.00000
      2      -4.3884      1.00000
      3      -2.9880      1.00000
      4      -1.1462      1.00000
      5      -0.9946      1.00000
      6      -0.1518      1.00000
      7       1.1302      1.00000
      8       1.9825      1.00000
      9       3.3935      0.28269
     10       4.1039     -0.00000
     11       5.6880     -0.00000
     12       7.0552     -0.00000
     13       8.0158      0.00000
     14       9.5199      0.00000
     15       9.8323      0.00000
     16      10.4833      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9751      1.00000
      2      -8.0750      1.00000
      3      -6.6815      1.00000
      4      -4.7636      1.00000
      5      -2.3073      1.00000
      6       0.3659      1.00000
      7       3.5669     -0.03396
      8       6.1431     -0.00000
      9       6.8082     -0.00000
     10       8.0117     -0.00000
     11       8.2031     -0.00000
     12       8.5149     -0.00000
     13       8.5730      0.00000
     14       9.5866      0.00000
     15       9.7168      0.00000
     16       9.7210      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9751      1.00000
      2      -8.0750      1.00000
      3      -6.6815      1.00000
      4      -4.7636      1.00000
      5      -2.3073      1.00000
      6       0.3659      1.00000
      7       3.5669     -0.03396
      8       6.1429     -0.00000
      9       6.8023     -0.00000
     10       8.0116     -0.00000
     11       8.1132     -0.00000
     12       8.5491     -0.00000
     13       8.5729      0.00000
     14       9.6171      0.00000
     15       9.6701      0.00000
     16       9.7205      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9751      1.00000
      2      -8.0750      1.00000
      3      -6.6814      1.00000
      4      -4.7635      1.00000
      5      -2.3073      1.00000
      6       0.3660      1.00000
      7       3.5670     -0.03397
      8       6.1430     -0.00000
      9       6.8029     -0.00000
     10       8.0121     -0.00000
     11       8.1270     -0.00000
     12       8.5225     -0.00000
     13       8.5730      0.00000
     14       9.6430      0.00000
     15       9.6883      0.00000
     16       9.7428      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5266      1.00000
      2      -5.6214      1.00000
      3      -4.2177      1.00000
      4      -2.2969      1.00000
      5       0.1038      1.00000
      6       1.8909      1.00000
      7       2.6200      1.00000
      8       3.3623      0.40961
      9       4.4390     -0.00000
     10       5.5927     -0.00000
     11       6.1261     -0.00000
     12       6.4305     -0.00000
     13       7.2333      0.00000
     14       8.4444      0.00000
     15       8.4595      0.00000
     16       8.6855      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5267      1.00000
      2      -5.6214      1.00000
      3      -4.2177      1.00000
      4      -2.2969      1.00000
      5       0.1037      1.00000
      6       1.8910      1.00000
      7       2.6201      1.00000
      8       3.3616      0.41231
      9       4.4388     -0.00000
     10       5.5928     -0.00000
     11       6.1260     -0.00000
     12       6.4307     -0.00000
     13       7.1820      0.00000
     14       8.3818      0.00000
     15       8.5902      0.00000
     16       8.7311      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5266      1.00000
      2      -5.6213      1.00000
      3      -4.2177      1.00000
      4      -2.2969      1.00000
      5       0.1038      1.00000
      6       1.8910      1.00000
      7       2.6201      1.00000
      8       3.3621      0.41050
      9       4.4390     -0.00000
     10       5.5930     -0.00000
     11       6.1262     -0.00000
     12       6.4312     -0.00000
     13       7.2502      0.00000
     14       8.6413      0.00000
     15       8.6446      0.00000
     16       8.7720      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5266      1.00000
      2      -5.6213      1.00000
      3      -4.2177      1.00000
      4      -2.2969      1.00000
      5       0.1038      1.00000
      6       1.8910      1.00000
      7       2.6200      1.00000
      8       3.3622      0.41000
      9       4.4389     -0.00000
     10       5.5927     -0.00000
     11       6.1261     -0.00000
     12       6.4304     -0.00000
     13       7.5739      0.00000
     14       8.0677      0.00000
     15       8.4626      0.00000
     16       8.6879      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5267      1.00000
      2      -5.6214      1.00000
      3      -4.2177      1.00000
      4      -2.2969      1.00000
      5       0.1038      1.00000
      6       1.8910      1.00000
      7       2.6201      1.00000
      8       3.3622      0.41013
      9       4.4390     -0.00000
     10       5.5926     -0.00000
     11       6.1261     -0.00000
     12       6.4301     -0.00000
     13       7.2627      0.00000
     14       8.4619      0.00000
     15       8.6188      0.00000
     16       8.7646      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5267      1.00000
      2      -5.6214      1.00000
      3      -4.2177      1.00000
      4      -2.2970      1.00000
      5       0.1037      1.00000
      6       1.8910      1.00000
      7       2.6200      1.00000
      8       3.3616      0.41254
      9       4.4388     -0.00000
     10       5.5927     -0.00000
     11       6.1260     -0.00000
     12       6.4304     -0.00000
     13       7.3097      0.00000
     14       8.3386      0.00000
     15       8.5690      0.00000
     16       8.6261      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.8627      1.00000
      2      -2.8200      1.00000
      3      -1.9639      1.00000
      4      -1.9332      1.00000
      5      -0.8027      1.00000
      6      -0.3895      1.00000
      7       1.1594      1.00000
      8       1.9416      1.00000
      9       3.8319     -0.00139
     10       3.9903     -0.00002
     11       5.3753     -0.00000
     12       6.2287     -0.00000
     13       6.4459      0.00000
     14       6.9812      0.00000
     15       7.9028      0.00000
     16       9.0240      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8628      1.00000
      2      -2.8200      1.00000
      3      -1.9639      1.00000
      4      -1.9335      1.00000
      5      -0.8027      1.00000
      6      -0.3896      1.00000
      7       1.1594      1.00000
      8       1.9412      1.00000
      9       3.8317     -0.00140
     10       3.9903     -0.00002
     11       5.3753     -0.00000
     12       6.2287     -0.00000
     13       6.4509      0.00000
     14       6.9425      0.00000
     15       7.9210      0.00000
     16       9.3222      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8627      1.00000
      2      -2.8200      1.00000
      3      -1.9639      1.00000
      4      -1.9333      1.00000
      5      -0.8027      1.00000
      6      -0.3895      1.00000
      7       1.1595      1.00000
      8       1.9416      1.00000
      9       3.8319     -0.00139
     10       3.9903     -0.00002
     11       5.3753     -0.00000
     12       6.2287     -0.00000
     13       6.4583      0.00000
     14       6.9513      0.00000
     15       7.9430      0.00000
     16       9.3655      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4586      1.00000
      2      -2.5608      1.00000
      3      -1.1821      1.00000
      4       0.5626      1.00000
      5       0.7970      1.00000
      6       0.8134      1.00000
      7       1.4986      1.00000
      8       1.7135      1.00000
      9       2.8066      1.00053
     10       2.9489      1.00920
     11       4.2065     -0.00000
     12       4.9758     -0.00000
     13       5.7098     -0.00000
     14       5.8324      0.00000
     15       7.5252      0.00000
     16       7.8119      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4586      1.00000
      2      -2.5608      1.00000
      3      -1.1821      1.00000
      4       0.5626      1.00000
      5       0.7970      1.00000
      6       0.8134      1.00000
      7       1.4986      1.00000
      8       1.7135      1.00000
      9       2.8067      1.00054
     10       2.9488      1.00919
     11       4.2064     -0.00000
     12       4.9756     -0.00000
     13       5.7265      0.00000
     14       5.9101      0.00000
     15       7.4501      0.00000
     16       8.3561      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4585      1.00000
      2      -2.5607      1.00000
      3      -1.1820      1.00000
      4       0.5626      1.00000
      5       0.7970      1.00000
      6       0.8134      1.00000
      7       1.4987      1.00000
      8       1.7134      1.00000
      9       2.8067      1.00054
     10       2.9490      1.00922
     11       4.2065     -0.00000
     12       4.9758     -0.00000
     13       5.7497      0.00000
     14       5.8000      0.00000
     15       7.5271      0.00000
     16       7.5299      0.00000
 Fermi energy:         3.3402016448

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8085      1.00000
      2      -9.9125      1.00000
      3      -8.5291      1.00000
      4      -6.6269      1.00000
      5      -4.2038      1.00000
      6      -1.4707      1.00000
      7       1.7941      1.00000
      8       4.7007     -0.00000
      9       5.3138     -0.00000
     10       7.8983     -0.00000
     11       8.0031     -0.00000
     12      11.9416      0.00000
     13      12.1518      0.00000
     14      16.2901      0.00000
     15      16.4873      0.00000
     16      16.6635      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1976      1.00000
      2      -9.3004      1.00000
      3      -7.9135      1.00000
      4      -6.0054      1.00000
      5      -3.5683      1.00000
      6      -0.8530      1.00000
      7       2.4168      1.00000
      8       5.2321     -0.00000
      9       5.8253     -0.00000
     10       8.3716     -0.00000
     11       8.4702     -0.00000
     12      10.6925      0.00000
     13      11.3171      0.00000
     14      12.3510      0.00000
     15      12.3767      0.00000
     16      12.8175      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.1976      1.00000
      2      -9.3004      1.00000
      3      -7.9135      1.00000
      4      -6.0054      1.00000
      5      -3.5683      1.00000
      6      -0.8529      1.00000
      7       2.4168      1.00000
      8       5.2321     -0.00000
      9       5.8252     -0.00000
     10       8.3715     -0.00000
     11       8.4698     -0.00000
     12      10.6925      0.00000
     13      11.2619      0.00000
     14      12.3937      0.00000
     15      12.5577      0.00000
     16      12.6901      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.1976      1.00000
      2      -9.3004      1.00000
      3      -7.9135      1.00000
      4      -6.0054      1.00000
      5      -3.5683      1.00000
      6      -0.8530      1.00000
      7       2.4168      1.00000
      8       5.2321     -0.00000
      9       5.8252     -0.00000
     10       8.3712     -0.00000
     11       8.4700     -0.00000
     12      10.6927      0.00000
     13      11.3886      0.00000
     14      12.2623      0.00000
     15      12.4021      0.00000
     16      12.7928      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.3638      1.00000
      2      -7.4622      1.00000
      3      -6.0651      1.00000
      4      -4.1435      1.00000
      5      -1.6858      1.00000
      6       0.9527      1.00000
      7       3.8229     -0.00168
      8       4.7366     -0.00000
      9       5.5161     -0.00000
     10       6.6167     -0.00000
     11       7.0504     -0.00000
     12       7.7031     -0.00000
     13       8.1244      0.00000
     14       9.8883      0.00000
     15      10.1827      0.00000
     16      10.3759      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3637      1.00000
      2      -7.4622      1.00000
      3      -6.0651      1.00000
      4      -4.1435      1.00000
      5      -1.6857      1.00000
      6       0.9527      1.00000
      7       3.8229     -0.00169
      8       4.7369     -0.00000
      9       5.5164     -0.00000
     10       6.6169     -0.00000
     11       7.0511     -0.00000
     12       7.6654     -0.00000
     13       8.1671      0.00000
     14       9.8862      0.00000
     15      10.0960      0.00000
     16      10.4610      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3638      1.00000
      2      -7.4622      1.00000
      3      -6.0651      1.00000
      4      -4.1435      1.00000
      5      -1.6857      1.00000
      6       0.9527      1.00000
      7       3.8229     -0.00169
      8       4.7367     -0.00000
      9       5.5163     -0.00000
     10       6.6169     -0.00000
     11       7.0516     -0.00000
     12       7.7651     -0.00000
     13       8.0565      0.00000
     14       9.8710      0.00000
     15      10.1007      0.00000
     16      10.4793      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2964      1.00000
      2      -4.3893      1.00000
      3      -2.9886      1.00000
      4      -1.1469      1.00000
      5      -0.9953      1.00000
      6      -0.1527      1.00000
      7       1.1296      1.00000
      8       1.9812      1.00000
      9       3.3926      0.28523
     10       4.1026     -0.00000
     11       5.6873     -0.00000
     12       7.0553     -0.00000
     13       8.1122      0.00000
     14       9.6105      0.00000
     15       9.7371      0.00000
     16      10.3489      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.2963      1.00000
      2      -4.3892      1.00000
      3      -2.9886      1.00000
      4      -1.1469      1.00000
      5      -0.9952      1.00000
      6      -0.1526      1.00000
      7       1.1296      1.00000
      8       1.9816      1.00000
      9       3.3928      0.28458
     10       4.1028     -0.00000
     11       5.6874     -0.00000
     12       7.0544     -0.00000
     13       8.0156      0.00000
     14       9.6328      0.00000
     15       9.7513      0.00000
     16      10.4587      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.2963      1.00000
      2      -4.3893      1.00000
      3      -2.9886      1.00000
      4      -1.1469      1.00000
      5      -0.9953      1.00000
      6      -0.1526      1.00000
      7       1.1296      1.00000
      8       1.9813      1.00000
      9       3.3927      0.28461
     10       4.1027     -0.00000
     11       5.6873     -0.00000
     12       7.0550     -0.00000
     13       8.0107      0.00000
     14       9.5434      0.00000
     15       9.8105      0.00000
     16      10.4695      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9756      1.00000
      2      -8.0757      1.00000
      3      -6.6820      1.00000
      4      -4.7642      1.00000
      5      -2.3079      1.00000
      6       0.3649      1.00000
      7       3.5664     -0.03389
      8       6.1419     -0.00000
      9       6.8017     -0.00000
     10       8.0104     -0.00000
     11       8.0980     -0.00000
     12       8.5533     -0.00000
     13       8.5722      0.00000
     14       9.6072      0.00000
     15       9.6929      0.00000
     16       9.7187      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9756      1.00000
      2      -8.0757      1.00000
      3      -6.6820      1.00000
      4      -4.7642      1.00000
      5      -2.3079      1.00000
      6       0.3649      1.00000
      7       3.5664     -0.03389
      8       6.1422     -0.00000
      9       6.8038     -0.00000
     10       8.0105     -0.00000
     11       8.1659     -0.00000
     12       8.5445     -0.00000
     13       8.5725      0.00000
     14       9.5857      0.00000
     15       9.6805      0.00000
     16       9.7969      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9756      1.00000
      2      -8.0757      1.00000
      3      -6.6820      1.00000
      4      -4.7642      1.00000
      5      -2.3079      1.00000
      6       0.3648      1.00000
      7       3.5664     -0.03389
      8       6.1425     -0.00000
      9       6.8060     -0.00000
     10       8.0113     -0.00000
     11       8.1924     -0.00000
     12       8.5612     -0.00000
     13       8.5725      0.00000
     14       9.5860      0.00000
     15       9.7850      0.00000
     16       9.8145      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5272      1.00000
      2      -5.6222      1.00000
      3      -4.2183      1.00000
      4      -2.2976      1.00000
      5       0.1032      1.00000
      6       1.8905      1.00000
      7       2.6194      1.00000
      8       3.3601      0.41729
      9       4.4383     -0.00000
     10       5.5922     -0.00000
     11       6.1254     -0.00000
     12       6.4301     -0.00000
     13       7.2699      0.00000
     14       8.3000      0.00000
     15       8.5915      0.00000
     16       8.8021      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5271      1.00000
      2      -5.6221      1.00000
      3      -4.2182      1.00000
      4      -2.2976      1.00000
      5       0.1032      1.00000
      6       1.8905      1.00000
      7       2.6193      1.00000
      8       3.3608      0.41408
      9       4.4385     -0.00000
     10       5.5923     -0.00000
     11       6.1256     -0.00000
     12       6.4301     -0.00000
     13       7.2449      0.00000
     14       8.4675      0.00000
     15       8.8020      0.00000
     16       8.8279      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5272      1.00000
      2      -5.6222      1.00000
      3      -4.2183      1.00000
      4      -2.2976      1.00000
      5       0.1032      1.00000
      6       1.8905      1.00000
      7       2.6193      1.00000
      8       3.3603      0.41633
      9       4.4384     -0.00000
     10       5.5924     -0.00000
     11       6.1254     -0.00000
     12       6.4298     -0.00000
     13       7.4314      0.00000
     14       8.3048      0.00000
     15       8.5764      0.00000
     16       8.6054      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5272      1.00000
      2      -5.6222      1.00000
      3      -4.2183      1.00000
      4      -2.2976      1.00000
      5       0.1032      1.00000
      6       1.8905      1.00000
      7       2.6194      1.00000
      8       3.3600      0.41752
      9       4.4383     -0.00000
     10       5.5924     -0.00000
     11       6.1254     -0.00000
     12       6.4301     -0.00000
     13       7.2089      0.00000
     14       8.4208      0.00000
     15       8.7446      0.00000
     16       8.8514      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5272      1.00000
      2      -5.6221      1.00000
      3      -4.2182      1.00000
      4      -2.2976      1.00000
      5       0.1032      1.00000
      6       1.8905      1.00000
      7       2.6193      1.00000
      8       3.3603      0.41615
      9       4.4383     -0.00000
     10       5.5923     -0.00000
     11       6.1254     -0.00000
     12       6.4302     -0.00000
     13       7.6956      0.00000
     14       8.1890      0.00000
     15       8.5504      0.00000
     16       8.6469      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5272      1.00000
      2      -5.6221      1.00000
      3      -4.2182      1.00000
      4      -2.2976      1.00000
      5       0.1032      1.00000
      6       1.8905      1.00000
      7       2.6193      1.00000
      8       3.3608      0.41437
      9       4.4385     -0.00000
     10       5.5923     -0.00000
     11       6.1255     -0.00000
     12       6.4296     -0.00000
     13       7.1855      0.00000
     14       8.3179      0.00000
     15       8.4801      0.00000
     16       8.8763      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.8634      1.00000
      2      -2.8205      1.00000
      3      -1.9648      1.00000
      4      -1.9344      1.00000
      5      -0.8033      1.00000
      6      -0.3902      1.00000
      7       1.1590      1.00000
      8       1.9402      1.00000
      9       3.8311     -0.00141
     10       3.9896     -0.00002
     11       5.3747     -0.00000
     12       6.2278     -0.00000
     13       6.6357      0.00000
     14       6.8628      0.00000
     15       7.9143      0.00000
     16       8.9025      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8633      1.00000
      2      -2.8205      1.00000
      3      -1.9647      1.00000
      4      -1.9341      1.00000
      5      -0.8033      1.00000
      6      -0.3901      1.00000
      7       1.1590      1.00000
      8       1.9406      1.00000
      9       3.8313     -0.00140
     10       3.9897     -0.00002
     11       5.3748     -0.00000
     12       6.2280     -0.00000
     13       6.4872      0.00000
     14       6.9416      0.00000
     15       7.9611      0.00000
     16       8.9338      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8633      1.00000
      2      -2.8205      1.00000
      3      -1.9647      1.00000
      4      -1.9343      1.00000
      5      -0.8033      1.00000
      6      -0.3901      1.00000
      7       1.1590      1.00000
      8       1.9404      1.00000
      9       3.8312     -0.00141
     10       3.9897     -0.00002
     11       5.3748     -0.00000
     12       6.2280     -0.00000
     13       6.4675      0.00000
     14       6.9397      0.00000
     15       7.8944      0.00000
     16       9.2487      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4591      1.00000
      2      -2.5616      1.00000
      3      -1.1826      1.00000
      4       0.5620      1.00000
      5       0.7965      1.00000
      6       0.8129      1.00000
      7       1.4981      1.00000
      8       1.7127      1.00000
      9       2.8061      1.00053
     10       2.9484      1.00915
     11       4.2056     -0.00000
     12       4.9752     -0.00000
     13       5.6640     -0.00000
     14       5.8803     -0.00000
     15       7.5158      0.00000
     16       7.5370      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4591      1.00000
      2      -2.5616      1.00000
      3      -1.1826      1.00000
      4       0.5620      1.00000
      5       0.7965      1.00000
      6       0.8129      1.00000
      7       1.4981      1.00000
      8       1.7127      1.00000
      9       2.8061      1.00053
     10       2.9484      1.00916
     11       4.2056     -0.00000
     12       4.9752     -0.00000
     13       5.6799      0.00000
     14       5.8862      0.00000
     15       7.5129      0.00000
     16       7.5269      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4591      1.00000
      2      -2.5617      1.00000
      3      -1.1827      1.00000
      4       0.5621      1.00000
      5       0.7965      1.00000
      6       0.8129      1.00000
      7       1.4980      1.00000
      8       1.7128      1.00000
      9       2.8061      1.00053
     10       2.9482      1.00914
     11       4.2054     -0.00000
     12       4.9751     -0.00000
     13       5.7030      0.00000
     14       5.8681      0.00000
     15       7.4900      0.00000
     16       7.5356      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.761  23.485   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.880  -0.000  -0.000   5.466  -0.000  -0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000  -0.000   0.000   1.880  -0.000   0.000   5.466
  0.000   0.000   5.466  -0.000  -0.000  15.757  -0.000  -0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.765   0.000
  0.000   0.000  -0.000   0.000   5.466  -0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761  -0.000  -0.003  -0.000   0.000  -0.009  -0.000
 13.761  23.485  -0.000  -0.005  -0.000   0.000  -0.015  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.765   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
115.650 -61.770  -0.001   0.080   0.001   0.000  -0.051  -0.000
-61.770  32.993   0.000  -0.051  -0.000  -0.000   0.028   0.000
 -0.001   0.000   2.142   0.000   0.000  -0.332  -0.000  -0.000
  0.080  -0.051   0.000   1.633  -0.000  -0.000  -0.251   0.000
  0.001  -0.000   0.000  -0.000   2.142  -0.000   0.000  -0.332
  0.000  -0.000  -0.332  -0.000  -0.000   0.051   0.000   0.000
 -0.051   0.028  -0.000  -0.251   0.000   0.000   0.039  -0.000
 -0.000   0.000  -0.000   0.000  -0.332   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.008   0.004   0.001   0.002   0.001  -0.000  -0.000  -0.000
  0.004  -0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000
  0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     48.7461: real time     49.0930
    FORNL :  cpu time      0.3940: real time      0.3988
    FORCOR:  cpu time      1.9546: real time      1.9652
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.837E-03 -.939E-03 0.183E+03   0.436E-13 0.276E-13 -.182E+03   -.957E-03 0.107E-02 -.149E+01
   -.173E-03 0.918E-04 0.908E+02   -.299E-14 0.229E-14 -.913E+02   0.220E-03 -.157E-03 0.613E+00
   0.547E-03 0.426E-04 -.129E-03   -.135E-12 -.815E-13 0.581E-11   -.606E-03 0.161E-04 -.669E-03
   -.165E-03 0.183E-03 -.908E+02   0.132E-12 0.810E-13 0.913E+02   0.223E-03 -.305E-03 -.613E+00
   0.407E-04 -.101E-02 -.183E+03   -.476E-13 -.263E-13 0.182E+03   -.501E-04 0.114E-02 0.149E+01
 -----------------------------------------------------------------------------------------------
   0.115E-02 -.172E-02 -.134E-03   -.971E-14 0.313E-14 -.568E-13   -.117E-02 0.177E-02 -.822E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000093      0.000094      0.204028
      0.00000      0.00000      2.33311         0.000057     -0.000086      0.090634
      1.42873      0.82488      4.66621        -0.000036      0.000037     -0.000533
      2.85746      1.64976      6.99932         0.000068     -0.000138     -0.089876
      0.00000      0.00000      9.33242         0.000004      0.000092     -0.204252
 -----------------------------------------------------------------------------------
    total drift:                               -0.000066      0.000109     -0.001000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.90820464 eV

  energy  without entropy=      -13.89376797  energy(sigma->0) =      -13.90339242
 


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


    POTLOK:  cpu time      1.9645: real time      1.9751


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.240E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.2099: real time      1.4440
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0286: real time      0.0287
    POTLOK:  cpu time      1.9662: real time      1.9771
    EDDIAG:  cpu time     64.2670: real time     64.8094
    CHARGE:  cpu time      0.1293: real time      0.1306
 writing wavefunctions
     LOOP+:  cpu time   2285.9888: real time   2305.4313


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


    POTLOK:  cpu time      0.7269: real time      0.7330
    SETDIJ:  cpu time      1.2425: real time      1.2474
    TRIAL :  cpu time     64.2132: real time     64.7553
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     66.3176: real time     66.8729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3068143E-03  (-0.1146158E-02)
 number of electron      15.0000000 magnetization      -0.0020596
 augmentation part       -0.0000872 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676920
  -Hartree energ DENC   =      -707.23572283
  -exchange      EXHF   =        33.38444624
  -V(xc)+E(xc)   XCENC  =       -83.52100733
  PAW double counting   =    100434.80781969  -100333.85286945
  entropy T*S    EENTRO =        -0.01435465
  eigenvalues    EBANDS =       -34.86496817
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90850299 eV

  energy without entropy =      -13.89414834  energy(sigma->0) =      -13.90371811
  exchange ACFDT corr.  =        -0.01827860  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7275
    SETDIJ:  cpu time      1.2404: real time      1.2462
    TRIAL :  cpu time     64.1271: real time     64.6608
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1297: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     66.2210: real time     66.7675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8161382E-03  (-0.6790348E-03)
 number of electron      15.0000000 magnetization      -0.0021380
 augmentation part       -0.0000805 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676920
  -Hartree energ DENC   =      -707.79995966
  -exchange      EXHF   =        33.38737265
  -V(xc)+E(xc)   XCENC  =       -83.51999582
  PAW double counting   =    100443.76054142  -100342.80567735
  entropy T*S    EENTRO =        -0.01435351
  eigenvalues    EBANDS =       -34.30539915
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90931913 eV

  energy without entropy =      -13.89496562  energy(sigma->0) =      -13.90453463
  exchange ACFDT corr.  =        -0.01828016  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7289
    SETDIJ:  cpu time      1.2429: real time      1.2480
    TRIAL :  cpu time     64.2128: real time     64.7523
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.3107: real time     66.8623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5000738E-03  (-0.4139742E-03)
 number of electron      15.0000000 magnetization      -0.0022347
 augmentation part       -0.0000708 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676920
  -Hartree energ DENC   =      -708.11788952
  -exchange      EXHF   =        33.38973515
  -V(xc)+E(xc)   XCENC  =       -83.51919396
  PAW double counting   =    100450.70906260  -100349.75423598
  entropy T*S    EENTRO =        -0.01435235
  eigenvalues    EBANDS =       -33.99109743
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90981920 eV

  energy without entropy =      -13.89546686  energy(sigma->0) =      -13.90503509
  exchange ACFDT corr.  =        -0.01827184  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7278
    SETDIJ:  cpu time      1.2404: real time      1.2455
    TRIAL :  cpu time     64.2345: real time     64.7706
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1293: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     66.3281: real time     66.8763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3115133E-03  (-0.2275196E-03)
 number of electron      15.0000000 magnetization      -0.0023441
 augmentation part       -0.0000616 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676920
  -Hartree energ DENC   =      -708.04326909
  -exchange      EXHF   =        33.39049541
  -V(xc)+E(xc)   XCENC  =       -83.51896234
  PAW double counting   =    100452.73294832  -100351.77807534
  entropy T*S    EENTRO =        -0.01435443
  eigenvalues    EBANDS =       -34.06706878
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91013072 eV

  energy without entropy =      -13.89577629  energy(sigma->0) =      -13.90534591
  exchange ACFDT corr.  =        -0.01825805  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2429: real time      1.2480
    TRIAL :  cpu time     64.4388: real time     64.9754
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1302: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     66.5366: real time     67.0852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1652379E-03  (-0.1219229E-03)
 number of electron      15.0000000 magnetization      -0.0024628
 augmentation part       -0.0000547 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676920
  -Hartree energ DENC   =      -707.88869531
  -exchange      EXHF   =        33.39043859
  -V(xc)+E(xc)   XCENC  =       -83.51901219
  PAW double counting   =    100453.24600003  -100352.29106983
  entropy T*S    EENTRO =        -0.01436008
  eigenvalues    EBANDS =       -34.22175626
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91029595 eV

  energy without entropy =      -13.89593587  energy(sigma->0) =      -13.90550926
  exchange ACFDT corr.  =        -0.01825268  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7283
    SETDIJ:  cpu time      1.2302: real time      1.2352
    TRIAL :  cpu time     64.3004: real time     64.8390
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.3853: real time     66.9358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9955798E-04  (-0.8700994E-04)
 number of electron      15.0000000 magnetization      -0.0025891
 augmentation part       -0.0000496 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676920
  -Hartree energ DENC   =      -707.86797142
  -exchange      EXHF   =        33.39033291
  -V(xc)+E(xc)   XCENC  =       -83.51906113
  PAW double counting   =    100454.73841263  -100353.78346000
  entropy T*S    EENTRO =        -0.01436568
  eigenvalues    EBANDS =       -34.24244186
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91039551 eV

  energy without entropy =      -13.89602983  energy(sigma->0) =      -13.90560695
  exchange ACFDT corr.  =        -0.01826072  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2423: real time      1.2476
    TRIAL :  cpu time     64.6118: real time     65.1515
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1298: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.7085: real time     67.2604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6526374E-04  (-0.4154822E-04)
 number of electron      15.0000000 magnetization      -0.0027220
 augmentation part       -0.0000457 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676920
  -Hartree energ DENC   =      -707.92743355
  -exchange      EXHF   =        33.39028490
  -V(xc)+E(xc)   XCENC  =       -83.51907853
  PAW double counting   =    100456.60805564  -100355.65305486
  entropy T*S    EENTRO =        -0.01436821
  eigenvalues    EBANDS =       -34.18302214
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91046078 eV

  energy without entropy =      -13.89609257  energy(sigma->0) =      -13.90567137
  exchange ACFDT corr.  =        -0.01827250  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7241: real time      0.7299
    SETDIJ:  cpu time      1.2418: real time      1.2468
    TRIAL :  cpu time     64.1561: real time     64.6933
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1298: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     66.2537: real time     66.8030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3332490E-04  (-0.2957344E-04)
 number of electron      15.0000000 magnetization      -0.0028614
 augmentation part       -0.0000430 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676920
  -Hartree energ DENC   =      -707.94703808
  -exchange      EXHF   =        33.39016820
  -V(xc)+E(xc)   XCENC  =       -83.51911869
  PAW double counting   =    100457.28580080  -100356.33077734
  entropy T*S    EENTRO =        -0.01436768
  eigenvalues    EBANDS =       -34.16331422
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91049410 eV

  energy without entropy =      -13.89612642  energy(sigma->0) =      -13.90570487
  exchange ACFDT corr.  =        -0.01827856  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7292
    SETDIJ:  cpu time      1.2418: real time      1.2468
    TRIAL :  cpu time     64.3766: real time     64.9136
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1300: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.4737: real time     67.0228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2475927E-04  (-0.1979175E-04)
 number of electron      15.0000000 magnetization      -0.0030074
 augmentation part       -0.0000413 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676920
  -Hartree energ DENC   =      -707.91207271
  -exchange      EXHF   =        33.39001183
  -V(xc)+E(xc)   XCENC  =       -83.51917726
  PAW double counting   =    100456.32999566  -100355.37493449
  entropy T*S    EENTRO =        -0.01436595
  eigenvalues    EBANDS =       -34.19812764
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91051886 eV

  energy without entropy =      -13.89615291  energy(sigma->0) =      -13.90573021
  exchange ACFDT corr.  =        -0.01827775  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7293
    SETDIJ:  cpu time      1.2399: real time      1.2450
    TRIAL :  cpu time     64.2311: real time     64.7688
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1296: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.3263: real time     66.8760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1651281E-04  (-0.1265407E-04)
 number of electron      15.0000000 magnetization      -0.0031607
 augmentation part       -0.0000399 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676920
  -Hartree energ DENC   =      -707.88139249
  -exchange      EXHF   =        33.38995006
  -V(xc)+E(xc)   XCENC  =       -83.51920553
  PAW double counting   =    100455.26208387  -100354.30702924
  entropy T*S    EENTRO =        -0.01436459
  eigenvalues    EBANDS =       -34.22872954
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91053537 eV

  energy without entropy =      -13.89617078  energy(sigma->0) =      -13.90574718
  exchange ACFDT corr.  =        -0.01827443  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7288
    SETDIJ:  cpu time      1.2419: real time      1.2470
    TRIAL :  cpu time     64.4738: real time     65.0141
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     66.5709: real time     67.1232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1096367E-04  (-0.8681929E-05)
 number of electron      15.0000000 magnetization      -0.0033215
 augmentation part       -0.0000386 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676920
  -Hartree energ DENC   =      -707.88645394
  -exchange      EXHF   =        33.39001989
  -V(xc)+E(xc)   XCENC  =       -83.51918738
  PAW double counting   =    100455.05795294  -100354.10290743
  entropy T*S    EENTRO =        -0.01436393
  eigenvalues    EBANDS =       -34.22375927
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91054634 eV

  energy without entropy =      -13.89618241  energy(sigma->0) =      -13.90575836
  exchange ACFDT corr.  =        -0.01827211  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7292
    SETDIJ:  cpu time      1.2425: real time      1.2476
    TRIAL :  cpu time     64.3604: real time     64.8985
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.0250: real time     64.5618
    CHARGE:  cpu time      0.1295: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time    130.4830: real time    131.5701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7422102E-05  (-0.5281176E-05)
 number of electron      15.0000000 magnetization      -0.0034903
 augmentation part       -0.0000370 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676920
  -Hartree energ DENC   =      -707.90767712
  -exchange      EXHF   =        33.39018633
  -V(xc)+E(xc)   XCENC  =       -83.51915383
  PAW double counting   =    100455.57490261  -100354.61985903
  entropy T*S    EENTRO =        -0.01436361
  eigenvalues    EBANDS =       -34.20268570
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91055376 eV

  energy without entropy =      -13.89619015  energy(sigma->0) =      -13.90576589
  exchange ACFDT corr.  =        -0.01827113  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8914


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7608       2 -69.6719       3 -69.7723       4 -69.6699       5 -69.7610
 
 
 
 E-fermi :   3.3360     XC(G=0):  -5.1074     alpha+bet : -8.9779

 Fermi energy:         3.3360112120

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8191      1.00000
      2      -9.9205      1.00000
      3      -8.5347      1.00000
      4      -6.6277      1.00000
      5      -4.1986      1.00000
      6      -1.4693      1.00000
      7       1.8022      1.00000
      8       4.7092     -0.00000
      9       5.3184     -0.00000
     10       7.9016     -0.00000
     11       8.0079     -0.00000
     12      11.8860      0.00000
     13      12.2143      0.00000
     14      16.1347      0.00000
     15      16.3505      0.00000
     16      16.6938      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2083      1.00000
      2      -9.3084      1.00000
      3      -7.9191      1.00000
      4      -6.0061      1.00000
      5      -3.5631      1.00000
      6      -0.8515      1.00000
      7       2.4248      1.00000
      8       5.2403     -0.00000
      9       5.8298     -0.00000
     10       8.3737     -0.00000
     11       8.4737     -0.00000
     12      10.6811      0.00000
     13      11.2271      0.00000
     14      12.3478      0.00000
     15      12.3844      0.00000
     16      12.8722      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2083      1.00000
      2      -9.3084      1.00000
      3      -7.9191      1.00000
      4      -6.0062      1.00000
      5      -3.5631      1.00000
      6      -0.8515      1.00000
      7       2.4248      1.00000
      8       5.2403     -0.00000
      9       5.8298     -0.00000
     10       8.3737     -0.00000
     11       8.4737     -0.00000
     12      10.6810      0.00000
     13      11.2270      0.00000
     14      12.3559      0.00000
     15      12.3857      0.00000
     16      12.8807      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2083      1.00000
      2      -9.3084      1.00000
      3      -7.9191      1.00000
      4      -6.0061      1.00000
      5      -3.5631      1.00000
      6      -0.8515      1.00000
      7       2.4248      1.00000
      8       5.2403     -0.00000
      9       5.8298     -0.00000
     10       8.3737     -0.00000
     11       8.4737     -0.00000
     12      10.6810      0.00000
     13      11.2271      0.00000
     14      12.3481      0.00000
     15      12.3852      0.00000
     16      12.8725      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.3744      1.00000
      2      -7.4702      1.00000
      3      -6.0708      1.00000
      4      -4.1441      1.00000
      5      -1.6805      1.00000
      6       0.9540      1.00000
      7       3.8230     -0.00156
      8       4.7327     -0.00000
      9       5.5107     -0.00000
     10       6.6136     -0.00000
     11       7.0503     -0.00000
     12       7.4088     -0.00000
     13       8.4129     -0.00000
     14       9.8659      0.00000
     15      10.1007      0.00000
     16      10.5034      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3745      1.00000
      2      -7.4702      1.00000
      3      -6.0708      1.00000
      4      -4.1441      1.00000
      5      -1.6805      1.00000
      6       0.9540      1.00000
      7       3.8230     -0.00156
      8       4.7324     -0.00000
      9       5.5105     -0.00000
     10       6.6135     -0.00000
     11       7.0502     -0.00000
     12       7.4087     -0.00000
     13       8.4128     -0.00000
     14       9.8681      0.00000
     15      10.0986      0.00000
     16      10.5066      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3744      1.00000
      2      -7.4702      1.00000
      3      -6.0708      1.00000
      4      -4.1441      1.00000
      5      -1.6805      1.00000
      6       0.9540      1.00000
      7       3.8230     -0.00156
      8       4.7326     -0.00000
      9       5.5107     -0.00000
     10       6.6136     -0.00000
     11       7.0503     -0.00000
     12       7.4088     -0.00000
     13       8.4128     -0.00000
     14       9.8653      0.00000
     15      10.0987      0.00000
     16      10.5030      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3070      1.00000
      2      -4.3973      1.00000
      3      -2.9944      1.00000
      4      -1.1489      1.00000
      5      -1.0054      1.00000
      6      -0.1598      1.00000
      7       1.1276      1.00000
      8       1.9833      1.00000
      9       3.3934      0.27051
     10       4.1046     -0.00000
     11       5.6928     -0.00000
     12       7.0611     -0.00000
     13       7.9875     -0.00000
     14       9.4683      0.00000
     15       9.9069      0.00000
     16      10.5229      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3071      1.00000
      2      -4.3974      1.00000
      3      -2.9945      1.00000
      4      -1.1489      1.00000
      5      -1.0054      1.00000
      6      -0.1600      1.00000
      7       1.1276      1.00000
      8       1.9830      1.00000
      9       3.3932      0.27125
     10       4.1044     -0.00000
     11       5.6927     -0.00000
     12       7.0610     -0.00000
     13       7.9877     -0.00000
     14       9.4711      0.00000
     15       9.9062      0.00000
     16      10.4944      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3071      1.00000
      2      -4.3973      1.00000
      3      -2.9944      1.00000
      4      -1.1489      1.00000
      5      -1.0054      1.00000
      6      -0.1599      1.00000
      7       1.1276      1.00000
      8       1.9833      1.00000
      9       3.3933      0.27066
     10       4.1045     -0.00000
     11       5.6928     -0.00000
     12       7.0611     -0.00000
     13       7.9875     -0.00000
     14       9.4663      0.00000
     15       9.9068      0.00000
     16      10.4864      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9863      1.00000
      2      -8.0837      1.00000
      3      -6.6877      1.00000
      4      -4.7649      1.00000
      5      -2.3026      1.00000
      6       0.3664      1.00000
      7       3.5737     -0.03521
      8       6.1469     -0.00000
      9       6.7916     -0.00000
     10       7.8856     -0.00000
     11       8.0001     -0.00000
     12       8.5649     -0.00000
     13       8.7345     -0.00000
     14       9.5691      0.00000
     15       9.7289      0.00000
     16       9.7926      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9863      1.00000
      2      -8.0837      1.00000
      3      -6.6877      1.00000
      4      -4.7649      1.00000
      5      -2.3026      1.00000
      6       0.3664      1.00000
      7       3.5737     -0.03521
      8       6.1469     -0.00000
      9       6.7916     -0.00000
     10       7.8859     -0.00000
     11       8.0001     -0.00000
     12       8.5649     -0.00000
     13       8.7347     -0.00000
     14       9.5648      0.00000
     15       9.7201      0.00000
     16       9.7542      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9863      1.00000
      2      -8.0837      1.00000
      3      -6.6877      1.00000
      4      -4.7648      1.00000
      5      -2.3026      1.00000
      6       0.3664      1.00000
      7       3.5737     -0.03521
      8       6.1469     -0.00000
      9       6.7916     -0.00000
     10       7.8858     -0.00000
     11       8.0001     -0.00000
     12       8.5650     -0.00000
     13       8.7345     -0.00000
     14       9.5650      0.00000
     15       9.7230      0.00000
     16       9.7836      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5379      1.00000
      2      -5.6302      1.00000
      3      -4.2240      1.00000
      4      -2.2983      1.00000
      5       0.1076      1.00000
      6       1.8812      1.00000
      7       2.6150      1.00000
      8       3.3576      0.41244
      9       4.4333     -0.00000
     10       5.5905     -0.00000
     11       6.1236     -0.00000
     12       6.4266     -0.00000
     13       7.1305     -0.00000
     14       8.1991     -0.00000
     15       8.5276     -0.00000
     16       8.9361      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5379      1.00000
      2      -5.6303      1.00000
      3      -4.2241      1.00000
      4      -2.2983      1.00000
      5       0.1076      1.00000
      6       1.8812      1.00000
      7       2.6150      1.00000
      8       3.3571      0.41489
      9       4.4331     -0.00000
     10       5.5905     -0.00000
     11       6.1235     -0.00000
     12       6.4268     -0.00000
     13       7.1303     -0.00000
     14       8.2010     -0.00000
     15       8.5667     -0.00000
     16       8.9383      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5379      1.00000
      2      -5.6302      1.00000
      3      -4.2240      1.00000
      4      -2.2983      1.00000
      5       0.1076      1.00000
      6       1.8812      1.00000
      7       2.6150      1.00000
      8       3.3575      0.41298
      9       4.4332     -0.00000
     10       5.5905     -0.00000
     11       6.1236     -0.00000
     12       6.4268     -0.00000
     13       7.1290     -0.00000
     14       8.3339     -0.00000
     15       8.7720      0.00000
     16       8.9427      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5379      1.00000
      2      -5.6302      1.00000
      3      -4.2240      1.00000
      4      -2.2983      1.00000
      5       0.1076      1.00000
      6       1.8812      1.00000
      7       2.6150      1.00000
      8       3.3576      0.41252
      9       4.4332     -0.00000
     10       5.5905     -0.00000
     11       6.1236     -0.00000
     12       6.4267     -0.00000
     13       7.1287     -0.00000
     14       8.1873     -0.00000
     15       8.5344     -0.00000
     16       8.9376      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5379      1.00000
      2      -5.6302      1.00000
      3      -4.2240      1.00000
      4      -2.2983      1.00000
      5       0.1076      1.00000
      6       1.8812      1.00000
      7       2.6150      1.00000
      8       3.3575      0.41290
      9       4.4332     -0.00000
     10       5.5905     -0.00000
     11       6.1236     -0.00000
     12       6.4266     -0.00000
     13       7.1309     -0.00000
     14       8.3356     -0.00000
     15       8.5939     -0.00000
     16       8.9541      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5379      1.00000
      2      -5.6303      1.00000
      3      -4.2240      1.00000
      4      -2.2983      1.00000
      5       0.1076      1.00000
      6       1.8812      1.00000
      7       2.6150      1.00000
      8       3.3571      0.41493
      9       4.4331     -0.00000
     10       5.5905     -0.00000
     11       6.1235     -0.00000
     12       6.4268     -0.00000
     13       7.1296     -0.00000
     14       8.2027     -0.00000
     15       8.5578     -0.00000
     16       8.9370      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.8741      1.00000
      2      -2.8313      1.00000
      3      -1.9732      1.00000
      4      -1.9422      1.00000
      5      -0.8099      1.00000
      6      -0.3954      1.00000
      7       1.1578      1.00000
      8       1.9414      1.00000
      9       3.8353     -0.00119
     10       3.9942     -0.00002
     11       5.3661     -0.00000
     12       6.2258     -0.00000
     13       6.4359     -0.00000
     14       6.9376     -0.00000
     15       7.9062     -0.00000
     16       9.0451      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8742      1.00000
      2      -2.8314      1.00000
      3      -1.9733      1.00000
      4      -1.9424      1.00000
      5      -0.8099      1.00000
      6      -0.3955      1.00000
      7       1.1578      1.00000
      8       1.9410      1.00000
      9       3.8352     -0.00119
     10       3.9941     -0.00002
     11       5.3660     -0.00000
     12       6.2257     -0.00000
     13       6.4360     -0.00000
     14       6.9391     -0.00000
     15       7.9069     -0.00000
     16       9.2935      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8742      1.00000
      2      -2.8313      1.00000
      3      -1.9732      1.00000
      4      -1.9422      1.00000
      5      -0.8099      1.00000
      6      -0.3954      1.00000
      7       1.1578      1.00000
      8       1.9413      1.00000
      9       3.8353     -0.00119
     10       3.9942     -0.00002
     11       5.3660     -0.00000
     12       6.2258     -0.00000
     13       6.4359     -0.00000
     14       6.9377     -0.00000
     15       7.9089     -0.00000
     16       9.3823      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4699      1.00000
      2      -2.5699      1.00000
      3      -1.1888      1.00000
      4       0.5591      1.00000
      5       0.7859      1.00000
      6       0.8024      1.00000
      7       1.4904      1.00000
      8       1.7051      1.00000
      9       2.8034      1.00054
     10       2.9426      1.00882
     11       4.2076     -0.00000
     12       4.9744     -0.00000
     13       5.6401     -0.00000
     14       5.8930     -0.00000
     15       7.5338     -0.00000
     16       7.5704     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4699      1.00000
      2      -2.5699      1.00000
      3      -1.1888      1.00000
      4       0.5591      1.00000
      5       0.7859      1.00000
      6       0.8024      1.00000
      7       1.4904      1.00000
      8       1.7052      1.00000
      9       2.8034      1.00054
     10       2.9426      1.00881
     11       4.2076     -0.00000
     12       4.9743     -0.00000
     13       5.6401     -0.00000
     14       5.8930     -0.00000
     15       7.5390     -0.00000
     16       8.1740     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4699      1.00000
      2      -2.5698      1.00000
      3      -1.1887      1.00000
      4       0.5592      1.00000
      5       0.7859      1.00000
      6       0.8024      1.00000
      7       1.4904      1.00000
      8       1.7051      1.00000
      9       2.8034      1.00054
     10       2.9427      1.00883
     11       4.2077     -0.00000
     12       4.9744     -0.00000
     13       5.6402     -0.00000
     14       5.8934     -0.00000
     15       7.5319     -0.00000
     16       7.5461     -0.00000
 Fermi energy:         3.3360112120

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8203      1.00000
      2      -9.9222      1.00000
      3      -8.5359      1.00000
      4      -6.6292      1.00000
      5      -4.1999      1.00000
      6      -1.4713      1.00000
      7       1.8010      1.00000
      8       4.7083     -0.00000
      9       5.3182     -0.00000
     10       7.9011     -0.00000
     11       8.0072     -0.00000
     12      11.8854      0.00000
     13      12.2138      0.00000
     14      16.1330      0.00000
     15      16.3294      0.00000
     16      16.8286      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2095      1.00000
      2      -9.3101      1.00000
      3      -7.9204      1.00000
      4      -6.0077      1.00000
      5      -3.5644      1.00000
      6      -0.8536      1.00000
      7       2.4236      1.00000
      8       5.2394     -0.00000
      9       5.8295     -0.00000
     10       8.3732     -0.00000
     11       8.4731     -0.00000
     12      10.6799      0.00000
     13      11.2259      0.00000
     14      12.3473      0.00000
     15      12.3871      0.00000
     16      12.8817      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2095      1.00000
      2      -9.3101      1.00000
      3      -7.9204      1.00000
      4      -6.0077      1.00000
      5      -3.5644      1.00000
      6      -0.8536      1.00000
      7       2.4236      1.00000
      8       5.2395     -0.00000
      9       5.8295     -0.00000
     10       8.3732     -0.00000
     11       8.4731     -0.00000
     12      10.6801      0.00000
     13      11.2256      0.00000
     14      12.3609      0.00000
     15      12.3836      0.00000
     16      12.8905      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2095      1.00000
      2      -9.3101      1.00000
      3      -7.9204      1.00000
      4      -6.0077      1.00000
      5      -3.5644      1.00000
      6      -0.8536      1.00000
      7       2.4236      1.00000
      8       5.2394     -0.00000
      9       5.8295     -0.00000
     10       8.3732     -0.00000
     11       8.4731     -0.00000
     12      10.6800      0.00000
     13      11.2254      0.00000
     14      12.3478      0.00000
     15      12.3842      0.00000
     16      12.8767      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.3757      1.00000
      2      -7.4721      1.00000
      3      -6.0721      1.00000
      4      -4.1458      1.00000
      5      -1.6818      1.00000
      6       0.9518      1.00000
      7       3.8219     -0.00159
      8       4.7305     -0.00000
      9       5.5083     -0.00000
     10       6.6123     -0.00000
     11       7.0491     -0.00000
     12       7.4083     -0.00000
     13       8.4112     -0.00000
     14       9.8667      0.00000
     15      10.0977      0.00000
     16      10.5028      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3757      1.00000
      2      -7.4720      1.00000
      3      -6.0721      1.00000
      4      -4.1457      1.00000
      5      -1.6818      1.00000
      6       0.9519      1.00000
      7       3.8219     -0.00159
      8       4.7308     -0.00000
      9       5.5086     -0.00000
     10       6.6124     -0.00000
     11       7.0492     -0.00000
     12       7.4084     -0.00000
     13       8.4113     -0.00000
     14       9.8655      0.00000
     15      10.0999      0.00000
     16      10.5023      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3757      1.00000
      2      -7.4721      1.00000
      3      -6.0721      1.00000
      4      -4.1458      1.00000
      5      -1.6818      1.00000
      6       0.9518      1.00000
      7       3.8219     -0.00159
      8       4.7306     -0.00000
      9       5.5084     -0.00000
     10       6.6124     -0.00000
     11       7.0492     -0.00000
     12       7.4083     -0.00000
     13       8.4113     -0.00000
     14       9.8654      0.00000
     15      10.0993      0.00000
     16      10.5023      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3085      1.00000
      2      -4.3995      1.00000
      3      -2.9959      1.00000
      4      -1.1507      1.00000
      5      -1.0069      1.00000
      6      -0.1620      1.00000
      7       1.1264      1.00000
      8       1.9808      1.00000
      9       3.3911      0.27692
     10       4.1020     -0.00000
     11       5.6913     -0.00000
     12       7.0599     -0.00000
     13       7.9858     -0.00000
     14       9.4668      0.00000
     15       9.9069      0.00000
     16      10.4357      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -4.3994      1.00000
      3      -2.9958      1.00000
      4      -1.1506      1.00000
      5      -1.0068      1.00000
      6      -0.1619      1.00000
      7       1.1264      1.00000
      8       1.9812      1.00000
      9       3.3913      0.27613
     10       4.1022     -0.00000
     11       5.6914     -0.00000
     12       7.0599     -0.00000
     13       7.9865     -0.00000
     14       9.4706      0.00000
     15       9.9059      0.00000
     16      10.4734      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3085      1.00000
      2      -4.3995      1.00000
      3      -2.9958      1.00000
      4      -1.1506      1.00000
      5      -1.0068      1.00000
      6      -0.1620      1.00000
      7       1.1264      1.00000
      8       1.9809      1.00000
      9       3.3912      0.27657
     10       4.1021     -0.00000
     11       5.6913     -0.00000
     12       7.0599     -0.00000
     13       7.9861     -0.00000
     14       9.4654      0.00000
     15       9.9065      0.00000
     16      10.4788      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9875      1.00000
      2      -8.0855      1.00000
      3      -6.6890      1.00000
      4      -4.7665      1.00000
      5      -2.3040      1.00000
      6       0.3641      1.00000
      7       3.5725     -0.03515
      8       6.1458     -0.00000
      9       6.7913     -0.00000
     10       7.8850     -0.00000
     11       7.9991     -0.00000
     12       8.5630     -0.00000
     13       8.7332     -0.00000
     14       9.5594      0.00000
     15       9.7151      0.00000
     16       9.7630      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9875      1.00000
      2      -8.0855      1.00000
      3      -6.6889      1.00000
      4      -4.7665      1.00000
      5      -2.3039      1.00000
      6       0.3642      1.00000
      7       3.5725     -0.03515
      8       6.1458     -0.00000
      9       6.7913     -0.00000
     10       7.8847     -0.00000
     11       7.9991     -0.00000
     12       8.5630     -0.00000
     13       8.7327     -0.00000
     14       9.5666      0.00000
     15       9.7295      0.00000
     16       9.8061      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9876      1.00000
      2      -8.0855      1.00000
      3      -6.6890      1.00000
      4      -4.7665      1.00000
      5      -2.3040      1.00000
      6       0.3641      1.00000
      7       3.5725     -0.03514
      8       6.1458     -0.00000
      9       6.7914     -0.00000
     10       7.8849     -0.00000
     11       7.9991     -0.00000
     12       8.5630     -0.00000
     13       8.7331     -0.00000
     14       9.5752      0.00000
     15       9.7304      0.00000
     16       9.9573      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5392      1.00000
      2      -5.6322      1.00000
      3      -4.2254      1.00000
      4      -2.3000      1.00000
      5       0.1064      1.00000
      6       1.8801      1.00000
      7       2.6135      1.00000
      8       3.3535      0.42613
      9       4.4316     -0.00000
     10       5.5893     -0.00000
     11       6.1218     -0.00000
     12       6.4252     -0.00000
     13       7.1276     -0.00000
     14       8.2259     -0.00000
     15       8.5712     -0.00000
     16       8.9364      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5392      1.00000
      2      -5.6321      1.00000
      3      -4.2253      1.00000
      4      -2.2999      1.00000
      5       0.1064      1.00000
      6       1.8800      1.00000
      7       2.6134      1.00000
      8       3.3542      0.42328
      9       4.4318     -0.00000
     10       5.5894     -0.00000
     11       6.1220     -0.00000
     12       6.4250     -0.00000
     13       7.1281     -0.00000
     14       8.3016     -0.00000
     15       8.8960      0.00000
     16       8.9194      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5392      1.00000
      2      -5.6322      1.00000
      3      -4.2254      1.00000
      4      -2.3000      1.00000
      5       0.1064      1.00000
      6       1.8801      1.00000
      7       2.6135      1.00000
      8       3.3537      0.42528
      9       4.4317     -0.00000
     10       5.5893     -0.00000
     11       6.1219     -0.00000
     12       6.4250     -0.00000
     13       7.1278     -0.00000
     14       8.1866     -0.00000
     15       8.6166     -0.00000
     16       8.9402      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5393      1.00000
      2      -5.6322      1.00000
      3      -4.2254      1.00000
      4      -2.3000      1.00000
      5       0.1064      1.00000
      6       1.8801      1.00000
      7       2.6135      1.00000
      8       3.3535      0.42612
      9       4.4316     -0.00000
     10       5.5893     -0.00000
     11       6.1218     -0.00000
     12       6.4250     -0.00000
     13       7.1276     -0.00000
     14       8.2639     -0.00000
     15       8.7923      0.00000
     16       8.9387      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5392      1.00000
      2      -5.6322      1.00000
      3      -4.2254      1.00000
      4      -2.3000      1.00000
      5       0.1064      1.00000
      6       1.8800      1.00000
      7       2.6135      1.00000
      8       3.3537      0.42528
      9       4.4317     -0.00000
     10       5.5893     -0.00000
     11       6.1219     -0.00000
     12       6.4252     -0.00000
     13       7.1272     -0.00000
     14       8.2655     -0.00000
     15       8.5670     -0.00000
     16       8.9394      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5392      1.00000
      2      -5.6322      1.00000
      3      -4.2254      1.00000
      4      -2.3000      1.00000
      5       0.1064      1.00000
      6       1.8800      1.00000
      7       2.6134      1.00000
      8       3.3542      0.42333
      9       4.4318     -0.00000
     10       5.5894     -0.00000
     11       6.1220     -0.00000
     12       6.4250     -0.00000
     13       7.1288     -0.00000
     14       8.2034     -0.00000
     15       8.5623     -0.00000
     16       8.9374      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.8756      1.00000
      2      -2.8327      1.00000
      3      -1.9753      1.00000
      4      -1.9447      1.00000
      5      -0.8113      1.00000
      6      -0.3969      1.00000
      7       1.1566      1.00000
      8       1.9386      1.00000
      9       3.8338     -0.00122
     10       3.9928     -0.00002
     11       5.3648     -0.00000
     12       6.2242     -0.00000
     13       6.4336     -0.00000
     14       6.9352     -0.00000
     15       7.9059     -0.00000
     16       9.0290      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8755      1.00000
      2      -2.8326      1.00000
      3      -1.9753      1.00000
      4      -1.9444      1.00000
      5      -0.8113      1.00000
      6      -0.3968      1.00000
      7       1.1566      1.00000
      8       1.9389      1.00000
      9       3.8340     -0.00122
     10       3.9928     -0.00002
     11       5.3649     -0.00000
     12       6.2243     -0.00000
     13       6.4338     -0.00000
     14       6.9351     -0.00000
     15       7.9060     -0.00000
     16       9.0317      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8756      1.00000
      2      -2.8327      1.00000
      3      -1.9753      1.00000
      4      -1.9446      1.00000
      5      -0.8113      1.00000
      6      -0.3969      1.00000
      7       1.1566      1.00000
      8       1.9387      1.00000
      9       3.8338     -0.00122
     10       3.9928     -0.00002
     11       5.3649     -0.00000
     12       6.2242     -0.00000
     13       6.4338     -0.00000
     14       6.9352     -0.00000
     15       7.9061     -0.00000
     16       9.1423      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4713      1.00000
      2      -2.5719      1.00000
      3      -1.1901      1.00000
      4       0.5576      1.00000
      5       0.7847      1.00000
      6       0.8011      1.00000
      7       1.4888      1.00000
      8       1.7031      1.00000
      9       2.8022      1.00053
     10       2.9413      1.00868
     11       4.2057     -0.00000
     12       4.9728     -0.00000
     13       5.6382     -0.00000
     14       5.8907     -0.00000
     15       7.5292     -0.00000
     16       7.5452     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4712      1.00000
      2      -2.5719      1.00000
      3      -1.1901      1.00000
      4       0.5576      1.00000
      5       0.7847      1.00000
      6       0.8011      1.00000
      7       1.4889      1.00000
      8       1.7031      1.00000
      9       2.8022      1.00053
     10       2.9413      1.00869
     11       4.2057     -0.00000
     12       4.9729     -0.00000
     13       5.6381     -0.00000
     14       5.8907     -0.00000
     15       7.5308     -0.00000
     16       7.5450     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4713      1.00000
      2      -2.5720      1.00000
      3      -1.1901      1.00000
      4       0.5576      1.00000
      5       0.7847      1.00000
      6       0.8011      1.00000
      7       1.4888      1.00000
      8       1.7032      1.00000
      9       2.8022      1.00053
     10       2.9412      1.00867
     11       4.2055     -0.00000
     12       4.9728     -0.00000
     13       5.6383     -0.00000
     14       5.8906     -0.00000
     15       7.5292     -0.00000
     16       7.5452     -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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.761  23.485   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.880  -0.000  -0.000   5.466  -0.000  -0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000  -0.000   0.000   1.880  -0.000   0.000   5.466
  0.000   0.000   5.466  -0.000  -0.000  15.757  -0.000  -0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.765   0.000
  0.000   0.000  -0.000   0.000   5.466  -0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 13.761  23.485  -0.000  -0.005  -0.000  -0.000  -0.015  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.765   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
115.696 -61.796  -0.000   0.076   0.000   0.000  -0.050  -0.000
-61.796  33.007   0.000  -0.049  -0.000  -0.000   0.028   0.000
 -0.000   0.000   2.141   0.000   0.000  -0.332  -0.000  -0.000
  0.076  -0.049   0.000   1.633  -0.000  -0.000  -0.251   0.000
  0.000  -0.000   0.000  -0.000   2.141  -0.000   0.000  -0.332
  0.000  -0.000  -0.332  -0.000  -0.000   0.051   0.000   0.000
 -0.050   0.028  -0.000  -0.251   0.000   0.000   0.039  -0.000
 -0.000   0.000  -0.000   0.000  -0.332   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.024   0.012  -0.000   0.004   0.000   0.000  -0.001  -0.000
  0.012  -0.007   0.000  -0.002  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.004  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0018: real time      0.0019
    FORHF :  cpu time     44.4580: real time     44.7773
    FORNL :  cpu time      0.3931: real time      0.3980
    FORCOR:  cpu time      1.9624: real time      1.9731
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.401E-04 -.495E-04 0.184E+03   0.436E-13 0.276E-13 -.182E+03   -.507E-04 0.585E-04 -.149E+01
   0.281E-04 -.230E-04 0.910E+02   -.311E-14 0.219E-14 -.915E+02   -.193E-04 0.193E-04 0.617E+00
   0.172E-04 -.847E-05 0.170E+00   -.139E-12 -.805E-13 -.159E+00   -.242E-04 0.167E-04 -.228E-01
   -.346E-04 0.191E-04 -.909E+02   0.139E-12 0.808E-13 0.914E+02   0.342E-04 -.192E-04 -.620E+00
   0.177E-05 -.531E-04 -.184E+03   -.507E-13 -.269E-13 0.182E+03   0.622E-05 0.479E-04 0.153E+01
 -----------------------------------------------------------------------------------------------
   0.545E-04 -.121E-03 -.618E-02   -.971E-14 0.313E-14 -.568E-13   -.539E-04 0.123E-03 0.146E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000010      0.000007      0.204002
      0.00000      0.00000      2.33311         0.000009     -0.000006      0.083616
      1.42873      0.82488      4.66621        -0.000007      0.000007     -0.013229
      2.85746      1.64976      6.99498        -0.000000     -0.000001     -0.089021
      0.00000      0.00000      9.32257         0.000008     -0.000007     -0.185368
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000006      0.009810


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.91055376 eV

  energy  without entropy=      -13.89619015  energy(sigma->0) =      -13.90576589
 
 d Force = 0.2307434E-02[ 0.221E-02, 0.240E-02]  d Energy = 0.2349124E-02-0.417E-04
 d Force =-0.2189324E+01[-0.219E+01,-0.219E+01]  d Ewald  =-0.2189324E+01 0.118E-06


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


    POTLOK:  cpu time      1.9673: real time      1.9782


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.204E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.0092
 eigenvalue spectrum of G is 11.0092


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


    WAVPRE:  cpu time      0.0060: real time      0.0466
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0293: real time      0.0295
    POTLOK:  cpu time      1.9643: real time      1.9752
    EDDIAG:  cpu time     63.9747: real time     64.5022
    CHARGE:  cpu time      0.1292: real time      0.1305
 writing wavefunctions
     LOOP+:  cpu time    976.1229: real time    984.5023


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


    POTLOK:  cpu time      0.7226: real time      0.7283
    SETDIJ:  cpu time      1.2269: real time      1.2321
    TRIAL :  cpu time     64.2149: real time     64.7429
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1299: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     66.2994: real time     66.8403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1806712E+00  (-0.9768254E-01)
 number of electron      15.0000000 magnetization      -0.0040172
 augmentation part       -0.0029370 magnetization      -0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -724.15643988
  -exchange      EXHF   =        33.46242951
  -V(xc)+E(xc)   XCENC  =       -83.49449042
  PAW double counting   =     96651.83381818   -96550.88534773
  entropy T*S    EENTRO =        -0.01436730
  eigenvalues    EBANDS =       -40.34501418
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.72987509 eV

  energy without entropy =      -13.71550779  energy(sigma->0) =      -13.72508599
  exchange ACFDT corr.  =        -0.01715000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7281
    SETDIJ:  cpu time      1.2454: real time      1.2506
    TRIAL :  cpu time     64.2313: real time     64.7593
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1299: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.3314: real time     66.8715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7434017E-01  (-0.6994992E-01)
 number of electron      15.0000000 magnetization      -0.0040473
 augmentation part       -0.0025454 magnetization      -0.0000111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -728.50212369
  -exchange      EXHF   =        33.48822204
  -V(xc)+E(xc)   XCENC  =       -83.48595245
  PAW double counting   =     96581.21049828   -96480.26256799
  entropy T*S    EENTRO =        -0.01454172
  eigenvalues    EBANDS =       -36.10725363
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80421526 eV

  energy without entropy =      -13.78967354  energy(sigma->0) =      -13.79936802
  exchange ACFDT corr.  =        -0.01666910  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7272
    SETDIJ:  cpu time      1.2349: real time      1.2401
    TRIAL :  cpu time     64.2067: real time     64.7366
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1300: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.2953: real time     66.8373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5295974E-01  (-0.4105219E-01)
 number of electron      15.0000000 magnetization      -0.0041887
 augmentation part       -0.0021158 magnetization      -0.0000121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -731.08142145
  -exchange      EXHF   =        33.51084385
  -V(xc)+E(xc)   XCENC  =       -83.47858805
  PAW double counting   =     96560.02457063   -96459.07673644
  entropy T*S    EENTRO =        -0.01460099
  eigenvalues    EBANDS =       -33.61063131
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.85717499 eV

  energy without entropy =      -13.84257401  energy(sigma->0) =      -13.85230800
  exchange ACFDT corr.  =        -0.01739562  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7278
    SETDIJ:  cpu time      1.2337: real time      1.2390
    TRIAL :  cpu time     64.3377: real time     64.8649
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1301: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     66.4257: real time     66.9651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3075131E-01  (-0.2195583E-01)
 number of electron      15.0000000 magnetization      -0.0043823
 augmentation part       -0.0017054 magnetization      -0.0000124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -730.72167712
  -exchange      EXHF   =        33.52030949
  -V(xc)+E(xc)   XCENC  =       -83.47575541
  PAW double counting   =     96630.47465736   -96529.52634168
  entropy T*S    EENTRO =        -0.01461118
  eigenvalues    EBANDS =       -34.01384745
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88792630 eV

  energy without entropy =      -13.87331512  energy(sigma->0) =      -13.88305591
  exchange ACFDT corr.  =        -0.01734722  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7274
    SETDIJ:  cpu time      1.2347: real time      1.2398
    TRIAL :  cpu time     64.3699: real time     64.8981
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     66.4587: real time     66.9989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1625887E-01  (-0.1175770E-01)
 number of electron      15.0000000 magnetization      -0.0046104
 augmentation part       -0.0013341 magnetization      -0.0000115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.64900497
  -exchange      EXHF   =        33.52111431
  -V(xc)+E(xc)   XCENC  =       -83.47577263
  PAW double counting   =     96801.28258860   -96700.33371671
  entropy T*S    EENTRO =        -0.01464555
  eigenvalues    EBANDS =       -35.10411207
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90418517 eV

  energy without entropy =      -13.88953962  energy(sigma->0) =      -13.89930332
  exchange ACFDT corr.  =        -0.01731844  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7280
    SETDIJ:  cpu time      1.2379: real time      1.2430
    TRIAL :  cpu time     64.2862: real time     64.8136
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     66.3785: real time     66.9180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9005875E-02  (-0.6923626E-02)
 number of electron      15.0000000 magnetization      -0.0048586
 augmentation part       -0.0010060 magnetization      -0.0000094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.40617787
  -exchange      EXHF   =        33.51926377
  -V(xc)+E(xc)   XCENC  =       -83.47652943
  PAW double counting   =     97073.61885321   -96972.66954460
  entropy T*S    EENTRO =        -0.01469586
  eigenvalues    EBANDS =       -35.35374006
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91319104 eV

  energy without entropy =      -13.89849518  energy(sigma->0) =      -13.90829242
  exchange ACFDT corr.  =        -0.01735321  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7279
    SETDIJ:  cpu time      1.2302: real time      1.2353
    TRIAL :  cpu time     64.0686: real time     64.5942
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     66.1533: real time     66.6910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4985374E-02  (-0.3301252E-02)
 number of electron      15.0000000 magnetization      -0.0051126
 augmentation part       -0.0007253 magnetization      -0.0000072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.70105130
  -exchange      EXHF   =        33.51726557
  -V(xc)+E(xc)   XCENC  =       -83.47724398
  PAW double counting   =     97415.40412416   -97314.45454935
  entropy T*S    EENTRO =        -0.01471578
  eigenvalues    EBANDS =       -35.06135515
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91817642 eV

  energy without entropy =      -13.90346064  energy(sigma->0) =      -13.91327116
  exchange ACFDT corr.  =        -0.01741695  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7293
    SETDIJ:  cpu time      1.2410: real time      1.2461
    TRIAL :  cpu time     64.1599: real time     64.6891
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1296: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.2563: real time     66.7975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2569077E-02  (-0.2262280E-02)
 number of electron      15.0000000 magnetization      -0.0053729
 augmentation part       -0.0004897 magnetization      -0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.78131696
  -exchange      EXHF   =        33.51568931
  -V(xc)+E(xc)   XCENC  =       -83.47782473
  PAW double counting   =     97781.68020022   -97680.73070663
  entropy T*S    EENTRO =        -0.01470892
  eigenvalues    EBANDS =       -34.98140041
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92074549 eV

  energy without entropy =      -13.90603657  energy(sigma->0) =      -13.91584252
  exchange ACFDT corr.  =        -0.01744206  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2363: real time      1.2415
    TRIAL :  cpu time     64.2545: real time     64.7833
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1299: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.3458: real time     66.8868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1798899E-02  (-0.1319344E-02)
 number of electron      15.0000000 magnetization      -0.0056454
 augmentation part       -0.0002890 magnetization      -0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.56502492
  -exchange      EXHF   =        33.51475150
  -V(xc)+E(xc)   XCENC  =       -83.47823713
  PAW double counting   =     98148.02649598   -98047.07726957
  entropy T*S    EENTRO =        -0.01470633
  eigenvalues    EBANDS =       -35.19788082
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92254439 eV

  energy without entropy =      -13.90783806  energy(sigma->0) =      -13.91764228
  exchange ACFDT corr.  =        -0.01742625  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7280
    SETDIJ:  cpu time      1.2360: real time      1.2412
    TRIAL :  cpu time     64.2946: real time     64.8212
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1299: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.3850: real time     66.9235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1021761E-02  (-0.6747428E-03)
 number of electron      15.0000000 magnetization      -0.0059318
 augmentation part       -0.0001145 magnetization      -0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.41637549
  -exchange      EXHF   =        33.51476457
  -V(xc)+E(xc)   XCENC  =       -83.47831992
  PAW double counting   =     98505.97098755   -98405.02204682
  entropy T*S    EENTRO =        -0.01471611
  eigenvalues    EBANDS =       -35.34719920
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92356615 eV

  energy without entropy =      -13.90885004  energy(sigma->0) =      -13.91866078
  exchange ACFDT corr.  =        -0.01740800  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2428: real time      1.2479
    TRIAL :  cpu time     64.2715: real time     64.7968
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1298: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.3684: real time     66.9058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5217098E-03  (-0.3489425E-03)
 number of electron      15.0000000 magnetization      -0.0062323
 augmentation part        0.0000333 magnetization      -0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.49738792
  -exchange      EXHF   =        33.51548971
  -V(xc)+E(xc)   XCENC  =       -83.47811162
  PAW double counting   =     98844.66124803   -98743.71263540
  entropy T*S    EENTRO =        -0.01472790
  eigenvalues    EBANDS =       -35.26730404
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92408786 eV

  energy without entropy =      -13.90935996  energy(sigma->0) =      -13.91917856
  exchange ACFDT corr.  =        -0.01740582  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7280
    SETDIJ:  cpu time      1.2470: real time      1.2522
    TRIAL :  cpu time     64.2386: real time     64.7656
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1299: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.3401: real time     66.8791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2615662E-03  (-0.1567976E-03)
 number of electron      15.0000000 magnetization      -0.0065473
 augmentation part        0.0001536 magnetization      -0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.64997692
  -exchange      EXHF   =        33.51618070
  -V(xc)+E(xc)   XCENC  =       -83.47788209
  PAW double counting   =     99144.46638005   -99043.51795849
  entropy T*S    EENTRO =        -0.01473444
  eigenvalues    EBANDS =       -35.11569426
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92434943 eV

  energy without entropy =      -13.90961499  energy(sigma->0) =      -13.91943795
  exchange ACFDT corr.  =        -0.01741140  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2392: real time      1.2444
    TRIAL :  cpu time     64.2758: real time     64.8054
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     66.3693: real time     66.9110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1188491E-03  (-0.8836429E-04)
 number of electron      15.0000000 magnetization      -0.0068775
 augmentation part        0.0002497 magnetization      -0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.69567236
  -exchange      EXHF   =        33.51632021
  -V(xc)+E(xc)   XCENC  =       -83.47783939
  PAW double counting   =     99395.13767531   -99294.18933223
  entropy T*S    EENTRO =        -0.01473536
  eigenvalues    EBANDS =       -35.07021487
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92446828 eV

  energy without entropy =      -13.90973292  energy(sigma->0) =      -13.91955649
  exchange ACFDT corr.  =        -0.01741334  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7281
    SETDIJ:  cpu time      1.2399: real time      1.2457
    TRIAL :  cpu time     64.2649: real time     64.7963
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1299: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.3592: real time     66.9032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6814538E-04  (-0.4905530E-04)
 number of electron      15.0000000 magnetization      -0.0072235
 augmentation part        0.0003245 magnetization      -0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.63805527
  -exchange      EXHF   =        33.51603993
  -V(xc)+E(xc)   XCENC  =       -83.47794958
  PAW double counting   =     99600.74282367   -99499.79456047
  entropy T*S    EENTRO =        -0.01473341
  eigenvalues    EBANDS =       -35.12742883
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92453642 eV

  energy without entropy =      -13.90980301  energy(sigma->0) =      -13.91962529
  exchange ACFDT corr.  =        -0.01740963  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7281
    SETDIJ:  cpu time      1.2407: real time      1.2458
    TRIAL :  cpu time     64.1621: real time     64.6907
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1299: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.2566: real time     66.7977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3899084E-04  (-0.3200744E-04)
 number of electron      15.0000000 magnetization      -0.0075866
 augmentation part        0.0003812 magnetization      -0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.58290564
  -exchange      EXHF   =        33.51575879
  -V(xc)+E(xc)   XCENC  =       -83.47806282
  PAW double counting   =     99767.48579104   -99666.53753611
  entropy T*S    EENTRO =        -0.01473161
  eigenvalues    EBANDS =       -35.18221674
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92457542 eV

  energy without entropy =      -13.90984380  energy(sigma->0) =      -13.91966488
  exchange ACFDT corr.  =        -0.01740411  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7278
    SETDIJ:  cpu time      1.2407: real time      1.2462
    TRIAL :  cpu time     64.1030: real time     64.6311
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     66.1983: real time     66.7388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2675669E-04  (-0.2226557E-04)
 number of electron      15.0000000 magnetization      -0.0079676
 augmentation part        0.0004242 magnetization      -0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.58263334
  -exchange      EXHF   =        33.51568940
  -V(xc)+E(xc)   XCENC  =       -83.47810550
  PAW double counting   =     99901.89625972   -99800.94804952
  entropy T*S    EENTRO =        -0.01473018
  eigenvalues    EBANDS =       -35.18236081
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92460217 eV

  energy without entropy =      -13.90987199  energy(sigma->0) =      -13.91969211
  exchange ACFDT corr.  =        -0.01739981  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7283
    SETDIJ:  cpu time      1.2401: real time      1.2455
    TRIAL :  cpu time     64.2988: real time     64.8300
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1298: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.3934: real time     66.9369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1876503E-04  (-0.1458420E-04)
 number of electron      15.0000000 magnetization      -0.0083672
 augmentation part        0.0004571 magnetization      -0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.60801245
  -exchange      EXHF   =        33.51575304
  -V(xc)+E(xc)   XCENC  =       -83.47810614
  PAW double counting   =    100010.51125236   -99909.56309559
  entropy T*S    EENTRO =        -0.01472750
  eigenvalues    EBANDS =       -35.15701146
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92462094 eV

  energy without entropy =      -13.90989344  energy(sigma->0) =      -13.91971177
  exchange ACFDT corr.  =        -0.01739622  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7286
    SETDIJ:  cpu time      1.2438: real time      1.2490
    TRIAL :  cpu time     64.3963: real time     64.9256
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1299: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     66.4946: real time     67.0364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1256343E-04  (-0.1021156E-04)
 number of electron      15.0000000 magnetization      -0.0087862
 augmentation part        0.0004829 magnetization      -0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.61973176
  -exchange      EXHF   =        33.51580558
  -V(xc)+E(xc)   XCENC  =       -83.47811442
  PAW double counting   =    100097.59212360   -99996.64402229
  entropy T*S    EENTRO =        -0.01472340
  eigenvalues    EBANDS =       -35.14529620
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92463350 eV

  energy without entropy =      -13.90991010  energy(sigma->0) =      -13.91972570
  exchange ACFDT corr.  =        -0.01739120  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7279
    SETDIJ:  cpu time      1.2417: real time      1.2472
    TRIAL :  cpu time     64.2759: real time     64.8076
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     63.9316: real time     64.4560
    CHARGE:  cpu time      0.1303: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time    130.3039: real time    131.3724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8953546E-05  (-0.7096139E-05)
 number of electron      15.0000000 magnetization      -0.0092257
 augmentation part        0.0005036 magnetization      -0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       431.28794524
  -Hartree energ DENC   =      -729.61335930
  -exchange      EXHF   =        33.51577667
  -V(xc)+E(xc)   XCENC  =       -83.47814210
  PAW double counting   =    100167.49971164  -100066.55163620
  entropy T*S    EENTRO =        -0.01471917
  eigenvalues    EBANDS =       -35.15162466
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92464245 eV

  energy without entropy =      -13.90992328  energy(sigma->0) =      -13.91973606
  exchange ACFDT corr.  =        -0.01738503  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1942


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7842       2 -69.6917       3 -69.8002       4 -69.6892       5 -69.7776
 
 
 
 E-fermi :   3.2917     XC(G=0):  -5.0919     alpha+bet : -8.9779

 Fermi energy:         3.2916847231

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9481      1.00000
      2     -10.0094      1.00000
      3      -8.6023      1.00000
      4      -6.6530      1.00000
      5      -4.1575      1.00000
      6      -1.4725      1.00000
      7       1.8684      1.00000
      8       4.7862     -0.00000
      9       5.3713     -0.00000
     10       7.9325     -0.00000
     11       8.0600     -0.00000
     12      11.9150      0.00000
     13      12.2497      0.00000
     14      16.0004      0.00000
     15      16.1919      0.00000
     16      16.4661      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3374      1.00000
      2      -9.3974      1.00000
      3      -7.9869      1.00000
      4      -6.0314      1.00000
      5      -3.5215      1.00000
      6      -0.8544      1.00000
      7       2.4901      1.00000
      8       5.3146     -0.00000
      9       5.8820     -0.00000
     10       8.3988     -0.00000
     11       8.5203     -0.00000
     12      10.5681      0.00000
     13      11.1505      0.00000
     14      12.2993      0.00000
     15      12.4133      0.00000
     16      12.8851      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3374      1.00000
      2      -9.3974      1.00000
      3      -7.9869      1.00000
      4      -6.0314      1.00000
      5      -3.5215      1.00000
      6      -0.8544      1.00000
      7       2.4901      1.00000
      8       5.3146     -0.00000
      9       5.8820     -0.00000
     10       8.3988     -0.00000
     11       8.5203     -0.00000
     12      10.5681      0.00000
     13      11.1504      0.00000
     14      12.3012      0.00000
     15      12.4137      0.00000
     16      12.8880      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3374      1.00000
      2      -9.3974      1.00000
      3      -7.9869      1.00000
      4      -6.0314      1.00000
      5      -3.5215      1.00000
      6      -0.8544      1.00000
      7       2.4901      1.00000
      8       5.3146     -0.00000
      9       5.8820     -0.00000
     10       8.3988     -0.00000
     11       8.5203     -0.00000
     12      10.5681      0.00000
     13      11.1505      0.00000
     14      12.2994      0.00000
     15      12.4135      0.00000
     16      12.8852      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5042      1.00000
      2      -7.5598      1.00000
      3      -6.1390      1.00000
      4      -4.1689      1.00000
      5      -1.6388      1.00000
      6       0.9500      1.00000
      7       3.8004     -0.00097
      8       4.6764     -0.00000
      9       5.4475     -0.00000
     10       6.5676     -0.00000
     11       7.1009     -0.00000
     12       7.4585     -0.00000
     13       8.3913     -0.00000
     14       9.9008      0.00000
     15      10.1443      0.00000
     16      10.5280      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5042      1.00000
      2      -7.5598      1.00000
      3      -6.1390      1.00000
      4      -4.1689      1.00000
      5      -1.6388      1.00000
      6       0.9500      1.00000
      7       3.8004     -0.00097
      8       4.6763     -0.00000
      9       5.4475     -0.00000
     10       6.5675     -0.00000
     11       7.1009     -0.00000
     12       7.4585     -0.00000
     13       8.3912     -0.00000
     14       9.9014      0.00000
     15      10.1441      0.00000
     16      10.5292      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5042      1.00000
      2      -7.5598      1.00000
      3      -6.1390      1.00000
      4      -4.1689      1.00000
      5      -1.6388      1.00000
      6       0.9500      1.00000
      7       3.8004     -0.00097
      8       4.6764     -0.00000
      9       5.4476     -0.00000
     10       6.5676     -0.00000
     11       7.1009     -0.00000
     12       7.4585     -0.00000
     13       8.3913     -0.00000
     14       9.9007      0.00000
     15      10.1441      0.00000
     16      10.5279      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4382      1.00000
      2      -4.4885      1.00000
      3      -3.0643      1.00000
      4      -1.2051      1.00000
      5      -1.1124      1.00000
      6      -0.2413      1.00000
      7       1.0980      1.00000
      8       1.9875      1.00000
      9       3.3771      0.17604
     10       4.1041     -0.00000
     11       5.7354     -0.00000
     12       7.1252     -0.00000
     13       7.9947     -0.00000
     14       9.5221      0.00000
     15       9.9574      0.00000
     16      10.5191      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4382      1.00000
      2      -4.4885      1.00000
      3      -3.0643      1.00000
      4      -1.2052      1.00000
      5      -1.1125      1.00000
      6      -0.2414      1.00000
      7       1.0980      1.00000
      8       1.9874      1.00000
      9       3.3770      0.17634
     10       4.1040     -0.00000
     11       5.7354     -0.00000
     12       7.1252     -0.00000
     13       7.9947     -0.00000
     14       9.5221      0.00000
     15       9.9573      0.00000
     16      10.4976      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4382      1.00000
      2      -4.4885      1.00000
      3      -3.0643      1.00000
      4      -1.2051      1.00000
      5      -1.1124      1.00000
      6      -0.2413      1.00000
      7       1.0980      1.00000
      8       1.9875      1.00000
      9       3.3771      0.17585
     10       4.1041     -0.00000
     11       5.7354     -0.00000
     12       7.1252     -0.00000
     13       7.9947     -0.00000
     14       9.5213      0.00000
     15       9.9575      0.00000
     16      10.4739      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1158      1.00000
      2      -8.1731      1.00000
      3      -6.7558      1.00000
      4      -4.7899      1.00000
      5      -2.2604      1.00000
      6       0.3639      1.00000
      7       3.6324     -0.01853
      8       6.1902     -0.00000
      9       6.8303     -0.00000
     10       7.7836     -0.00000
     11       7.9092     -0.00000
     12       8.4853     -0.00000
     13       8.6635     -0.00000
     14       9.5392      0.00000
     15       9.7256      0.00000
     16       9.7841      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1158      1.00000
      2      -8.1731      1.00000
      3      -6.7558      1.00000
      4      -4.7899      1.00000
      5      -2.2604      1.00000
      6       0.3639      1.00000
      7       3.6324     -0.01853
      8       6.1902     -0.00000
      9       6.8303     -0.00000
     10       7.7836     -0.00000
     11       7.9092     -0.00000
     12       8.4853     -0.00000
     13       8.6635     -0.00000
     14       9.5293      0.00000
     15       9.7085      0.00000
     16       9.7741      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1158      1.00000
      2      -8.1731      1.00000
      3      -6.7558      1.00000
      4      -4.7899      1.00000
      5      -2.2604      1.00000
      6       0.3639      1.00000
      7       3.6324     -0.01853
      8       6.1902     -0.00000
      9       6.8303     -0.00000
     10       7.7836     -0.00000
     11       7.9092     -0.00000
     12       8.4853     -0.00000
     13       8.6635     -0.00000
     14       9.5322      0.00000
     15       9.7155      0.00000
     16       9.7869      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6684      1.00000
      2      -5.7207      1.00000
      3      -4.2933      1.00000
      4      -2.3240      1.00000
      5       0.1406      1.00000
      6       1.7698      1.00000
      7       2.5619      1.00000
      8       3.3068      0.44098
      9       4.3681     -0.00000
     10       5.5521     -0.00000
     11       6.0858     -0.00000
     12       6.3939     -0.00000
     13       7.0834     -0.00000
     14       8.1703     -0.00000
     15       8.5802     -0.00000
     16       8.9837      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6684      1.00000
      2      -5.7207      1.00000
      3      -4.2933      1.00000
      4      -2.3240      1.00000
      5       0.1406      1.00000
      6       1.7698      1.00000
      7       2.5619      1.00000
      8       3.3067      0.44153
      9       4.3681     -0.00000
     10       5.5521     -0.00000
     11       6.0857     -0.00000
     12       6.3939     -0.00000
     13       7.0835     -0.00000
     14       8.1654     -0.00000
     15       8.6067     -0.00000
     16       8.9880      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6684      1.00000
      2      -5.7207      1.00000
      3      -4.2933      1.00000
      4      -2.3240      1.00000
      5       0.1406      1.00000
      6       1.7698      1.00000
      7       2.5619      1.00000
      8       3.3069      0.44051
      9       4.3682     -0.00000
     10       5.5521     -0.00000
     11       6.0858     -0.00000
     12       6.3939     -0.00000
     13       7.0832     -0.00000
     14       8.1885     -0.00000
     15       8.6854      0.00000
     16       8.9886      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6684      1.00000
      2      -5.7207      1.00000
      3      -4.2933      1.00000
      4      -2.3240      1.00000
      5       0.1406      1.00000
      6       1.7698      1.00000
      7       2.5619      1.00000
      8       3.3068      0.44097
      9       4.3681     -0.00000
     10       5.5521     -0.00000
     11       6.0858     -0.00000
     12       6.3940     -0.00000
     13       7.0833     -0.00000
     14       8.1610     -0.00000
     15       8.5857     -0.00000
     16       8.9863      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6684      1.00000
      2      -5.7207      1.00000
      3      -4.2933      1.00000
      4      -2.3240      1.00000
      5       0.1406      1.00000
      6       1.7698      1.00000
      7       2.5619      1.00000
      8       3.3069      0.44078
      9       4.3682     -0.00000
     10       5.5521     -0.00000
     11       6.0858     -0.00000
     12       6.3940     -0.00000
     13       7.0834     -0.00000
     14       8.1987     -0.00000
     15       8.5943     -0.00000
     16       8.9996      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6684      1.00000
      2      -5.7207      1.00000
      3      -4.2933      1.00000
      4      -2.3240      1.00000
      5       0.1406      1.00000
      6       1.7698      1.00000
      7       2.5619      1.00000
      8       3.3067      0.44161
      9       4.3681     -0.00000
     10       5.5521     -0.00000
     11       6.0857     -0.00000
     12       6.3939     -0.00000
     13       7.0834     -0.00000
     14       8.1717     -0.00000
     15       8.6027     -0.00000
     16       8.9846      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0058      1.00000
      2      -2.9640      1.00000
      3      -2.0668      1.00000
      4      -2.0338      1.00000
      5      -0.8873      1.00000
      6      -0.4599      1.00000
      7       1.1331      1.00000
      8       1.9242      1.00000
      9       3.8618     -0.00021
     10       4.0276     -0.00000
     11       5.2684     -0.00000
     12       6.1970     -0.00000
     13       6.4219     -0.00000
     14       6.9029     -0.00000
     15       7.8469     -0.00000
     16       9.1062      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0058      1.00000
      2      -2.9640      1.00000
      3      -2.0668      1.00000
      4      -2.0339      1.00000
      5      -0.8872      1.00000
      6      -0.4599      1.00000
      7       1.1331      1.00000
      8       1.9241      1.00000
      9       3.8617     -0.00021
     10       4.0276     -0.00000
     11       5.2683     -0.00000
     12       6.1970     -0.00000
     13       6.4219     -0.00000
     14       6.9030     -0.00000
     15       7.8469     -0.00000
     16       9.1491      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0057      1.00000
      2      -2.9640      1.00000
      3      -2.0667      1.00000
      4      -2.0338      1.00000
      5      -0.8872      1.00000
      6      -0.4599      1.00000
      7       1.1331      1.00000
      8       1.9242      1.00000
      9       3.8618     -0.00021
     10       4.0277     -0.00000
     11       5.2684     -0.00000
     12       6.1970     -0.00000
     13       6.4219     -0.00000
     14       6.9029     -0.00000
     15       7.8475     -0.00000
     16       9.3383      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6017      1.00000
      2      -2.6620      1.00000
      3      -1.2613      1.00000
      4       0.5042      1.00000
      5       0.6545      1.00000
      6       0.6857      1.00000
      7       1.4087      1.00000
      8       1.6206      1.00000
      9       2.7647      1.00061
     10       2.8804      1.00655
     11       4.2147     -0.00000
     12       4.9521     -0.00000
     13       5.6256     -0.00000
     14       5.8938     -0.00000
     15       7.5711     -0.00000
     16       7.5962     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6016      1.00000
      2      -2.6620      1.00000
      3      -1.2613      1.00000
      4       0.5042      1.00000
      5       0.6545      1.00000
      6       0.6857      1.00000
      7       1.4087      1.00000
      8       1.6206      1.00000
      9       2.7647      1.00061
     10       2.8804      1.00655
     11       4.2147     -0.00000
     12       4.9521     -0.00000
     13       5.6256     -0.00000
     14       5.8939     -0.00000
     15       7.5788     -0.00000
     16       7.5894     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6016      1.00000
      2      -2.6620      1.00000
      3      -1.2613      1.00000
      4       0.5042      1.00000
      5       0.6545      1.00000
      6       0.6857      1.00000
      7       1.4088      1.00000
      8       1.6206      1.00000
      9       2.7647      1.00061
     10       2.8804      1.00656
     11       4.2147     -0.00000
     12       4.9521     -0.00000
     13       5.6256     -0.00000
     14       5.8939     -0.00000
     15       7.5711     -0.00000
     16       7.5962     -0.00000
 Fermi energy:         3.2916847231

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9512      1.00000
      2     -10.0139      1.00000
      3      -8.6056      1.00000
      4      -6.6570      1.00000
      5      -4.1610      1.00000
      6      -1.4785      1.00000
      7       1.8656      1.00000
      8       4.7839     -0.00000
      9       5.3705     -0.00000
     10       7.9313     -0.00000
     11       8.0583     -0.00000
     12      11.9133      0.00000
     13      12.2484      0.00000
     14      15.9922      0.00000
     15      16.1811      0.00000
     16      16.4936      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3405      1.00000
      2      -9.4020      1.00000
      3      -7.9902      1.00000
      4      -6.0354      1.00000
      5      -3.5251      1.00000
      6      -0.8606      1.00000
      7       2.4871      1.00000
      8       5.3123     -0.00000
      9       5.8813     -0.00000
     10       8.3975     -0.00000
     11       8.5187     -0.00000
     12      10.5654      0.00000
     13      11.1464      0.00000
     14      12.2972      0.00000
     15      12.4119      0.00000
     16      12.8871      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3405      1.00000
      2      -9.4020      1.00000
      3      -7.9902      1.00000
      4      -6.0354      1.00000
      5      -3.5251      1.00000
      6      -0.8606      1.00000
      7       2.4871      1.00000
      8       5.3123     -0.00000
      9       5.8813     -0.00000
     10       8.3975     -0.00000
     11       8.5187     -0.00000
     12      10.5655      0.00000
     13      11.1464      0.00000
     14      12.2991      0.00000
     15      12.4115      0.00000
     16      12.8889      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3405      1.00000
      2      -9.4020      1.00000
      3      -7.9902      1.00000
      4      -6.0354      1.00000
      5      -3.5251      1.00000
      6      -0.8606      1.00000
      7       2.4871      1.00000
      8       5.3123     -0.00000
      9       5.8813     -0.00000
     10       8.3975     -0.00000
     11       8.5187     -0.00000
     12      10.5654      0.00000
     13      11.1464      0.00000
     14      12.2974      0.00000
     15      12.4114      0.00000
     16      12.8853      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5075      1.00000
      2      -7.5647      1.00000
      3      -6.1426      1.00000
      4      -4.1733      1.00000
      5      -1.6425      1.00000
      6       0.9437      1.00000
      7       3.7975     -0.00102
      8       4.6711     -0.00000
      9       5.4419     -0.00000
     10       6.5644     -0.00000
     11       7.0981     -0.00000
     12       7.4573     -0.00000
     13       8.3874     -0.00000
     14       9.8998      0.00000
     15      10.1417      0.00000
     16      10.5260      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5075      1.00000
      2      -7.5647      1.00000
      3      -6.1425      1.00000
      4      -4.1733      1.00000
      5      -1.6425      1.00000
      6       0.9437      1.00000
      7       3.7975     -0.00102
      8       4.6712     -0.00000
      9       5.4420     -0.00000
     10       6.5645     -0.00000
     11       7.0982     -0.00000
     12       7.4573     -0.00000
     13       8.3874     -0.00000
     14       9.8995      0.00000
     15      10.1419      0.00000
     16      10.5258      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5075      1.00000
      2      -7.5647      1.00000
      3      -6.1426      1.00000
      4      -4.1733      1.00000
      5      -1.6425      1.00000
      6       0.9437      1.00000
      7       3.7975     -0.00102
      8       4.6712     -0.00000
      9       5.4419     -0.00000
     10       6.5644     -0.00000
     11       7.0981     -0.00000
     12       7.4573     -0.00000
     13       8.3874     -0.00000
     14       9.8995      0.00000
     15      10.1418      0.00000
     16      10.5259      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4417      1.00000
      2      -4.4940      1.00000
      3      -3.0680      1.00000
      4      -1.2093      1.00000
      5      -1.1163      1.00000
      6      -0.2468      1.00000
      7       1.0949      1.00000
      8       1.9813      1.00000
      9       3.3718      0.18856
     10       4.0971     -0.00000
     11       5.7317     -0.00000
     12       7.1221     -0.00000
     13       7.9897     -0.00000
     14       9.5197      0.00000
     15       9.9571      0.00000
     16      10.3235      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4417      1.00000
      2      -4.4940      1.00000
      3      -3.0680      1.00000
      4      -1.2093      1.00000
      5      -1.1163      1.00000
      6      -0.2467      1.00000
      7       1.0949      1.00000
      8       1.9814      1.00000
      9       3.3718      0.18867
     10       4.0971     -0.00000
     11       5.7317     -0.00000
     12       7.1221     -0.00000
     13       7.9898     -0.00000
     14       9.5204      0.00000
     15       9.9564      0.00000
     16      10.4319      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4417      1.00000
      2      -4.4940      1.00000
      3      -3.0680      1.00000
      4      -1.2093      1.00000
      5      -1.1163      1.00000
      6      -0.2468      1.00000
      7       1.0949      1.00000
      8       1.9814      1.00000
      9       3.3717      0.18894
     10       4.0971     -0.00000
     11       5.7317     -0.00000
     12       7.1221     -0.00000
     13       7.9898     -0.00000
     14       9.5197      0.00000
     15       9.9565      0.00000
     16      10.4588      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1190      1.00000
      2      -8.1779      1.00000
      3      -6.7592      1.00000
      4      -4.7941      1.00000
      5      -2.2642      1.00000
      6       0.3573      1.00000
      7       3.6293     -0.01906
      8       6.1873     -0.00000
      9       6.8297     -0.00000
     10       7.7810     -0.00000
     11       7.9066     -0.00000
     12       8.4802     -0.00000
     13       8.6585     -0.00000
     14       9.5238      0.00000
     15       9.7017      0.00000
     16       9.7814      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1190      1.00000
      2      -8.1779      1.00000
      3      -6.7592      1.00000
      4      -4.7941      1.00000
      5      -2.2642      1.00000
      6       0.3573      1.00000
      7       3.6293     -0.01906
      8       6.1873     -0.00000
      9       6.8297     -0.00000
     10       7.7809     -0.00000
     11       7.9066     -0.00000
     12       8.4802     -0.00000
     13       8.6585     -0.00000
     14       9.5386      0.00000
     15       9.7360      0.00000
     16       9.7747      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1190      1.00000
      2      -8.1779      1.00000
      3      -6.7592      1.00000
      4      -4.7941      1.00000
      5      -2.2642      1.00000
      6       0.3573      1.00000
      7       3.6293     -0.01906
      8       6.1873     -0.00000
      9       6.8297     -0.00000
     10       7.7810     -0.00000
     11       7.9066     -0.00000
     12       8.4802     -0.00000
     13       8.6586     -0.00000
     14       9.5657      0.00000
     15       9.7494      0.00000
     16       9.8056      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6718      1.00000
      2      -5.7259      1.00000
      3      -4.2969      1.00000
      4      -2.3284      1.00000
      5       0.1373      1.00000
      6       1.7668      1.00000
      7       2.5577      1.00000
      8       3.2968      0.47338
      9       4.3643     -0.00000
     10       5.5491     -0.00000
     11       6.0814     -0.00000
     12       6.3896     -0.00000
     13       7.0791     -0.00000
     14       8.1650     -0.00000
     15       8.6030     -0.00000
     16       8.9830      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6718      1.00000
      2      -5.7259      1.00000
      3      -4.2969      1.00000
      4      -2.3284      1.00000
      5       0.1373      1.00000
      6       1.7668      1.00000
      7       2.5577      1.00000
      8       3.2970      0.47232
      9       4.3643     -0.00000
     10       5.5491     -0.00000
     11       6.0815     -0.00000
     12       6.3895     -0.00000
     13       7.0791     -0.00000
     14       8.1869     -0.00000
     15       8.6928      0.00000
     16       8.9827      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6718      1.00000
      2      -5.7259      1.00000
      3      -4.2969      1.00000
      4      -2.3284      1.00000
      5       0.1372      1.00000
      6       1.7668      1.00000
      7       2.5577      1.00000
      8       3.2969      0.47299
      9       4.3643     -0.00000
     10       5.5491     -0.00000
     11       6.0814     -0.00000
     12       6.3895     -0.00000
     13       7.0791     -0.00000
     14       8.1570     -0.00000
     15       8.6377     -0.00000
     16       8.9845      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6718      1.00000
      2      -5.7259      1.00000
      3      -4.2969      1.00000
      4      -2.3284      1.00000
      5       0.1372      1.00000
      6       1.7668      1.00000
      7       2.5577      1.00000
      8       3.2968      0.47324
      9       4.3643     -0.00000
     10       5.5491     -0.00000
     11       6.0814     -0.00000
     12       6.3895     -0.00000
     13       7.0790     -0.00000
     14       8.1743     -0.00000
     15       8.6804      0.00000
     16       8.9855      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6718      1.00000
      2      -5.7259      1.00000
      3      -4.2969      1.00000
      4      -2.3284      1.00000
      5       0.1373      1.00000
      6       1.7668      1.00000
      7       2.5577      1.00000
      8       3.2969      0.47290
      9       4.3643     -0.00000
     10       5.5490     -0.00000
     11       6.0814     -0.00000
     12       6.3895     -0.00000
     13       7.0790     -0.00000
     14       8.1609     -0.00000
     15       8.6004     -0.00000
     16       8.9841      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6718      1.00000
      2      -5.7259      1.00000
      3      -4.2969      1.00000
      4      -2.3284      1.00000
      5       0.1373      1.00000
      6       1.7668      1.00000
      7       2.5577      1.00000
      8       3.2970      0.47242
      9       4.3643     -0.00000
     10       5.5491     -0.00000
     11       6.0815     -0.00000
     12       6.3895     -0.00000
     13       7.0793     -0.00000
     14       8.1656     -0.00000
     15       8.6013     -0.00000
     16       8.9834      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0094      1.00000
      2      -2.9675      1.00000
      3      -2.0721      1.00000
      4      -2.0399      1.00000
      5      -0.8907      1.00000
      6      -0.4636      1.00000
      7       1.1302      1.00000
      8       1.9176      1.00000
      9       3.8580     -0.00023
     10       4.0240     -0.00000
     11       5.2653     -0.00000
     12       6.1927     -0.00000
     13       6.4156     -0.00000
     14       6.8960     -0.00000
     15       7.8440     -0.00000
     16       9.1030      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0094      1.00000
      2      -2.9675      1.00000
      3      -2.0721      1.00000
      4      -2.0398      1.00000
      5      -0.8907      1.00000
      6      -0.4636      1.00000
      7       1.1302      1.00000
      8       1.9177      1.00000
      9       3.8580     -0.00023
     10       4.0240     -0.00000
     11       5.2653     -0.00000
     12       6.1927     -0.00000
     13       6.4156     -0.00000
     14       6.8960     -0.00000
     15       7.8440     -0.00000
     16       9.1025      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0094      1.00000
      2      -2.9675      1.00000
      3      -2.0721      1.00000
      4      -2.0399      1.00000
      5      -0.8907      1.00000
      6      -0.4636      1.00000
      7       1.1302      1.00000
      8       1.9176      1.00000
      9       3.8580     -0.00023
     10       4.0240     -0.00000
     11       5.2653     -0.00000
     12       6.1927     -0.00000
     13       6.4156     -0.00000
     14       6.8960     -0.00000
     15       7.8440     -0.00000
     16       9.1135      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6051      1.00000
      2      -2.6674      1.00000
      3      -1.2649      1.00000
      4       0.5002      1.00000
      5       0.6514      1.00000
      6       0.6823      1.00000
      7       1.4046      1.00000
      8       1.6155      1.00000
      9       2.7617      1.00058
     10       2.8768      1.00626
     11       4.2092     -0.00000
     12       4.9482     -0.00000
     13       5.6206     -0.00000
     14       5.8872     -0.00000
     15       7.5673     -0.00000
     16       7.5928     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6051      1.00000
      2      -2.6674      1.00000
      3      -1.2649      1.00000
      4       0.5002      1.00000
      5       0.6514      1.00000
      6       0.6823      1.00000
      7       1.4046      1.00000
      8       1.6154      1.00000
      9       2.7617      1.00058
     10       2.8768      1.00626
     11       4.2092     -0.00000
     12       4.9482     -0.00000
     13       5.6206     -0.00000
     14       5.8872     -0.00000
     15       7.5674     -0.00000
     16       7.5929     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6051      1.00000
      2      -2.6674      1.00000
      3      -1.2649      1.00000
      4       0.5002      1.00000
      5       0.6514      1.00000
      6       0.6823      1.00000
      7       1.4046      1.00000
      8       1.6155      1.00000
      9       2.7617      1.00058
     10       2.8768      1.00626
     11       4.2092     -0.00000
     12       4.9482     -0.00000
     13       5.6206     -0.00000
     14       5.8872     -0.00000
     15       7.5673     -0.00000
     16       7.5929     -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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.763  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 13.763  23.487  -0.000  -0.005   0.000  -0.000  -0.015   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.757   0.000   0.000
 -0.009  -0.015  -0.000   5.469   0.000   0.000  15.765  -0.000
  0.000   0.000   0.000   0.000   5.466   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763  -0.000  -0.003   0.000   0.000  -0.009   0.000
 13.763  23.487   0.000  -0.005   0.000   0.000  -0.015   0.000
 -0.000   0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005   0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.009  -0.015  -0.000   5.469  -0.000  -0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
115.616 -61.755  -0.000   0.078   0.000   0.000  -0.050  -0.000
-61.755  32.986   0.000  -0.050  -0.000  -0.000   0.028   0.000
 -0.000   0.000   2.134   0.000   0.000  -0.331  -0.000  -0.000
  0.078  -0.050   0.000   1.647   0.000  -0.000  -0.253  -0.000
  0.000  -0.000   0.000   0.000   2.134  -0.000  -0.000  -0.331
  0.000  -0.000  -0.331  -0.000  -0.000   0.051   0.000   0.000
 -0.050   0.028  -0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000  -0.000  -0.000  -0.331   0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.070   0.037  -0.000   0.012   0.000   0.000  -0.002  -0.000
  0.037  -0.019   0.000  -0.006  -0.000  -0.000   0.001   0.000
 -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000
  0.012  -0.006   0.000  -0.001   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.002   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.3913: real time     44.7052
    FORNL :  cpu time      0.3928: real time      0.3975
    FORCOR:  cpu time      1.9587: real time      1.9694
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.158E-04 -.215E-04 0.185E+03   0.436E-13 0.276E-13 -.184E+03   0.158E-04 0.282E-04 -.150E+01
   0.436E-04 -.599E-04 0.927E+02   -.340E-14 0.202E-14 -.932E+02   -.417E-04 0.629E-04 0.605E+00
   -.192E-04 -.253E-04 0.191E+01   -.148E-12 -.866E-13 -.178E+01   0.176E-04 0.308E-04 -.294E+00
   -.552E-04 0.761E-04 -.919E+02   0.154E-12 0.883E-13 0.925E+02   0.485E-04 -.651E-04 -.651E+00
   -.958E-05 -.256E-04 -.188E+03   -.561E-13 -.282E-13 0.186E+03   0.243E-05 0.824E-05 0.184E+01
 -----------------------------------------------------------------------------------------------
   -.585E-04 -.596E-04 -.437E-04   -.971E-14 0.313E-14 -.568E-13   0.426E-04 0.650E-04 0.247E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002      0.000004      0.195768
      0.00000      0.00000      2.33311         0.000006      0.000000      0.036288
      1.42873      0.82488      4.66621         0.000000      0.000003     -0.157645
      2.85746      1.64976      6.94770        -0.000004      0.000011     -0.054960
      0.00000      0.00000      9.22412        -0.000005     -0.000019     -0.019451
 -----------------------------------------------------------------------------------
    total drift:                               -0.000015      0.000008      0.001907


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92464245 eV

  energy  without entropy=      -13.90992328  energy(sigma->0) =      -13.91973606
 
 d Force = 0.1348610E-01[ 0.451E-02, 0.225E-01]  d Energy = 0.1408869E-01-0.603E-03
 d Force =-0.2248106E+02[-0.227E+02,-0.223E+02]  d Ewald  =-0.2248118E+02 0.121E-03


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


    POTLOK:  cpu time      1.9645: real time      1.9755


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.164E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.9660
 eigenvalue spectrum of G is 12.9660


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


    WAVPRE:  cpu time      0.0061: real time      0.0478
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0292: real time      0.0293
    POTLOK:  cpu time      1.9656: real time      1.9767
    EDDIAG:  cpu time     63.8301: real time     64.3529
    CHARGE:  cpu time      0.1298: real time      0.1310
 writing wavefunctions
     LOOP+:  cpu time   1439.4045: real time   1451.3733


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


    POTLOK:  cpu time      0.7232: real time      0.7288
    SETDIJ:  cpu time      1.2301: real time      1.2353
    TRIAL :  cpu time     64.3285: real time     64.8516
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1310: real time      0.1322
    --------------------------------------------
      LOOP:  cpu time     66.4178: real time     66.9537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6067456E-02  (-0.3253490E-02)
 number of electron      15.0000000 magnetization      -0.0124184
 augmentation part        0.0004563 magnetization      -0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -732.53926896
  -exchange      EXHF   =        33.52804018
  -V(xc)+E(xc)   XCENC  =       -83.47435569
  PAW double counting   =    100172.04895335  -100071.10253574
  entropy T*S    EENTRO =        -0.01490369
  eigenvalues    EBANDS =       -36.40468109
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91856604 eV

  energy without entropy =      -13.90366235  energy(sigma->0) =      -13.91359815
  exchange ACFDT corr.  =        -0.01738564  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7281
    SETDIJ:  cpu time      1.2390: real time      1.2442
    TRIAL :  cpu time     64.2277: real time     64.7476
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1302: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.3214: real time     66.8534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2505983E-02  (-0.2202428E-02)
 number of electron      15.0000000 magnetization      -0.0128774
 augmentation part        0.0004882 magnetization      -0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.43637037
  -exchange      EXHF   =        33.53293082
  -V(xc)+E(xc)   XCENC  =       -83.47267268
  PAW double counting   =    100199.72652315  -100098.78021581
  entropy T*S    EENTRO =        -0.01493901
  eigenvalues    EBANDS =       -35.51649597
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92107203 eV

  energy without entropy =      -13.90613301  energy(sigma->0) =      -13.91609236
  exchange ACFDT corr.  =        -0.01743298  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7284
    SETDIJ:  cpu time      1.2392: real time      1.2443
    TRIAL :  cpu time     64.4038: real time     64.9256
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1298: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.4977: real time     67.0315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1677647E-02  (-0.1362607E-02)
 number of electron      15.0000000 magnetization      -0.0134313
 augmentation part        0.0005256 magnetization      -0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.95701144
  -exchange      EXHF   =        33.53702883
  -V(xc)+E(xc)   XCENC  =       -83.47130031
  PAW double counting   =    100232.50416091  -100131.55792204
  entropy T*S    EENTRO =        -0.01494393
  eigenvalues    EBANDS =       -35.00289913
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92274967 eV

  energy without entropy =      -13.90780575  energy(sigma->0) =      -13.91776836
  exchange ACFDT corr.  =        -0.01745674  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2416: real time      1.2466
    TRIAL :  cpu time     64.3424: real time     64.8645
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1300: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.4385: real time     66.9723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1069964E-02  (-0.7557679E-03)
 number of electron      15.0000000 magnetization      -0.0140531
 augmentation part        0.0005606 magnetization      -0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.85578796
  -exchange      EXHF   =        33.53854449
  -V(xc)+E(xc)   XCENC  =       -83.47085293
  PAW double counting   =    100261.87234796  -100160.92603538
  entropy T*S    EENTRO =        -0.01494125
  eigenvalues    EBANDS =       -35.10722441
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92381964 eV

  energy without entropy =      -13.90887839  energy(sigma->0) =      -13.91883922
  exchange ACFDT corr.  =        -0.01744751  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7281
    SETDIJ:  cpu time      1.2425: real time      1.2476
    TRIAL :  cpu time     64.4049: real time     64.9270
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1298: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.5016: real time     67.0357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5732518E-03  (-0.4193096E-03)
 number of electron      15.0000000 magnetization      -0.0147300
 augmentation part        0.0005906 magnetization      -0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.61174119
  -exchange      EXHF   =        33.53863517
  -V(xc)+E(xc)   XCENC  =       -83.47088536
  PAW double counting   =    100289.46601751  -100188.51958776
  entropy T*S    EENTRO =        -0.01494565
  eigenvalues    EBANDS =       -35.35202254
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92439289 eV

  energy without entropy =      -13.90944724  energy(sigma->0) =      -13.91941101
  exchange ACFDT corr.  =        -0.01743616  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2409: real time      1.2460
    TRIAL :  cpu time     64.4147: real time     64.9385
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1302: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     66.5106: real time     67.0464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3416456E-03  (-0.2728984E-03)
 number of electron      15.0000000 magnetization      -0.0154534
 augmentation part        0.0006159 magnetization      -0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.57037652
  -exchange      EXHF   =        33.53853797
  -V(xc)+E(xc)   XCENC  =       -83.47094690
  PAW double counting   =    100318.49226436  -100217.54581470
  entropy T*S    EENTRO =        -0.01495290
  eigenvalues    EBANDS =       -35.39358563
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92473454 eV

  energy without entropy =      -13.90978163  energy(sigma->0) =      -13.91975023
  exchange ACFDT corr.  =        -0.01744061  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2400: real time      1.2452
    TRIAL :  cpu time     64.3728: real time     64.8949
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1298: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     66.4669: real time     67.0011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2111251E-03  (-0.1403990E-03)
 number of electron      15.0000000 magnetization      -0.0162170
 augmentation part        0.0006384 magnetization      -0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.66241044
  -exchange      EXHF   =        33.53848524
  -V(xc)+E(xc)   XCENC  =       -83.47096990
  PAW double counting   =    100347.40500830  -100246.45845723
  entropy T*S    EENTRO =        -0.01495489
  eigenvalues    EBANDS =       -35.30178125
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92494566 eV

  energy without entropy =      -13.90999078  energy(sigma->0) =      -13.91996070
  exchange ACFDT corr.  =        -0.01745260  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7279
    SETDIJ:  cpu time      1.2455: real time      1.2507
    TRIAL :  cpu time     64.1487: real time     64.6705
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.2484: real time     66.7822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128018E-03  (-0.9523323E-04)
 number of electron      15.0000000 magnetization      -0.0170195
 augmentation part        0.0006581 magnetization      -0.0000049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.69881329
  -exchange      EXHF   =        33.53830999
  -V(xc)+E(xc)   XCENC  =       -83.47103162
  PAW double counting   =    100374.79995769  -100273.85337022
  entropy T*S    EENTRO =        -0.01495053
  eigenvalues    EBANDS =       -35.26528864
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92505846 eV

  energy without entropy =      -13.91010793  energy(sigma->0) =      -13.92007495
  exchange ACFDT corr.  =        -0.01745789  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2412: real time      1.2464
    TRIAL :  cpu time     64.4528: real time     64.9800
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1301: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.5488: real time     67.0881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8100293E-04  (-0.6434030E-04)
 number of electron      15.0000000 magnetization      -0.0178628
 augmentation part        0.0006755 magnetization      -0.0000047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.64752122
  -exchange      EXHF   =        33.53806423
  -V(xc)+E(xc)   XCENC  =       -83.47112610
  PAW double counting   =    100400.02595972  -100299.07938248
  entropy T*S    EENTRO =        -0.01494432
  eigenvalues    EBANDS =       -35.31631560
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92513947 eV

  energy without entropy =      -13.91019515  energy(sigma->0) =      -13.92015803
  exchange ACFDT corr.  =        -0.01745380  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7281
    SETDIJ:  cpu time      1.2405: real time      1.2457
    TRIAL :  cpu time     64.1929: real time     64.7200
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1303: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     66.2886: real time     66.8278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5349967E-04  (-0.3968070E-04)
 number of electron      15.0000000 magnetization      -0.0187497
 augmentation part        0.0006909 magnetization      -0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.59763952
  -exchange      EXHF   =        33.53795847
  -V(xc)+E(xc)   XCENC  =       -83.47117557
  PAW double counting   =    100424.80270453  -100323.85614004
  entropy T*S    EENTRO =        -0.01493965
  eigenvalues    EBANDS =       -35.36608904
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92519297 eV

  energy without entropy =      -13.91025331  energy(sigma->0) =      -13.92021308
  exchange ACFDT corr.  =        -0.01744659  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7281
    SETDIJ:  cpu time      1.2412: real time      1.2466
    TRIAL :  cpu time     64.5483: real time     65.0788
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1304: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     66.6445: real time     67.1872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3410609E-04  (-0.2613635E-04)
 number of electron      15.0000000 magnetization      -0.0196820
 augmentation part        0.0007047 magnetization      -0.0000047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.60271523
  -exchange      EXHF   =        33.53806098
  -V(xc)+E(xc)   XCENC  =       -83.47114905
  PAW double counting   =    100449.67162461  -100348.72506487
  entropy T*S    EENTRO =        -0.01493584
  eigenvalues    EBANDS =       -35.36117637
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92522707 eV

  energy without entropy =      -13.91029123  energy(sigma->0) =      -13.92024846
  exchange ACFDT corr.  =        -0.01744116  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7279
    SETDIJ:  cpu time      1.2430: real time      1.2484
    TRIAL :  cpu time     64.2572: real time     64.7841
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1298: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.3544: real time     66.8937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2230221E-04  (-0.1633305E-04)
 number of electron      15.0000000 magnetization      -0.0206606
 augmentation part        0.0007166 magnetization      -0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.63614047
  -exchange      EXHF   =        33.53823641
  -V(xc)+E(xc)   XCENC  =       -83.47109296
  PAW double counting   =    100473.96198366  -100373.01548529
  entropy T*S    EENTRO =        -0.01493062
  eigenvalues    EBANDS =       -35.32794740
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92524937 eV

  energy without entropy =      -13.91031876  energy(sigma->0) =      -13.92027250
  exchange ACFDT corr.  =        -0.01743701  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7285
    SETDIJ:  cpu time      1.2431: real time      1.2483
    TRIAL :  cpu time     64.2458: real time     64.7695
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     66.3445: real time     66.8803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1423823E-04  (-0.1132558E-04)
 number of electron      15.0000000 magnetization      -0.0216870
 augmentation part        0.0007263 magnetization      -0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.65376536
  -exchange      EXHF   =        33.53833502
  -V(xc)+E(xc)   XCENC  =       -83.47106333
  PAW double counting   =    100495.54479770  -100394.59832556
  entropy T*S    EENTRO =        -0.01492335
  eigenvalues    EBANDS =       -35.31044397
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92526361 eV

  energy without entropy =      -13.91034026  energy(sigma->0) =      -13.92028916
  exchange ACFDT corr.  =        -0.01743147  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7286
    SETDIJ:  cpu time      1.2408: real time      1.2459
    TRIAL :  cpu time     64.2971: real time     64.8193
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     66.3931: real time     66.9274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1017448E-04  (-0.8394657E-05)
 number of electron      15.0000000 magnetization      -0.0227638
 augmentation part        0.0007340 magnetization      -0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.64660760
  -exchange      EXHF   =        33.53833312
  -V(xc)+E(xc)   XCENC  =       -83.47106968
  PAW double counting   =    100513.49529886  -100412.54883859
  entropy T*S    EENTRO =        -0.01491489
  eigenvalues    EBANDS =       -35.31759907
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92527379 eV

  energy without entropy =      -13.91035890  energy(sigma->0) =      -13.92030216
  exchange ACFDT corr.  =        -0.01742389  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7280
    SETDIJ:  cpu time      1.2429: real time      1.2480
    TRIAL :  cpu time     64.3800: real time     64.9039
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.1266: real time     64.6486
    CHARGE:  cpu time      0.1300: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time    130.6042: real time    131.6620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7668626E-05  (-0.6708348E-05)
 number of electron      15.0000000 magnetization      -0.0238935
 augmentation part        0.0007396 magnetization      -0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.45874827
  -Hartree energ DENC   =      -733.63398480
  -exchange      EXHF   =        33.53829235
  -V(xc)+E(xc)   XCENC  =       -83.47108635
  PAW double counting   =    100528.25240036  -100427.30594838
  entropy T*S    EENTRO =        -0.01490578
  eigenvalues    EBANDS =       -35.33017966
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92528145 eV

  energy without entropy =      -13.91037567  energy(sigma->0) =      -13.92031286
  exchange ACFDT corr.  =        -0.01741519  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0085


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7876       2 -69.6961       3 -69.8058       4 -69.6944       5 -69.7785
 
 
 
 E-fermi :   3.2846     XC(G=0):  -5.0898     alpha+bet : -8.9779

 Fermi energy:         3.2845566911

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9730      1.00000
      2     -10.0192      1.00000
      3      -8.6113      1.00000
      4      -6.6568      1.00000
      5      -4.1477      1.00000
      6      -1.4687      1.00000
      7       1.8830      1.00000
      8       4.8007     -0.00000
      9       5.3786     -0.00000
     10       7.9399     -0.00000
     11       8.0674     -0.00000
     12      11.9188      0.00000
     13      12.2574      0.00000
     14      15.9712      0.00000
     15      16.1317      0.00000
     16      16.3451      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3624      1.00000
      2      -9.4071      1.00000
      3      -7.9959      1.00000
      4      -6.0351      1.00000
      5      -3.5115      1.00000
      6      -0.8503      1.00000
      7       2.5046      1.00000
      8       5.3288     -0.00000
      9       5.8892     -0.00000
     10       8.4048     -0.00000
     11       8.5269     -0.00000
     12      10.5454      0.00000
     13      11.1430      0.00000
     14      12.2923      0.00000
     15      12.4176      0.00000
     16      12.8892      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3624      1.00000
      2      -9.4071      1.00000
      3      -7.9959      1.00000
      4      -6.0351      1.00000
      5      -3.5115      1.00000
      6      -0.8503      1.00000
      7       2.5046      1.00000
      8       5.3288     -0.00000
      9       5.8892     -0.00000
     10       8.4048     -0.00000
     11       8.5269     -0.00000
     12      10.5453      0.00000
     13      11.1429      0.00000
     14      12.2935      0.00000
     15      12.4178      0.00000
     16      12.8911      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3624      1.00000
      2      -9.4071      1.00000
      3      -7.9959      1.00000
      4      -6.0351      1.00000
      5      -3.5115      1.00000
      6      -0.8502      1.00000
      7       2.5046      1.00000
      8       5.3288     -0.00000
      9       5.8892     -0.00000
     10       8.4048     -0.00000
     11       8.5269     -0.00000
     12      10.5454      0.00000
     13      11.1430      0.00000
     14      12.2924      0.00000
     15      12.4176      0.00000
     16      12.8893      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5292      1.00000
      2      -7.5693      1.00000
      3      -6.1481      1.00000
      4      -4.1725      1.00000
      5      -1.6287      1.00000
      6       0.9540      1.00000
      7       3.7947     -0.00094
      8       4.6704     -0.00000
      9       5.4440     -0.00000
     10       6.5608     -0.00000
     11       7.1120     -0.00000
     12       7.4657     -0.00000
     13       8.3877     -0.00000
     14       9.9078      0.00000
     15      10.1528      0.00000
     16      10.5329      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5292      1.00000
      2      -7.5693      1.00000
      3      -6.1481      1.00000
      4      -4.1726      1.00000
      5      -1.6287      1.00000
      6       0.9540      1.00000
      7       3.7947     -0.00094
      8       4.6704     -0.00000
      9       5.4440     -0.00000
     10       6.5608     -0.00000
     11       7.1120     -0.00000
     12       7.4657     -0.00000
     13       8.3877     -0.00000
     14       9.9080      0.00000
     15      10.1528      0.00000
     16      10.5336      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5292      1.00000
      2      -7.5693      1.00000
      3      -6.1481      1.00000
      4      -4.1725      1.00000
      5      -1.6287      1.00000
      6       0.9540      1.00000
      7       3.7947     -0.00094
      8       4.6704     -0.00000
      9       5.4440     -0.00000
     10       6.5608     -0.00000
     11       7.1120     -0.00000
     12       7.4657     -0.00000
     13       8.3877     -0.00000
     14       9.9078      0.00000
     15      10.1528      0.00000
     16      10.5328      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4634      1.00000
      2      -4.4976      1.00000
      3      -3.0735      1.00000
      4      -1.2203      1.00000
      5      -1.1275      1.00000
      6      -0.2487      1.00000
      7       1.0945      1.00000
      8       1.9933      1.00000
      9       3.3750      0.16204
     10       4.1092     -0.00000
     11       5.7452     -0.00000
     12       7.1392     -0.00000
     13       7.9996     -0.00000
     14       9.5317      0.00000
     15       9.9645      0.00000
     16      10.5174      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4634      1.00000
      2      -4.4976      1.00000
      3      -3.0736      1.00000
      4      -1.2203      1.00000
      5      -1.1275      1.00000
      6      -0.2487      1.00000
      7       1.0945      1.00000
      8       1.9933      1.00000
      9       3.3750      0.16216
     10       4.1091     -0.00000
     11       5.7452     -0.00000
     12       7.1392     -0.00000
     13       7.9995     -0.00000
     14       9.5317      0.00000
     15       9.9645      0.00000
     16      10.4945      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4634      1.00000
      2      -4.4976      1.00000
      3      -3.0735      1.00000
      4      -1.2203      1.00000
      5      -1.1275      1.00000
      6      -0.2487      1.00000
      7       1.0945      1.00000
      8       1.9933      1.00000
      9       3.3751      0.16197
     10       4.1092     -0.00000
     11       5.7452     -0.00000
     12       7.1392     -0.00000
     13       7.9996     -0.00000
     14       9.5314      0.00000
     15       9.9647      0.00000
     16      10.4660      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1408      1.00000
      2      -8.1827      1.00000
      3      -6.7648      1.00000
      4      -4.7935      1.00000
      5      -2.2502      1.00000
      6       0.3684      1.00000
      7       3.6456     -0.01445
      8       6.1986     -0.00000
      9       6.8346     -0.00000
     10       7.7632     -0.00000
     11       7.8917     -0.00000
     12       8.4774     -0.00000
     13       8.6583     -0.00000
     14       9.5281      0.00000
     15       9.7209      0.00000
     16       9.7823      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1408      1.00000
      2      -8.1827      1.00000
      3      -6.7648      1.00000
      4      -4.7935      1.00000
      5      -2.2502      1.00000
      6       0.3684      1.00000
      7       3.6456     -0.01445
      8       6.1986     -0.00000
      9       6.8346     -0.00000
     10       7.7632     -0.00000
     11       7.8917     -0.00000
     12       8.4774     -0.00000
     13       8.6584     -0.00000
     14       9.5213      0.00000
     15       9.7098      0.00000
     16       9.7745      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1408      1.00000
      2      -8.1827      1.00000
      3      -6.7648      1.00000
      4      -4.7935      1.00000
      5      -2.2502      1.00000
      6       0.3684      1.00000
      7       3.6456     -0.01445
      8       6.1986     -0.00000
      9       6.8346     -0.00000
     10       7.7632     -0.00000
     11       7.8917     -0.00000
     12       8.4774     -0.00000
     13       8.6584     -0.00000
     14       9.5233      0.00000
     15       9.7143      0.00000
     16       9.7854      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6936      1.00000
      2      -5.7301      1.00000
      3      -4.3025      1.00000
      4      -2.3278      1.00000
      5       0.1486      1.00000
      6       1.7486      1.00000
      7       2.5560      1.00000
      8       3.3077      0.41595
      9       4.3599     -0.00000
     10       5.5435     -0.00000
     11       6.0792     -0.00000
     12       6.3924     -0.00000
     13       7.0813     -0.00000
     14       8.1638     -0.00000
     15       8.5897     -0.00000
     16       8.9903      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6936      1.00000
      2      -5.7301      1.00000
      3      -4.3025      1.00000
      4      -2.3278      1.00000
      5       0.1486      1.00000
      6       1.7486      1.00000
      7       2.5560      1.00000
      8       3.3076      0.41644
      9       4.3599     -0.00000
     10       5.5435     -0.00000
     11       6.0792     -0.00000
     12       6.3925     -0.00000
     13       7.0814     -0.00000
     14       8.1598     -0.00000
     15       8.6101     -0.00000
     16       8.9946      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6936      1.00000
      2      -5.7300      1.00000
      3      -4.3025      1.00000
      4      -2.3278      1.00000
      5       0.1486      1.00000
      6       1.7486      1.00000
      7       2.5560      1.00000
      8       3.3077      0.41578
      9       4.3599     -0.00000
     10       5.5435     -0.00000
     11       6.0792     -0.00000
     12       6.3924     -0.00000
     13       7.0813     -0.00000
     14       8.1603     -0.00000
     15       8.6756     -0.00000
     16       8.9949      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6936      1.00000
      2      -5.7300      1.00000
      3      -4.3025      1.00000
      4      -2.3278      1.00000
      5       0.1486      1.00000
      6       1.7486      1.00000
      7       2.5560      1.00000
      8       3.3077      0.41596
      9       4.3599     -0.00000
     10       5.5435     -0.00000
     11       6.0792     -0.00000
     12       6.3924     -0.00000
     13       7.0813     -0.00000
     14       8.1574     -0.00000
     15       8.5938     -0.00000
     16       8.9929      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6936      1.00000
      2      -5.7301      1.00000
      3      -4.3025      1.00000
      4      -2.3278      1.00000
      5       0.1486      1.00000
      6       1.7486      1.00000
      7       2.5560      1.00000
      8       3.3077      0.41577
      9       4.3599     -0.00000
     10       5.5435     -0.00000
     11       6.0792     -0.00000
     12       6.3924     -0.00000
     13       7.0813     -0.00000
     14       8.1648     -0.00000
     15       8.5987     -0.00000
     16       9.0053      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6936      1.00000
      2      -5.7301      1.00000
      3      -4.3025      1.00000
      4      -2.3278      1.00000
      5       0.1486      1.00000
      6       1.7486      1.00000
      7       2.5560      1.00000
      8       3.3076      0.41645
      9       4.3599     -0.00000
     10       5.5435     -0.00000
     11       6.0792     -0.00000
     12       6.3924     -0.00000
     13       7.0813     -0.00000
     14       8.1651     -0.00000
     15       8.6067     -0.00000
     16       8.9911      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0307      1.00000
      2      -2.9898      1.00000
      3      -2.0760      1.00000
      4      -2.0426      1.00000
      5      -0.8981      1.00000
      6      -0.4679      1.00000
      7       1.1281      1.00000
      8       1.9232      1.00000
      9       3.8688     -0.00015
     10       4.0352     -0.00000
     11       5.2510     -0.00000
     12       6.1952     -0.00000
     13       6.4235     -0.00000
     14       6.9042     -0.00000
     15       7.8390     -0.00000
     16       9.1201      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0307      1.00000
      2      -2.9899      1.00000
      3      -2.0760      1.00000
      4      -2.0427      1.00000
      5      -0.8981      1.00000
      6      -0.4679      1.00000
      7       1.1281      1.00000
      8       1.9232      1.00000
      9       3.8688     -0.00015
     10       4.0352     -0.00000
     11       5.2510     -0.00000
     12       6.1952     -0.00000
     13       6.4235     -0.00000
     14       6.9043     -0.00000
     15       7.8390     -0.00000
     16       9.1345      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0306      1.00000
      2      -2.9898      1.00000
      3      -2.0760      1.00000
      4      -2.0426      1.00000
      5      -0.8981      1.00000
      6      -0.4679      1.00000
      7       1.1281      1.00000
      8       1.9233      1.00000
      9       3.8688     -0.00015
     10       4.0352     -0.00000
     11       5.2510     -0.00000
     12       6.1952     -0.00000
     13       6.4235     -0.00000
     14       6.9042     -0.00000
     15       7.8393     -0.00000
     16       9.2826      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6270      1.00000
      2      -2.6713      1.00000
      3      -1.2711      1.00000
      4       0.4936      1.00000
      5       0.6278      1.00000
      6       0.6656      1.00000
      7       1.4008      1.00000
      8       1.6119      1.00000
      9       2.7594      1.00063
     10       2.8733      1.00650
     11       4.2205     -0.00000
     12       4.9487     -0.00000
     13       5.6243     -0.00000
     14       5.8991     -0.00000
     15       7.5804     -0.00000
     16       7.6079     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6270      1.00000
      2      -2.6713      1.00000
      3      -1.2711      1.00000
      4       0.4936      1.00000
      5       0.6278      1.00000
      6       0.6656      1.00000
      7       1.4008      1.00000
      8       1.6119      1.00000
      9       2.7594      1.00063
     10       2.8733      1.00650
     11       4.2205     -0.00000
     12       4.9487     -0.00000
     13       5.6242     -0.00000
     14       5.8991     -0.00000
     15       7.5805     -0.00000
     16       7.6080     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6270      1.00000
      2      -2.6713      1.00000
      3      -1.2711      1.00000
      4       0.4936      1.00000
      5       0.6278      1.00000
      6       0.6656      1.00000
      7       1.4008      1.00000
      8       1.6119      1.00000
      9       2.7594      1.00063
     10       2.8733      1.00650
     11       4.2206     -0.00000
     12       4.9487     -0.00000
     13       5.6242     -0.00000
     14       5.8991     -0.00000
     15       7.5804     -0.00000
     16       7.6079     -0.00000
 Fermi energy:         3.2845566911

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9810      1.00000
      2     -10.0308      1.00000
      3      -8.6199      1.00000
      4      -6.6672      1.00000
      5      -4.1567      1.00000
      6      -1.4841      1.00000
      7       1.8756      1.00000
      8       4.7950     -0.00000
      9       5.3766     -0.00000
     10       7.9368     -0.00000
     11       8.0630     -0.00000
     12      11.9144      0.00000
     13      12.2540      0.00000
     14      15.9592      0.00000
     15      16.1266      0.00000
     16      16.3043      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3705      1.00000
      2      -9.4190      1.00000
      3      -8.0046      1.00000
      4      -6.0457      1.00000
      5      -3.5209      1.00000
      6      -0.8665      1.00000
      7       2.4968      1.00000
      8       5.3228     -0.00000
      9       5.8873     -0.00000
     10       8.4013     -0.00000
     11       8.5228     -0.00000
     12      10.5386      0.00000
     13      11.1324      0.00000
     14      12.2861      0.00000
     15      12.4128      0.00000
     16      12.8871      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3705      1.00000
      2      -9.4190      1.00000
      3      -8.0046      1.00000
      4      -6.0457      1.00000
      5      -3.5209      1.00000
      6      -0.8665      1.00000
      7       2.4968      1.00000
      8       5.3228     -0.00000
      9       5.8873     -0.00000
     10       8.4013     -0.00000
     11       8.5228     -0.00000
     12      10.5387      0.00000
     13      11.1324      0.00000
     14      12.2872      0.00000
     15      12.4127      0.00000
     16      12.8882      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3705      1.00000
      2      -9.4190      1.00000
      3      -8.0046      1.00000
      4      -6.0457      1.00000
      5      -3.5209      1.00000
      6      -0.8665      1.00000
      7       2.4968      1.00000
      8       5.3228     -0.00000
      9       5.8873     -0.00000
     10       8.4013     -0.00000
     11       8.5228     -0.00000
     12      10.5386      0.00000
     13      11.1324      0.00000
     14      12.2863      0.00000
     15      12.4126      0.00000
     16      12.8861      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5376      1.00000
      2      -7.5819      1.00000
      3      -6.1572      1.00000
      4      -4.1839      1.00000
      5      -1.6384      1.00000
      6       0.9375      1.00000
      7       3.7874     -0.00107
      8       4.6569     -0.00000
      9       5.4297     -0.00000
     10       6.5526     -0.00000
     11       7.1048     -0.00000
     12       7.4628     -0.00000
     13       8.3776     -0.00000
     14       9.9043      0.00000
     15      10.1465      0.00000
     16      10.5275      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5376      1.00000
      2      -7.5819      1.00000
      3      -6.1572      1.00000
      4      -4.1839      1.00000
      5      -1.6384      1.00000
      6       0.9376      1.00000
      7       3.7874     -0.00107
      8       4.6570     -0.00000
      9       5.4297     -0.00000
     10       6.5526     -0.00000
     11       7.1048     -0.00000
     12       7.4628     -0.00000
     13       8.3777     -0.00000
     14       9.9042      0.00000
     15      10.1466      0.00000
     16      10.5274      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5376      1.00000
      2      -7.5819      1.00000
      3      -6.1572      1.00000
      4      -4.1839      1.00000
      5      -1.6384      1.00000
      6       0.9375      1.00000
      7       3.7874     -0.00107
      8       4.6570     -0.00000
      9       5.4297     -0.00000
     10       6.5526     -0.00000
     11       7.1048     -0.00000
     12       7.4628     -0.00000
     13       8.3776     -0.00000
     14       9.9042      0.00000
     15      10.1465      0.00000
     16      10.5274      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4724      1.00000
      2      -4.5118      1.00000
      3      -3.0832      1.00000
      4      -1.2308      1.00000
      5      -1.1377      1.00000
      6      -0.2628      1.00000
      7       1.0866      1.00000
      8       1.9775      1.00000
      9       3.3612      0.19524
     10       4.0911     -0.00000
     11       5.7355     -0.00000
     12       7.1311     -0.00000
     13       7.9867     -0.00000
     14       9.5261      0.00000
     15       9.9626      0.00000
     16      10.2928      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4724      1.00000
      2      -4.5118      1.00000
      3      -3.0832      1.00000
      4      -1.2308      1.00000
      5      -1.1377      1.00000
      6      -0.2627      1.00000
      7       1.0866      1.00000
      8       1.9776      1.00000
      9       3.3613      0.19512
     10       4.0912     -0.00000
     11       5.7355     -0.00000
     12       7.1312     -0.00000
     13       7.9867     -0.00000
     14       9.5264      0.00000
     15       9.9621      0.00000
     16      10.4138      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4724      1.00000
      2      -4.5118      1.00000
      3      -3.0832      1.00000
      4      -1.2308      1.00000
      5      -1.1377      1.00000
      6      -0.2628      1.00000
      7       1.0866      1.00000
      8       1.9775      1.00000
      9       3.3612      0.19526
     10       4.0911     -0.00000
     11       5.7355     -0.00000
     12       7.1311     -0.00000
     13       7.9867     -0.00000
     14       9.5262      0.00000
     15       9.9622      0.00000
     16      10.4457      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1491      1.00000
      2      -8.1950      1.00000
      3      -6.7738      1.00000
      4      -4.8046      1.00000
      5      -2.2600      1.00000
      6       0.3513      1.00000
      7       3.6374     -0.01568
      8       6.1911     -0.00000
      9       6.8329     -0.00000
     10       7.7564     -0.00000
     11       7.8852     -0.00000
     12       8.4642     -0.00000
     13       8.6453     -0.00000
     14       9.5137      0.00000
     15       9.7001      0.00000
     16       9.7766      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1491      1.00000
      2      -8.1950      1.00000
      3      -6.7738      1.00000
      4      -4.8046      1.00000
      5      -2.2600      1.00000
      6       0.3513      1.00000
      7       3.6374     -0.01568
      8       6.1911     -0.00000
      9       6.8329     -0.00000
     10       7.7564     -0.00000
     11       7.8852     -0.00000
     12       8.4642     -0.00000
     13       8.6453     -0.00000
     14       9.5251      0.00000
     15       9.7233      0.00000
     16       9.7692      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1491      1.00000
      2      -8.1950      1.00000
      3      -6.7738      1.00000
      4      -4.8046      1.00000
      5      -2.2600      1.00000
      6       0.3513      1.00000
      7       3.6374     -0.01568
      8       6.1911     -0.00000
      9       6.8329     -0.00000
     10       7.7564     -0.00000
     11       7.8851     -0.00000
     12       8.4642     -0.00000
     13       8.6453     -0.00000
     14       9.5476      0.00000
     15       9.7444      0.00000
     16       9.7865      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7022      1.00000
      2      -5.7434      1.00000
      3      -4.3118      1.00000
      4      -2.3393      1.00000
      5       0.1398      1.00000
      6       1.7409      1.00000
      7       2.5451      1.00000
      8       3.2821      0.49842
      9       4.3499     -0.00000
     10       5.5358     -0.00000
     11       6.0679     -0.00000
     12       6.3812     -0.00000
     13       7.0704     -0.00000
     14       8.1538     -0.00000
     15       8.5991     -0.00000
     16       8.9880      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7022      1.00000
      2      -5.7433      1.00000
      3      -4.3118      1.00000
      4      -2.3393      1.00000
      5       0.1398      1.00000
      6       1.7409      1.00000
      7       2.5451      1.00000
      8       3.2822      0.49777
      9       4.3499     -0.00000
     10       5.5358     -0.00000
     11       6.0679     -0.00000
     12       6.3811     -0.00000
     13       7.0704     -0.00000
     14       8.1528     -0.00000
     15       8.6502     -0.00000
     16       8.9876      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7022      1.00000
      2      -5.7434      1.00000
      3      -4.3118      1.00000
      4      -2.3393      1.00000
      5       0.1398      1.00000
      6       1.7409      1.00000
      7       2.5451      1.00000
      8       3.2821      0.49832
      9       4.3499     -0.00000
     10       5.5358     -0.00000
     11       6.0679     -0.00000
     12       6.3811     -0.00000
     13       7.0704     -0.00000
     14       8.1495     -0.00000
     15       8.6287     -0.00000
     16       8.9890      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7022      1.00000
      2      -5.7434      1.00000
      3      -4.3119      1.00000
      4      -2.3393      1.00000
      5       0.1398      1.00000
      6       1.7409      1.00000
      7       2.5451      1.00000
      8       3.2821      0.49843
      9       4.3499     -0.00000
     10       5.5358     -0.00000
     11       6.0679     -0.00000
     12       6.3811     -0.00000
     13       7.0704     -0.00000
     14       8.1527     -0.00000
     15       8.6633     -0.00000
     16       8.9901      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7022      1.00000
      2      -5.7434      1.00000
      3      -4.3118      1.00000
      4      -2.3393      1.00000
      5       0.1398      1.00000
      6       1.7409      1.00000
      7       2.5451      1.00000
      8       3.2821      0.49829
      9       4.3499     -0.00000
     10       5.5358     -0.00000
     11       6.0679     -0.00000
     12       6.3812     -0.00000
     13       7.0704     -0.00000
     14       8.1500     -0.00000
     15       8.5973     -0.00000
     16       8.9886      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7022      1.00000
      2      -5.7434      1.00000
      3      -4.3118      1.00000
      4      -2.3393      1.00000
      5       0.1398      1.00000
      6       1.7409      1.00000
      7       2.5451      1.00000
      8       3.2822      0.49776
      9       4.3499     -0.00000
     10       5.5358     -0.00000
     11       6.0679     -0.00000
     12       6.3811     -0.00000
     13       7.0705     -0.00000
     14       8.1546     -0.00000
     15       8.6002     -0.00000
     16       8.9882      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0399      1.00000
      2      -2.9987      1.00000
      3      -2.0897      1.00000
      4      -2.0583      1.00000
      5      -0.9072      1.00000
      6      -0.4775      1.00000
      7       1.1205      1.00000
      8       1.9061      1.00000
      9       3.8590     -0.00018
     10       4.0259     -0.00000
     11       5.2431     -0.00000
     12       6.1841     -0.00000
     13       6.4070     -0.00000
     14       6.8864     -0.00000
     15       7.8313     -0.00000
     16       9.1135      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0399      1.00000
      2      -2.9987      1.00000
      3      -2.0897      1.00000
      4      -2.0583      1.00000
      5      -0.9072      1.00000
      6      -0.4775      1.00000
      7       1.1205      1.00000
      8       1.9062      1.00000
      9       3.8590     -0.00018
     10       4.0259     -0.00000
     11       5.2431     -0.00000
     12       6.1842     -0.00000
     13       6.4070     -0.00000
     14       6.8864     -0.00000
     15       7.8313     -0.00000
     16       9.1123      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0399      1.00000
      2      -2.9987      1.00000
      3      -2.0897      1.00000
      4      -2.0583      1.00000
      5      -0.9072      1.00000
      6      -0.4775      1.00000
      7       1.1205      1.00000
      8       1.9061      1.00000
      9       3.8590     -0.00018
     10       4.0259     -0.00000
     11       5.2431     -0.00000
     12       6.1841     -0.00000
     13       6.4070     -0.00000
     14       6.8864     -0.00000
     15       7.8313     -0.00000
     16       9.1161      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6358      1.00000
      2      -2.6851      1.00000
      3      -1.2803      1.00000
      4       0.4832      1.00000
      5       0.6200      1.00000
      6       0.6568      1.00000
      7       1.3900      1.00000
      8       1.5987      1.00000
      9       2.7518      1.00055
     10       2.8639      1.00574
     11       4.2063     -0.00000
     12       4.9385     -0.00000
     13       5.6113     -0.00000
     14       5.8819     -0.00000
     15       7.5708     -0.00000
     16       7.5990     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6358      1.00000
      2      -2.6851      1.00000
      3      -1.2803      1.00000
      4       0.4832      1.00000
      5       0.6200      1.00000
      6       0.6568      1.00000
      7       1.3900      1.00000
      8       1.5987      1.00000
      9       2.7518      1.00055
     10       2.8639      1.00574
     11       4.2063     -0.00000
     12       4.9385     -0.00000
     13       5.6113     -0.00000
     14       5.8819     -0.00000
     15       7.5708     -0.00000
     16       7.5991     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6358      1.00000
      2      -2.6851      1.00000
      3      -1.2803      1.00000
      4       0.4832      1.00000
      5       0.6200      1.00000
      6       0.6568      1.00000
      7       1.3900      1.00000
      8       1.5987      1.00000
      9       2.7518      1.00055
     10       2.8639      1.00574
     11       4.2062     -0.00000
     12       4.9385     -0.00000
     13       5.6113     -0.00000
     14       5.8819     -0.00000
     15       7.5708     -0.00000
     16       7.5990     -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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.763  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 13.763  23.487  -0.000  -0.005   0.000  -0.000  -0.015   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.765   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763  -0.000  -0.003   0.000   0.000  -0.009   0.000
 13.763  23.487   0.000  -0.005   0.000   0.000  -0.015   0.000
 -0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.009  -0.015  -0.000   5.469  -0.000  -0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
115.602 -61.748  -0.000   0.081   0.000   0.000  -0.051  -0.000
-61.748  32.982   0.000  -0.052  -0.000  -0.000   0.028   0.000
 -0.000   0.000   2.133   0.000  -0.000  -0.330  -0.000  -0.000
  0.081  -0.052   0.000   1.650   0.000  -0.000  -0.254  -0.000
  0.000  -0.000  -0.000   0.000   2.133   0.000  -0.000  -0.330
  0.000  -0.000  -0.330  -0.000   0.000   0.051   0.000  -0.000
 -0.051   0.028  -0.000  -0.254  -0.000   0.000   0.039   0.000
 -0.000   0.000  -0.000  -0.000  -0.330  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.192   0.102  -0.000   0.030   0.000   0.000  -0.004  -0.000
  0.102  -0.054   0.000  -0.016  -0.000  -0.000   0.002   0.000
 -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000
  0.030  -0.016   0.000  -0.003   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.002   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.5799: real time     44.8920
    FORNL :  cpu time      0.3938: real time      0.3987
    FORCOR:  cpu time      1.9619: real time      1.9724
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.411E-05 -.108E-04 0.186E+03   0.436E-13 0.276E-13 -.184E+03   0.394E-05 0.142E-04 -.150E+01
   0.108E-04 -.247E-04 0.930E+02   -.288E-14 0.238E-14 -.936E+02   -.979E-05 0.234E-04 0.597E+00
   0.155E-06 0.637E-05 0.224E+01   -.156E-12 -.883E-13 -.208E+01   -.489E-06 -.785E-05 -.360E+00
   -.141E-04 0.209E-04 -.922E+02   0.161E-12 0.910E-13 0.928E+02   0.996E-05 -.144E-04 -.615E+00
   0.269E-05 -.337E-05 -.189E+03   -.553E-13 -.295E-13 0.187E+03   -.381E-05 0.132E-05 0.189E+01
 -----------------------------------------------------------------------------------------------
   -.324E-05 -.114E-04 -.449E-03   -.971E-14 0.313E-14 0.000E+00   -.195E-06 0.166E-04 0.920E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000002      0.189745
      0.00000      0.00000      2.33311         0.000002     -0.000003      0.029880
      1.42873      0.82488      4.66621         0.000000     -0.000003     -0.198401
      2.85746      1.64976      6.93694        -0.000003      0.000006     -0.035915
      0.00000      0.00000      9.20710         0.000000     -0.000003      0.014691
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000006      0.009065


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92528145 eV

  energy  without entropy=      -13.91037567  energy(sigma->0) =      -13.92031286
 
 d Force = 0.5295373E-03[ 0.137E-03, 0.922E-03]  d Energy = 0.6390013E-03-0.109E-03
 d Force =-0.4170802E+01[-0.418E+01,-0.416E+01]  d Ewald  =-0.4170803E+01 0.804E-06


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


    POTLOK:  cpu time      1.9673: real time      1.9776


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.726E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.6587
 eigenvalue spectrum of G is 10.6587


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


    WAVPRE:  cpu time      0.0060: real time      0.0618
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0288: real time      0.0290
    POTLOK:  cpu time      1.9661: real time      1.9774
    EDDIAG:  cpu time     64.0920: real time     64.6190
    CHARGE:  cpu time      0.1294: real time      0.1306
 writing wavefunctions
     LOOP+:  cpu time   1176.0292: real time   1185.8194


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


    POTLOK:  cpu time      0.7221: real time      0.7278
    SETDIJ:  cpu time      1.2413: real time      1.2467
    TRIAL :  cpu time     64.3312: real time     64.8635
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     66.4296: real time     66.9751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4267697E-04  (-0.6079830E-04)
 number of electron      15.0000000 magnetization      -0.0321855
 augmentation part        0.0007458 magnetization      -0.0000069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10229916
  -exchange      EXHF   =        33.53960428
  -V(xc)+E(xc)   XCENC  =       -83.47072305
  PAW double counting   =    100554.44376477  -100453.49741632
  entropy T*S    EENTRO =        -0.01493569
  eigenvalues    EBANDS =       -35.34375417
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92523111 eV

  energy without entropy =      -13.91029542  energy(sigma->0) =      -13.92025254
  exchange ACFDT corr.  =        -0.01746306  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7286
    SETDIJ:  cpu time      1.2429: real time      1.2480
    TRIAL :  cpu time     64.2852: real time     64.8135
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     66.3835: real time     66.9240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5432146E-04  (-0.6246076E-04)
 number of electron      15.0000000 magnetization      -0.0333678
 augmentation part        0.0007452 magnetization      -0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10708495
  -exchange      EXHF   =        33.53971509
  -V(xc)+E(xc)   XCENC  =       -83.47070820
  PAW double counting   =    100555.80389071  -100454.85754800
  entropy T*S    EENTRO =        -0.01492909
  eigenvalues    EBANDS =       -35.33914489
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92528543 eV

  energy without entropy =      -13.91035634  energy(sigma->0) =      -13.92030907
  exchange ACFDT corr.  =        -0.01746198  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7282
    SETDIJ:  cpu time      1.2401: real time      1.2454
    TRIAL :  cpu time     64.5605: real time     65.0902
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     66.6552: real time     67.1973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5349283E-04  (-0.4349589E-04)
 number of electron      15.0000000 magnetization      -0.0348008
 augmentation part        0.0007446 magnetization      -0.0000062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10758482
  -exchange      EXHF   =        33.53984959
  -V(xc)+E(xc)   XCENC  =       -83.47069340
  PAW double counting   =    100557.27655563  -100456.33022103
  entropy T*S    EENTRO =        -0.01491782
  eigenvalues    EBANDS =       -35.33884630
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92533892 eV

  energy without entropy =      -13.91042110  energy(sigma->0) =      -13.92036632
  exchange ACFDT corr.  =        -0.01745683  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2417: real time      1.2473
    TRIAL :  cpu time     64.1499: real time     64.6722
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     66.2461: real time     66.7809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3705350E-04  (-0.2837993E-04)
 number of electron      15.0000000 magnetization      -0.0364031
 augmentation part        0.0007446 magnetization      -0.0000061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10379550
  -exchange      EXHF   =        33.53997697
  -V(xc)+E(xc)   XCENC  =       -83.47067891
  PAW double counting   =    100558.82000820  -100457.87368509
  entropy T*S    EENTRO =        -0.01490243
  eigenvalues    EBANDS =       -35.34281431
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92537598 eV

  energy without entropy =      -13.91047354  energy(sigma->0) =      -13.92040850
  exchange ACFDT corr.  =        -0.01744638  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7284
    SETDIJ:  cpu time      1.2428: real time      1.2480
    TRIAL :  cpu time     64.1963: real time     64.7200
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     66.2944: real time     66.8301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2491321E-04  (-0.2022412E-04)
 number of electron      15.0000000 magnetization      -0.0381348
 augmentation part        0.0007453 magnetization      -0.0000063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10161746
  -exchange      EXHF   =        33.54009748
  -V(xc)+E(xc)   XCENC  =       -83.47066020
  PAW double counting   =    100560.75919063  -100459.81286127
  entropy T*S    EENTRO =        -0.01488314
  eigenvalues    EBANDS =       -35.34517814
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92540089 eV

  energy without entropy =      -13.91051775  energy(sigma->0) =      -13.92043984
  exchange ACFDT corr.  =        -0.01743105  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2422: real time      1.2471
    TRIAL :  cpu time     64.3284: real time     64.8483
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     66.4252: real time     66.9571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1851922E-04  (-0.1643759E-04)
 number of electron      15.0000000 magnetization      -0.0399770
 augmentation part        0.0007466 magnetization      -0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10378511
  -exchange      EXHF   =        33.54021082
  -V(xc)+E(xc)   XCENC  =       -83.47063575
  PAW double counting   =    100563.19824299  -100462.25191686
  entropy T*S    EENTRO =        -0.01486020
  eigenvalues    EBANDS =       -35.34318287
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92541941 eV

  energy without entropy =      -13.91055921  energy(sigma->0) =      -13.92046601
  exchange ACFDT corr.  =        -0.01741154  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2418: real time      1.2470
    TRIAL :  cpu time     64.6711: real time     65.2023
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     66.7676: real time     67.3110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1562631E-04  (-0.1489021E-04)
 number of electron      15.0000000 magnetization      -0.0419213
 augmentation part        0.0007481 magnetization      -0.0000068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10770015
  -exchange      EXHF   =        33.54030809
  -V(xc)+E(xc)   XCENC  =       -83.47061207
  PAW double counting   =    100565.98405044  -100465.03772578
  entropy T*S    EENTRO =        -0.01483386
  eigenvalues    EBANDS =       -35.33942587
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92543504 eV

  energy without entropy =      -13.91060118  energy(sigma->0) =      -13.92049042
  exchange ACFDT corr.  =        -0.01738836  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7281
    SETDIJ:  cpu time      1.2421: real time      1.2476
    TRIAL :  cpu time     64.1417: real time     64.6707
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     66.2385: real time     66.7799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1455427E-04  (-0.1452945E-04)
 number of electron      15.0000000 magnetization      -0.0439642
 augmentation part        0.0007498 magnetization      -0.0000071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10997948
  -exchange      EXHF   =        33.54038302
  -V(xc)+E(xc)   XCENC  =       -83.47059531
  PAW double counting   =    100568.94009693  -100467.99376966
  entropy T*S    EENTRO =        -0.01480405
  eigenvalues    EBANDS =       -35.33728174
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92544959 eV

  energy without entropy =      -13.91064554  energy(sigma->0) =      -13.92051491
  exchange ACFDT corr.  =        -0.01736181  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7282
    SETDIJ:  cpu time      1.2443: real time      1.2495
    TRIAL :  cpu time     64.5508: real time     65.0812
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.6495: real time     67.1923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1442390E-04  (-0.1474297E-04)
 number of electron      15.0000000 magnetization      -0.0461062
 augmentation part        0.0007513 magnetization      -0.0000076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.11007246
  -exchange      EXHF   =        33.54043970
  -V(xc)+E(xc)   XCENC  =       -83.47058584
  PAW double counting   =    100571.82136558  -100470.87504750
  entropy T*S    EENTRO =        -0.01477054
  eigenvalues    EBANDS =       -35.33728993
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92546401 eV

  energy without entropy =      -13.91069347  energy(sigma->0) =      -13.92054050
  exchange ACFDT corr.  =        -0.01733186  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7292
    SETDIJ:  cpu time      1.2433: real time      1.2485
    TRIAL :  cpu time     64.2774: real time     64.8075
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1300: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     66.3761: real time     66.9185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1477863E-04  (-0.1534123E-04)
 number of electron      15.0000000 magnetization      -0.0483490
 augmentation part        0.0007527 magnetization      -0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10941741
  -exchange      EXHF   =        33.54048844
  -V(xc)+E(xc)   XCENC  =       -83.47058125
  PAW double counting   =    100574.47981641  -100473.53350793
  entropy T*S    EENTRO =        -0.01473313
  eigenvalues    EBANDS =       -35.33803700
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92547879 eV

  energy without entropy =      -13.91074566  energy(sigma->0) =      -13.92056775
  exchange ACFDT corr.  =        -0.01729830  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7283
    SETDIJ:  cpu time      1.2423: real time      1.2478
    TRIAL :  cpu time     64.3601: real time     64.8870
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     66.4575: real time     66.9968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1547637E-04  (-0.1623014E-04)
 number of electron      15.0000000 magnetization      -0.0506956
 augmentation part        0.0007541 magnetization      -0.0000089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10912798
  -exchange      EXHF   =        33.54053800
  -V(xc)+E(xc)   XCENC  =       -83.47057710
  PAW double counting   =    100577.02905408  -100476.08274829
  entropy T*S    EENTRO =        -0.01469154
  eigenvalues    EBANDS =       -35.33843035
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92549427 eV

  energy without entropy =      -13.91080273  energy(sigma->0) =      -13.92059709
  exchange ACFDT corr.  =        -0.01726085  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2418: real time      1.2470
    TRIAL :  cpu time     64.2861: real time     64.8129
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     66.3829: real time     66.9218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1644160E-04  (-0.1735463E-04)
 number of electron      15.0000000 magnetization      -0.0531488
 augmentation part        0.0007554 magnetization      -0.0000095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10922921
  -exchange      EXHF   =        33.54059252
  -V(xc)+E(xc)   XCENC  =       -83.47057264
  PAW double counting   =    100579.44947832  -100478.50316855
  entropy T*S    EENTRO =        -0.01464542
  eigenvalues    EBANDS =       -35.33845012
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92551071 eV

  energy without entropy =      -13.91086529  energy(sigma->0) =      -13.92062891
  exchange ACFDT corr.  =        -0.01721917  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7287
    SETDIJ:  cpu time      1.2429: real time      1.2480
    TRIAL :  cpu time     64.1766: real time     64.7065
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     66.2742: real time     66.8166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1762593E-04  (-0.1868908E-04)
 number of electron      15.0000000 magnetization      -0.0557123
 augmentation part        0.0007565 magnetization      -0.0000101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10931359
  -exchange      EXHF   =        33.54065304
  -V(xc)+E(xc)   XCENC  =       -83.47056692
  PAW double counting   =    100581.74689079  -100480.80058106
  entropy T*S    EENTRO =        -0.01459442
  eigenvalues    EBANDS =       -35.33849568
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92552834 eV

  energy without entropy =      -13.91093392  energy(sigma->0) =      -13.92066353
  exchange ACFDT corr.  =        -0.01717290  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2424: real time      1.2479
    TRIAL :  cpu time     64.2050: real time     64.7366
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.3021: real time     66.8461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1901093E-04  (-0.2021979E-04)
 number of electron      15.0000000 magnetization      -0.0583895
 augmentation part        0.0007575 magnetization      -0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10925201
  -exchange      EXHF   =        33.54071966
  -V(xc)+E(xc)   XCENC  =       -83.47056038
  PAW double counting   =    100583.86711518  -100482.92081321
  entropy T*S    EENTRO =        -0.01453822
  eigenvalues    EBANDS =       -35.33869268
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92554735 eV

  energy without entropy =      -13.91100913  energy(sigma->0) =      -13.92070127
  exchange ACFDT corr.  =        -0.01712169  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2404: real time      1.2458
    TRIAL :  cpu time     64.5781: real time     65.1098
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     66.6733: real time     67.2173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2058718E-04  (-0.2194533E-04)
 number of electron      15.0000000 magnetization      -0.0611836
 augmentation part        0.0007581 magnetization      -0.0000107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10918320
  -exchange      EXHF   =        33.54079273
  -V(xc)+E(xc)   XCENC  =       -83.47055376
  PAW double counting   =    100585.68889805  -100484.74259719
  entropy T*S    EENTRO =        -0.01447642
  eigenvalues    EBANDS =       -35.33891684
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92556793 eV

  energy without entropy =      -13.91109151  energy(sigma->0) =      -13.92074246
  exchange ACFDT corr.  =        -0.01706522  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7281
    SETDIJ:  cpu time      1.2445: real time      1.2497
    TRIAL :  cpu time     64.4751: real time     65.0039
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1298: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     66.5737: real time     67.1149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2235560E-04  (-0.2385463E-04)
 number of electron      15.0000000 magnetization      -0.0640977
 augmentation part        0.0007585 magnetization      -0.0000108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10921901
  -exchange      EXHF   =        33.54087283
  -V(xc)+E(xc)   XCENC  =       -83.47054574
  PAW double counting   =    100587.13873869  -100486.19242996
  entropy T*S    EENTRO =        -0.01440859
  eigenvalues    EBANDS =       -35.33906118
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92559029 eV

  energy without entropy =      -13.91118170  energy(sigma->0) =      -13.92078743
  exchange ACFDT corr.  =        -0.01700312  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7285
    SETDIJ:  cpu time      1.2431: real time      1.2483
    TRIAL :  cpu time     64.6331: real time     65.1644
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1299: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.7308: real time     67.2744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2430730E-04  (-0.2595807E-04)
 number of electron      15.0000000 magnetization      -0.0671353
 augmentation part        0.0007590 magnetization      -0.0000109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10932770
  -exchange      EXHF   =        33.54096074
  -V(xc)+E(xc)   XCENC  =       -83.47053682
  PAW double counting   =    100588.36395382  -100487.41763490
  entropy T*S    EENTRO =        -0.01433423
  eigenvalues    EBANDS =       -35.33915164
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92561460 eV

  energy without entropy =      -13.91128036  energy(sigma->0) =      -13.92083652
  exchange ACFDT corr.  =        -0.01693494  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7284
    SETDIJ:  cpu time      1.2432: real time      1.2487
    TRIAL :  cpu time     64.3271: real time     64.8587
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1310: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time     66.4259: real time     66.9700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2644728E-04  (-0.2824577E-04)
 number of electron      15.0000000 magnetization      -0.0702995
 augmentation part        0.0007592 magnetization      -0.0000111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10942470
  -exchange      EXHF   =        33.54105759
  -V(xc)+E(xc)   XCENC  =       -83.47052697
  PAW double counting   =    100589.61451011  -100488.66820049
  entropy T*S    EENTRO =        -0.01425285
  eigenvalues    EBANDS =       -35.33925285
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92564104 eV

  energy without entropy =      -13.91138819  energy(sigma->0) =      -13.92089009
  exchange ACFDT corr.  =        -0.01686023  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7282
    SETDIJ:  cpu time      1.2435: real time      1.2486
    TRIAL :  cpu time     64.2456: real time     64.7781
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1307: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     66.3443: real time     66.8889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2877264E-04  (-0.3072929E-04)
 number of electron      15.0000000 magnetization      -0.0735934
 augmentation part        0.0007593 magnetization      -0.0000111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10951752
  -exchange      EXHF   =        33.54116467
  -V(xc)+E(xc)   XCENC  =       -83.47051744
  PAW double counting   =    100590.65212673  -100489.70581293
  entropy T*S    EENTRO =        -0.01416390
  eigenvalues    EBANDS =       -35.33939097
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92566982 eV

  energy without entropy =      -13.91150591  energy(sigma->0) =      -13.92094852
  exchange ACFDT corr.  =        -0.01677851  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7282
    SETDIJ:  cpu time      1.2470: real time      1.2522
    TRIAL :  cpu time     64.2213: real time     64.7509
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.3225: real time     66.8646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3129466E-04  (-0.3341125E-04)
 number of electron      15.0000000 magnetization      -0.0770200
 augmentation part        0.0007591 magnetization      -0.0000108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10966077
  -exchange      EXHF   =        33.54128308
  -V(xc)+E(xc)   XCENC  =       -83.47050694
  PAW double counting   =    100591.34933700  -100490.40302443
  entropy T*S    EENTRO =        -0.01406680
  eigenvalues    EBANDS =       -35.33949564
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92570111 eV

  energy without entropy =      -13.91163431  energy(sigma->0) =      -13.92101218
  exchange ACFDT corr.  =        -0.01668924  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7285
    SETDIJ:  cpu time      1.2440: real time      1.2495
    TRIAL :  cpu time     64.3329: real time     64.8624
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1307: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time     66.4324: real time     66.9742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3401969E-04  (-0.3630514E-04)
 number of electron      15.0000000 magnetization      -0.0805824
 augmentation part        0.0007588 magnetization      -0.0000104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10987404
  -exchange      EXHF   =        33.54141377
  -V(xc)+E(xc)   XCENC  =       -83.47049417
  PAW double counting   =    100591.62095103  -100490.67463819
  entropy T*S    EENTRO =        -0.01396092
  eigenvalues    EBANDS =       -35.33955722
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92573513 eV

  energy without entropy =      -13.91177421  energy(sigma->0) =      -13.92108149
  exchange ACFDT corr.  =        -0.01659189  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7286
    SETDIJ:  cpu time      1.2444: real time      1.2498
    TRIAL :  cpu time     64.3092: real time     64.8351
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     66.4091: real time     66.9473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3694740E-04  (-0.3940413E-04)
 number of electron      15.0000000 magnetization      -0.0842833
 augmentation part        0.0007587 magnetization      -0.0000101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.11012541
  -exchange      EXHF   =        33.54155784
  -V(xc)+E(xc)   XCENC  =       -83.47048070
  PAW double counting   =    100591.69414662  -100490.74782958
  entropy T*S    EENTRO =        -0.01384560
  eigenvalues    EBANDS =       -35.33961042
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92577208 eV

  energy without entropy =      -13.91192648  energy(sigma->0) =      -13.92115688
  exchange ACFDT corr.  =        -0.01648586  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7281
    SETDIJ:  cpu time      1.2420: real time      1.2471
    TRIAL :  cpu time     64.2503: real time     64.7764
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1304: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     66.3470: real time     66.8853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4008049E-04  (-0.4271874E-04)
 number of electron      15.0000000 magnetization      -0.0881254
 augmentation part        0.0007587 magnetization      -0.0000100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.11039494
  -exchange      EXHF   =        33.54171588
  -V(xc)+E(xc)   XCENC  =       -83.47046621
  PAW double counting   =    100591.83553987  -100490.88921484
  entropy T*S    EENTRO =        -0.01372014
  eigenvalues    EBANDS =       -35.33967682
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92581216 eV

  energy without entropy =      -13.91209202  energy(sigma->0) =      -13.92123878
  exchange ACFDT corr.  =        -0.01637052  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7281
    SETDIJ:  cpu time      1.2450: real time      1.2505
    TRIAL :  cpu time     64.4110: real time     64.9372
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     66.5110: real time     67.0497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4341821E-04  (-0.4626130E-04)
 number of electron      15.0000000 magnetization      -0.0921107
 augmentation part        0.0007589 magnetization      -0.0000101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.11070480
  -exchange      EXHF   =        33.54188929
  -V(xc)+E(xc)   XCENC  =       -83.47044967
  PAW double counting   =    100592.32286850  -100491.37654117
  entropy T*S    EENTRO =        -0.01358381
  eigenvalues    EBANDS =       -35.33972809
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92585558 eV

  energy without entropy =      -13.91227177  energy(sigma->0) =      -13.92132764
  exchange ACFDT corr.  =        -0.01624524  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2443: real time      1.2495
    TRIAL :  cpu time     64.3699: real time     64.8932
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1295: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     66.4685: real time     67.0040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4692610E-04  (-0.5023552E-04)
 number of electron      15.0000000 magnetization      -0.0962406
 augmentation part        0.0007587 magnetization      -0.0000097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.11105654
  -exchange      EXHF   =        33.54207714
  -V(xc)+E(xc)   XCENC  =       -83.47043302
  PAW double counting   =    100593.11069844  -100492.16437453
  entropy T*S    EENTRO =        -0.01343585
  eigenvalues    EBANDS =       -35.33976069
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92590250 eV

  energy without entropy =      -13.91246665  energy(sigma->0) =      -13.92142389
  exchange ACFDT corr.  =        -0.01610932  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2432: real time      1.2484
    TRIAL :  cpu time     64.3367: real time     64.8632
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     66.4350: real time     66.9736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5041108E-04  (-0.5612948E-04)
 number of electron      15.0000000 magnetization      -0.1005154
 augmentation part        0.0007593 magnetization      -0.0000100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.11144762
  -exchange      EXHF   =        33.54228561
  -V(xc)+E(xc)   XCENC  =       -83.47041497
  PAW double counting   =    100593.65854132  -100492.71222059
  entropy T*S    EENTRO =        -0.01327551
  eigenvalues    EBANDS =       -35.33979132
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92595292 eV

  energy without entropy =      -13.91267740  energy(sigma->0) =      -13.92152774
  exchange ACFDT corr.  =        -0.01596207  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7281
    SETDIJ:  cpu time      1.2415: real time      1.2466
    TRIAL :  cpu time     64.5234: real time     65.0505
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.6195: real time     67.1586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5264849E-04  (-0.7285222E-04)
 number of electron      15.0000000 magnetization      -0.1049350
 augmentation part        0.0007575 magnetization      -0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.11183876
  -exchange      EXHF   =        33.54250154
  -V(xc)+E(xc)   XCENC  =       -83.47039522
  PAW double counting   =    100594.15042018  -100493.20410343
  entropy T*S    EENTRO =        -0.01310201
  eigenvalues    EBANDS =       -35.33984485
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92600556 eV

  energy without entropy =      -13.91290355  energy(sigma->0) =      -13.92163823
  exchange ACFDT corr.  =        -0.01580282  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7285
    SETDIJ:  cpu time      1.2443: real time      1.2495
    TRIAL :  cpu time     64.6006: real time     65.1287
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     66.7003: real time     67.2403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4825424E-04  (-0.1402557E-03)
 number of electron      15.0000000 magnetization      -0.1094978
 augmentation part        0.0007601 magnetization      -0.0000101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.11216231
  -exchange      EXHF   =        33.54275572
  -V(xc)+E(xc)   XCENC  =       -83.47037424
  PAW double counting   =    100593.92978547  -100492.98348448
  entropy T*S    EENTRO =        -0.01291461
  eigenvalues    EBANDS =       -35.34000247
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92605382 eV

  energy without entropy =      -13.91313921  energy(sigma->0) =      -13.92174895
  exchange ACFDT corr.  =        -0.01563087  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7294
    SETDIJ:  cpu time      1.2424: real time      1.2475
    TRIAL :  cpu time     64.1395: real time     64.6688
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1307: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time     66.2383: real time     66.7796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1779565E-04  (-0.3934236E-03)
 number of electron      15.0000000 magnetization      -0.1142013
 augmentation part        0.0007549 magnetization      -0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.11227236
  -exchange      EXHF   =        33.54298027
  -V(xc)+E(xc)   XCENC  =       -83.47035103
  PAW double counting   =    100594.41517696  -100493.46888063
  entropy T*S    EENTRO =        -0.01271254
  eigenvalues    EBANDS =       -35.34034071
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92607161 eV

  energy without entropy =      -13.91335907  energy(sigma->0) =      -13.92183410
  exchange ACFDT corr.  =        -0.01544554  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7283
    SETDIJ:  cpu time      1.2444: real time      1.2496
    TRIAL :  cpu time     64.1243: real time     64.6536
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     66.2230: real time     66.7649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7793079E-04  (-0.1117476E-02)
 number of electron      15.0000000 magnetization      -0.1190405
 augmentation part        0.0007600 magnetization      -0.0000100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.11081888
  -exchange      EXHF   =        33.54325643
  -V(xc)+E(xc)   XCENC  =       -83.47034040
  PAW double counting   =    100593.07682172  -100492.13055574
  entropy T*S    EENTRO =        -0.01249529
  eigenvalues    EBANDS =       -35.34217476
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92599368 eV

  energy without entropy =      -13.91349839  energy(sigma->0) =      -13.92182859
  exchange ACFDT corr.  =        -0.01524627  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7281
    SETDIJ:  cpu time      1.2415: real time      1.2470
    TRIAL :  cpu time     64.2658: real time     64.7929
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     66.3623: real time     66.9018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2545929E-03  (-0.2530273E-02)
 number of electron      15.0000000 magnetization      -0.1240096
 augmentation part        0.0007499 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10977490
  -exchange      EXHF   =        33.54347217
  -V(xc)+E(xc)   XCENC  =       -83.47030812
  PAW double counting   =    100591.25327175  -100490.30699888
  entropy T*S    EENTRO =        -0.01226208
  eigenvalues    EBANDS =       -35.34343632
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92573909 eV

  energy without entropy =      -13.91347701  energy(sigma->0) =      -13.92165173
  exchange ACFDT corr.  =        -0.01503255  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2475: real time      1.2527
    TRIAL :  cpu time     64.4366: real time     64.9649
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     66.5387: real time     67.0795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3787271E-03  (-0.4236718E-02)
 number of electron      15.0000000 magnetization      -0.1290974
 augmentation part        0.0007540 magnetization      -0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10501332
  -exchange      EXHF   =        33.54363982
  -V(xc)+E(xc)   XCENC  =       -83.47034892
  PAW double counting   =    100587.07977628  -100486.13352211
  entropy T*S    EENTRO =        -0.01201305
  eigenvalues    EBANDS =       -35.34816053
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92536036 eV

  energy without entropy =      -13.91334732  energy(sigma->0) =      -13.92135601
  exchange ACFDT corr.  =        -0.01480376  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2447: real time      1.2498
    TRIAL :  cpu time     64.2192: real time     64.7483
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     66.3191: real time     66.8601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3318112E-03  (-0.5793387E-02)
 number of electron      15.0000000 magnetization      -0.1343013
 augmentation part        0.0007413 magnetization       0.0000092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10895871
  -exchange      EXHF   =        33.54409865
  -V(xc)+E(xc)   XCENC  =       -83.47022699
  PAW double counting   =    100577.57611245  -100476.62985525
  entropy T*S    EENTRO =        -0.01174648
  eigenvalues    EBANDS =       -35.34471614
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92502855 eV

  energy without entropy =      -13.91328207  energy(sigma->0) =      -13.92111306
  exchange ACFDT corr.  =        -0.01456055  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7278
    SETDIJ:  cpu time      1.2479: real time      1.2530
    TRIAL :  cpu time     64.3594: real time     64.8842
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1298: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.4609: real time     66.9981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4567991E-03  (-0.8238601E-02)
 number of electron      15.0000000 magnetization      -0.1396028
 augmentation part        0.0007409 magnetization       0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10167756
  -exchange      EXHF   =        33.54402566
  -V(xc)+E(xc)   XCENC  =       -83.47036172
  PAW double counting   =    100571.08012226  -100470.13386078
  entropy T*S    EENTRO =        -0.01146430
  eigenvalues    EBANDS =       -35.35160363
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92457175 eV

  energy without entropy =      -13.91310746  energy(sigma->0) =      -13.92075032
  exchange ACFDT corr.  =        -0.01429987  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7277
    SETDIJ:  cpu time      1.2431: real time      1.2487
    TRIAL :  cpu time     64.3624: real time     64.8921
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     66.4599: real time     67.0020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8482783E-03  (-0.1179898E-01)
 number of electron      15.0000000 magnetization      -0.1450391
 augmentation part        0.0007293 magnetization       0.0000216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.09758366
  -exchange      EXHF   =        33.54467263
  -V(xc)+E(xc)   XCENC  =       -83.47017605
  PAW double counting   =    100552.66352018  -100451.71725330
  entropy T*S    EENTRO =        -0.01116193
  eigenvalues    EBANDS =       -35.35596947
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92372347 eV

  energy without entropy =      -13.91256154  energy(sigma->0) =      -13.92000283
  exchange ACFDT corr.  =        -0.01402845  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7284
    SETDIJ:  cpu time      1.2442: real time      1.2496
    TRIAL :  cpu time     64.4357: real time     64.9595
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1297: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.5343: real time     67.0704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6006494E-03  (-0.1348700E-01)
 number of electron      15.0000000 magnetization      -0.1506707
 augmentation part        0.0007208 magnetization       0.0000250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.08258094
  -exchange      EXHF   =        33.54438930
  -V(xc)+E(xc)   XCENC  =       -83.47040285
  PAW double counting   =    100542.20097873  -100441.25469183
  entropy T*S    EENTRO =        -0.01083923
  eigenvalues    EBANDS =       -35.37018379
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92312282 eV

  energy without entropy =      -13.91228360  energy(sigma->0) =      -13.91950975
  exchange ACFDT corr.  =        -0.01373012  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  37)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2442: real time      1.2493
    TRIAL :  cpu time     64.5374: real time     65.0642
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.6364: real time     67.1753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4707704E-03  (-0.1069209E-01)
 number of electron      15.0000000 magnetization      -0.1566180
 augmentation part        0.0007212 magnetization       0.0000279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.10635443
  -exchange      EXHF   =        33.54543650
  -V(xc)+E(xc)   XCENC  =       -83.47014681
  PAW double counting   =    100524.74233505  -100423.79606368
  entropy T*S    EENTRO =        -0.01048388
  eigenvalues    EBANDS =       -35.34849150
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92359360 eV

  energy without entropy =      -13.91310972  energy(sigma->0) =      -13.92009897
  exchange ACFDT corr.  =        -0.01342133  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  38)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7286
    SETDIJ:  cpu time      1.2444: real time      1.2496
    TRIAL :  cpu time     64.4728: real time     64.9985
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     66.5727: real time     67.1104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1675733E-02  (-0.4270547E-02)
 number of electron      15.0000000 magnetization      -0.1628452
 augmentation part        0.0007211 magnetization       0.0000243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.11826324
  -exchange      EXHF   =        33.54598380
  -V(xc)+E(xc)   XCENC  =       -83.47011583
  PAW double counting   =    100523.18828307  -100422.24200206
  entropy T*S    EENTRO =        -0.01009680
  eigenvalues    EBANDS =       -35.33920169
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92526933 eV

  energy without entropy =      -13.91517253  energy(sigma->0) =      -13.92190373
  exchange ACFDT corr.  =        -0.01306487  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  39)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7282
    SETDIJ:  cpu time      1.2397: real time      1.2448
    TRIAL :  cpu time     64.4932: real time     65.0161
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     66.5876: real time     67.1226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1446527E-02  (-0.7037875E-03)
 number of electron      15.0000000 magnetization      -0.1689988
 augmentation part        0.0007308 magnetization       0.0000162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.13696712
  -exchange      EXHF   =        33.54696973
  -V(xc)+E(xc)   XCENC  =       -83.46993952
  PAW double counting   =    100532.42120988  -100431.47496509
  entropy T*S    EENTRO =        -0.00969367
  eigenvalues    EBANDS =       -35.32345744
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92671586 eV

  energy without entropy =      -13.91702219  energy(sigma->0) =      -13.92348463
  exchange ACFDT corr.  =        -0.01269445  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  40)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7290
    SETDIJ:  cpu time      1.2445: real time      1.2500
    TRIAL :  cpu time     64.3453: real time     64.8660
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1305: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     66.4457: real time     66.9787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1282245E-03  (-0.9138129E-03)
 number of electron      15.0000000 magnetization      -0.1748626
 augmentation part        0.0007404 magnetization       0.0000078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.11126754
  -exchange      EXHF   =        33.54738566
  -V(xc)+E(xc)   XCENC  =       -83.46994463
  PAW double counting   =    100549.71747324  -100448.77120076
  entropy T*S    EENTRO =        -0.00928907
  eigenvalues    EBANDS =       -35.35012689
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92684408 eV

  energy without entropy =      -13.91755501  energy(sigma->0) =      -13.92374772
  exchange ACFDT corr.  =        -0.01230328  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  41)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7277
    SETDIJ:  cpu time      1.2442: real time      1.2493
    TRIAL :  cpu time     64.3308: real time     64.8527
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1308: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     66.4295: real time     66.9637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2616371E-03  (-0.2952197E-03)
 number of electron      15.0000000 magnetization      -0.1805471
 augmentation part        0.0007460 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.11459498
  -exchange      EXHF   =        33.54787955
  -V(xc)+E(xc)   XCENC  =       -83.46990625
  PAW double counting   =    100567.47049605  -100466.52422717
  entropy T*S    EENTRO =        -0.00887946
  eigenvalues    EBANDS =       -35.34799434
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92710572 eV

  energy without entropy =      -13.91822626  energy(sigma->0) =      -13.92414590
  exchange ACFDT corr.  =        -0.01192242  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  42)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7289
    SETDIJ:  cpu time      1.2473: real time      1.2529
    TRIAL :  cpu time     64.2764: real time     64.7969
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     66.3795: real time     66.9126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1818626E-03  (-0.2566481E-03)
 number of electron      15.0000000 magnetization      -0.1861018
 augmentation part        0.0007498 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12356539
  -exchange      EXHF   =        33.54844175
  -V(xc)+E(xc)   XCENC  =       -83.46985694
  PAW double counting   =    100581.58760252  -100480.64133741
  entropy T*S    EENTRO =        -0.00846271
  eigenvalues    EBANDS =       -35.34022315
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92728758 eV

  energy without entropy =      -13.91882487  energy(sigma->0) =      -13.92446668
  exchange ACFDT corr.  =        -0.01154162  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  43)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7278
    SETDIJ:  cpu time      1.2439: real time      1.2490
    TRIAL :  cpu time     64.2246: real time     64.7421
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1301: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.3230: real time     66.8525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1233321E-03  (-0.1527733E-03)
 number of electron      15.0000000 magnetization      -0.1915190
 augmentation part        0.0007532 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12243342
  -exchange      EXHF   =        33.54899338
  -V(xc)+E(xc)   XCENC  =       -83.46980706
  PAW double counting   =    100591.51341977  -100490.56718432
  entropy T*S    EENTRO =        -0.00804027
  eigenvalues    EBANDS =       -35.34246704
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92741091 eV

  energy without entropy =      -13.91937064  energy(sigma->0) =      -13.92473082
  exchange ACFDT corr.  =        -0.01115541  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  44)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7285
    SETDIJ:  cpu time      1.2448: real time      1.2500
    TRIAL :  cpu time     64.0710: real time     64.5866
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     66.1713: real time     66.6992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1273006E-03  (-0.1443905E-03)
 number of electron      15.0000000 magnetization      -0.1968141
 augmentation part        0.0007553 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12121326
  -exchange      EXHF   =        33.54951676
  -V(xc)+E(xc)   XCENC  =       -83.46976299
  PAW double counting   =    100597.95750793  -100497.01128629
  entropy T*S    EENTRO =        -0.00761258
  eigenvalues    EBANDS =       -35.34479059
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92753821 eV

  energy without entropy =      -13.91992563  energy(sigma->0) =      -13.92500069
  exchange ACFDT corr.  =        -0.01076731  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  45)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7288
    SETDIJ:  cpu time      1.2433: real time      1.2485
    TRIAL :  cpu time     64.4822: real time     65.0006
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     66.5810: real time     67.1115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1111786E-03  (-0.1108054E-03)
 number of electron      15.0000000 magnetization      -0.2019729
 augmentation part        0.0007558 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12246240
  -exchange      EXHF   =        33.55003890
  -V(xc)+E(xc)   XCENC  =       -83.46972259
  PAW double counting   =    100601.59566076  -100500.64944190
  entropy T*S    EENTRO =        -0.00718161
  eigenvalues    EBANDS =       -35.34464007
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92764939 eV

  energy without entropy =      -13.92046778  energy(sigma->0) =      -13.92525552
  exchange ACFDT corr.  =        -0.01037821  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  46)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7285
    SETDIJ:  cpu time      1.2470: real time      1.2521
    TRIAL :  cpu time     64.1237: real time     64.6412
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1309: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time     66.2266: real time     66.7563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1044330E-03  (-0.1125236E-03)
 number of electron      15.0000000 magnetization      -0.2069864
 augmentation part        0.0007557 magnetization       0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12331425
  -exchange      EXHF   =        33.55059525
  -V(xc)+E(xc)   XCENC  =       -83.46966917
  PAW double counting   =    100603.07532055  -100502.12911632
  entropy T*S    EENTRO =        -0.00674889
  eigenvalues    EBANDS =       -35.34491876
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92775382 eV

  energy without entropy =      -13.92100493  energy(sigma->0) =      -13.92550419
  exchange ACFDT corr.  =        -0.00998885  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  47)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7292
    SETDIJ:  cpu time      1.2443: real time      1.2494
    TRIAL :  cpu time     64.2783: real time     64.8000
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1311: real time      0.1323
    --------------------------------------------
      LOOP:  cpu time     66.3791: real time     66.9129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1032972E-03  (-0.9886408E-04)
 number of electron      15.0000000 magnetization      -0.2118388
 augmentation part        0.0007551 magnetization       0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12335381
  -exchange      EXHF   =        33.55114652
  -V(xc)+E(xc)   XCENC  =       -83.46961942
  PAW double counting   =    100603.18229926  -100502.23612157
  entropy T*S    EENTRO =        -0.00631661
  eigenvalues    EBANDS =       -35.34598970
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92785712 eV

  energy without entropy =      -13.92154051  energy(sigma->0) =      -13.92575158
  exchange ACFDT corr.  =        -0.00960036  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  48)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7287
    SETDIJ:  cpu time      1.2376: real time      1.2428
    TRIAL :  cpu time     64.2239: real time     64.7444
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1311: real time      0.1322
    --------------------------------------------
      LOOP:  cpu time     66.3176: real time     66.8501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9491852E-04  (-0.9673728E-04)
 number of electron      15.0000000 magnetization      -0.2165170
 augmentation part        0.0007546 magnetization       0.0000089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12387685
  -exchange      EXHF   =        33.55169691
  -V(xc)+E(xc)   XCENC  =       -83.46956880
  PAW double counting   =    100602.27075717  -100501.32457987
  entropy T*S    EENTRO =        -0.00588694
  eigenvalues    EBANDS =       -35.34659448
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92795204 eV

  energy without entropy =      -13.92206510  energy(sigma->0) =      -13.92598973
  exchange ACFDT corr.  =        -0.00921506  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  49)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7292
    SETDIJ:  cpu time      1.2464: real time      1.2515
    TRIAL :  cpu time     64.1577: real time     64.6753
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1308: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     66.2603: real time     66.7900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9279729E-04  (-0.9093515E-04)
 number of electron      15.0000000 magnetization      -0.2210075
 augmentation part        0.0007542 magnetization       0.0000115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12481515
  -exchange      EXHF   =        33.55224379
  -V(xc)+E(xc)   XCENC  =       -83.46952035
  PAW double counting   =    100601.31183930  -100500.36567833
  entropy T*S    EENTRO =        -0.00546209
  eigenvalues    EBANDS =       -35.34675766
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92804484 eV

  energy without entropy =      -13.92258275  energy(sigma->0) =      -13.92622414
  exchange ACFDT corr.  =        -0.00883501  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  50)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2451: real time      1.2502
    TRIAL :  cpu time     64.2713: real time     64.7908
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1313: real time      0.1326
    --------------------------------------------
      LOOP:  cpu time     66.3724: real time     66.9040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8698981E-04  (-0.8566371E-04)
 number of electron      15.0000000 magnetization      -0.2252990
 augmentation part        0.0007540 magnetization       0.0000141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12530493
  -exchange      EXHF   =        33.55278630
  -V(xc)+E(xc)   XCENC  =       -83.46947234
  PAW double counting   =    100600.39074049  -100499.44459308
  entropy T*S    EENTRO =        -0.00504421
  eigenvalues    EBANDS =       -35.34735668
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92813183 eV

  energy without entropy =      -13.92308761  energy(sigma->0) =      -13.92645042
  exchange ACFDT corr.  =        -0.00846201  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  51)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2435: real time      1.2487
    TRIAL :  cpu time     64.2252: real time     64.7463
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1306: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     66.3236: real time     66.8569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8222027E-04  (-0.8052530E-04)
 number of electron      15.0000000 magnetization      -0.2293816
 augmentation part        0.0007539 magnetization       0.0000170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12584237
  -exchange      EXHF   =        33.55331948
  -V(xc)+E(xc)   XCENC  =       -83.46942497
  PAW double counting   =    100599.61923431  -100498.67308993
  entropy T*S    EENTRO =        -0.00463538
  eigenvalues    EBANDS =       -35.34789685
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92821405 eV

  energy without entropy =      -13.92357866  energy(sigma->0) =      -13.92666892
  exchange ACFDT corr.  =        -0.00809784  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  52)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2431: real time      1.2486
    TRIAL :  cpu time     64.4093: real time     64.9371
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1310: real time      0.1322
    --------------------------------------------
      LOOP:  cpu time     66.5080: real time     67.0481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7705308E-04  (-0.7489682E-04)
 number of electron      15.0000000 magnetization      -0.2332483
 augmentation part        0.0007539 magnetization       0.0000199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12645744
  -exchange      EXHF   =        33.55384486
  -V(xc)+E(xc)   XCENC  =       -83.46937908
  PAW double counting   =    100599.04456193  -100498.09841534
  entropy T*S    EENTRO =        -0.00423752
  eigenvalues    EBANDS =       -35.34834114
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92829110 eV

  energy without entropy =      -13.92405357  energy(sigma->0) =      -13.92687859
  exchange ACFDT corr.  =        -0.00774426  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  53)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7284
    SETDIJ:  cpu time      1.2433: real time      1.2485
    TRIAL :  cpu time     64.6535: real time     65.1845
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1308: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     66.7519: real time     67.2954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7132362E-04  (-0.6994282E-04)
 number of electron      15.0000000 magnetization      -0.2368940
 augmentation part        0.0007540 magnetization       0.0000228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12698352
  -exchange      EXHF   =        33.55435573
  -V(xc)+E(xc)   XCENC  =       -83.46933405
  PAW double counting   =    100598.70171351  -100497.75556577
  entropy T*S    EENTRO =        -0.00385240
  eigenvalues    EBANDS =       -35.34884129
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92836242 eV

  energy without entropy =      -13.92451003  energy(sigma->0) =      -13.92707829
  exchange ACFDT corr.  =        -0.00740281  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  54)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7293
    SETDIJ:  cpu time      1.2433: real time      1.2484
    TRIAL :  cpu time     64.3647: real time     64.8921
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.4635: real time     67.0032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6572629E-04  (-0.6518550E-04)
 number of electron      15.0000000 magnetization      -0.2403162
 augmentation part        0.0007543 magnetization       0.0000257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12771571
  -exchange      EXHF   =        33.55485030
  -V(xc)+E(xc)   XCENC  =       -83.46929147
  PAW double counting   =    100598.60851474  -100497.66236359
  entropy T*S    EENTRO =        -0.00348152
  eigenvalues    EBANDS =       -35.34910052
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92842815 eV

  energy without entropy =      -13.92494663  energy(sigma->0) =      -13.92726764
  exchange ACFDT corr.  =        -0.00707484  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  55)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7289
    SETDIJ:  cpu time      1.2465: real time      1.2520
    TRIAL :  cpu time     64.6122: real time     65.1437
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1307: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     66.7150: real time     67.2589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5995238E-04  (-0.6125838E-04)
 number of electron      15.0000000 magnetization      -0.2435147
 augmentation part        0.0007546 magnetization       0.0000285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12782485
  -exchange      EXHF   =        33.55532418
  -V(xc)+E(xc)   XCENC  =       -83.46925036
  PAW double counting   =    100598.63989874  -100497.69375481
  entropy T*S    EENTRO =        -0.00312622
  eigenvalues    EBANDS =       -35.34992997
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92848810 eV

  energy without entropy =      -13.92536188  energy(sigma->0) =      -13.92744603
  exchange ACFDT corr.  =        -0.00676141  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  56)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7280
    SETDIJ:  cpu time      1.2432: real time      1.2487
    TRIAL :  cpu time     64.1520: real time     64.6759
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     66.2497: real time     66.7862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5400155E-04  (-0.5915325E-04)
 number of electron      15.0000000 magnetization      -0.2464914
 augmentation part        0.0007547 magnetization       0.0000313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12875663
  -exchange      EXHF   =        33.55578085
  -V(xc)+E(xc)   XCENC  =       -83.46920926
  PAW double counting   =    100598.68696636  -100497.74082387
  entropy T*S    EENTRO =        -0.00278748
  eigenvalues    EBANDS =       -35.34990384
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92854210 eV

  energy without entropy =      -13.92575462  energy(sigma->0) =      -13.92761294
  exchange ACFDT corr.  =        -0.00646341  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  57)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7281
    SETDIJ:  cpu time      1.2440: real time      1.2493
    TRIAL :  cpu time     64.2687: real time     64.7961
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     66.3671: real time     66.9071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4816809E-04  (-0.5835568E-04)
 number of electron      15.0000000 magnetization      -0.2492506
 augmentation part        0.0007554 magnetization       0.0000337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12852352
  -exchange      EXHF   =        33.55620750
  -V(xc)+E(xc)   XCENC  =       -83.46917404
  PAW double counting   =    100598.76856586  -100497.82242924
  entropy T*S    EENTRO =        -0.00246616
  eigenvalues    EBANDS =       -35.35097985
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92859027 eV

  energy without entropy =      -13.92612411  energy(sigma->0) =      -13.92776822
  exchange ACFDT corr.  =        -0.00618151  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  58)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7286
    SETDIJ:  cpu time      1.2466: real time      1.2520
    TRIAL :  cpu time     64.1689: real time     64.6960
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1307: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time     66.2713: real time     66.8106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4323357E-04  (-0.5604204E-04)
 number of electron      15.0000000 magnetization      -0.2517978
 augmentation part        0.0007555 magnetization       0.0000365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12956311
  -exchange      EXHF   =        33.55662421
  -V(xc)+E(xc)   XCENC  =       -83.46913427
  PAW double counting   =    100598.96174832  -100498.01561766
  entropy T*S    EENTRO =        -0.00216271
  eigenvalues    EBANDS =       -35.35075534
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92863351 eV

  energy without entropy =      -13.92647080  energy(sigma->0) =      -13.92791260
  exchange ACFDT corr.  =        -0.00591591  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  59)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7283
    SETDIJ:  cpu time      1.2450: real time      1.2506
    TRIAL :  cpu time     64.1752: real time     64.7025
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1312: real time      0.1325
    --------------------------------------------
      LOOP:  cpu time     66.2759: real time     66.8158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3917080E-04  (-0.5054481E-04)
 number of electron      15.0000000 magnetization      -0.2541403
 augmentation part        0.0007562 magnetization       0.0000387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12897268
  -exchange      EXHF   =        33.55699677
  -V(xc)+E(xc)   XCENC  =       -83.46910721
  PAW double counting   =    100599.04223859  -100498.09610919
  entropy T*S    EENTRO =        -0.00187756
  eigenvalues    EBANDS =       -35.35208674
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92867268 eV

  energy without entropy =      -13.92679512  energy(sigma->0) =      -13.92804682
  exchange ACFDT corr.  =        -0.00566690  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  60)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7284
    SETDIJ:  cpu time      1.2438: real time      1.2490
    TRIAL :  cpu time     64.6040: real time     65.1318
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1308: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     66.7031: real time     67.2432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3541652E-04  (-0.4277979E-04)
 number of electron      15.0000000 magnetization      -0.2562861
 augmentation part        0.0007567 magnetization       0.0000411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.13034073
  -exchange      EXHF   =        33.55737015
  -V(xc)+E(xc)   XCENC  =       -83.46907005
  PAW double counting   =    100599.23856119  -100498.29243448
  entropy T*S    EENTRO =        -0.00161073
  eigenvalues    EBANDS =       -35.35144710
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92870809 eV

  energy without entropy =      -13.92709737  energy(sigma->0) =      -13.92817118
  exchange ACFDT corr.  =        -0.00543445  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  61)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7279
    SETDIJ:  cpu time      1.2423: real time      1.2477
    TRIAL :  cpu time     64.3954: real time     64.9223
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1308: real time      0.1322
    --------------------------------------------
      LOOP:  cpu time     66.4927: real time     67.0321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3122802E-04  (-0.3619762E-04)
 number of electron      15.0000000 magnetization      -0.2582449
 augmentation part        0.0007570 magnetization       0.0000435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12885680
  -exchange      EXHF   =        33.55768798
  -V(xc)+E(xc)   XCENC  =       -83.46904811
  PAW double counting   =    100599.51421156  -100498.56809271
  entropy T*S    EENTRO =        -0.00136213
  eigenvalues    EBANDS =       -35.35356102
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92873932 eV

  energy without entropy =      -13.92737719  energy(sigma->0) =      -13.92828528
  exchange ACFDT corr.  =        -0.00521838  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  62)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2438: real time      1.2492
    TRIAL :  cpu time     64.3589: real time     64.8819
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1306: real time      0.1322
    --------------------------------------------
      LOOP:  cpu time     66.4579: real time     66.9937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2652797E-04  (-0.3325266E-04)
 number of electron      15.0000000 magnetization      -0.2600274
 augmentation part        0.0007577 magnetization       0.0000457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.13104811
  -exchange      EXHF   =        33.55801924
  -V(xc)+E(xc)   XCENC  =       -83.46901355
  PAW double counting   =    100599.57940266  -100498.63328102
  entropy T*S    EENTRO =        -0.00113136
  eigenvalues    EBANDS =       -35.35201344
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92876585 eV

  energy without entropy =      -13.92763449  energy(sigma->0) =      -13.92838873
  exchange ACFDT corr.  =        -0.00501830  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  63)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2441: real time      1.2495
    TRIAL :  cpu time     64.4579: real time     64.9864
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     66.5569: real time     67.0976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2268174E-04  (-0.3020751E-04)
 number of electron      15.0000000 magnetization      -0.2616448
 augmentation part        0.0007578 magnetization       0.0000481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12893165
  -exchange      EXHF   =        33.55828752
  -V(xc)+E(xc)   XCENC  =       -83.46899752
  PAW double counting   =    100599.63855210  -100498.69244061
  entropy T*S    EENTRO =        -0.00091787
  eigenvalues    EBANDS =       -35.35465751
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92878853 eV

  energy without entropy =      -13.92787066  energy(sigma->0) =      -13.92848257
  exchange ACFDT corr.  =        -0.00483363  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  64)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7282
    SETDIJ:  cpu time      1.2444: real time      1.2495
    TRIAL :  cpu time     64.0516: real time     64.5777
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     66.1505: real time     66.6890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2048370E-04  (-0.2471962E-04)
 number of electron      15.0000000 magnetization      -0.2631088
 augmentation part        0.0007581 magnetization       0.0000504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.13090075
  -exchange      EXHF   =        33.55856842
  -V(xc)+E(xc)   XCENC  =       -83.46896887
  PAW double counting   =    100599.45688802  -100498.51078912
  entropy T*S    EENTRO =        -0.00072101
  eigenvalues    EBANDS =       -35.35321933
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92880901 eV

  energy without entropy =      -13.92808801  energy(sigma->0) =      -13.92856868
  exchange ACFDT corr.  =        -0.00466374  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  65)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7279
    SETDIJ:  cpu time      1.2442: real time      1.2496
    TRIAL :  cpu time     64.1387: real time     64.6649
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     66.2375: real time     66.7760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1754628E-04  (-0.2068041E-04)
 number of electron      15.0000000 magnetization      -0.2644308
 augmentation part        0.0007583 magnetization       0.0000524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12957896
  -exchange      EXHF   =        33.55880617
  -V(xc)+E(xc)   XCENC  =       -83.46895146
  PAW double counting   =    100598.96161257  -100498.01551837
  entropy T*S    EENTRO =        -0.00053996
  eigenvalues    EBANDS =       -35.35500601
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92882656 eV

  energy without entropy =      -13.92828660  energy(sigma->0) =      -13.92864657
  exchange ACFDT corr.  =        -0.00450785  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  66)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7282
    SETDIJ:  cpu time      1.2442: real time      1.2494
    TRIAL :  cpu time     64.5706: real time     65.0997
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     66.6690: real time     67.2108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1465269E-04  (-0.1866616E-04)
 number of electron      15.0000000 magnetization      -0.2656222
 augmentation part        0.0007584 magnetization       0.0000547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.13054328
  -exchange      EXHF   =        33.55903273
  -V(xc)+E(xc)   XCENC  =       -83.46893173
  PAW double counting   =    100598.58694160  -100497.64085065
  entropy T*S    EENTRO =        -0.00037391
  eigenvalues    EBANDS =       -35.35448042
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92884121 eV

  energy without entropy =      -13.92846731  energy(sigma->0) =      -13.92871658
  exchange ACFDT corr.  =        -0.00436525  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  67)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7291
    SETDIJ:  cpu time      1.2380: real time      1.2431
    TRIAL :  cpu time     64.2997: real time     64.8285
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     66.3930: real time     66.9341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1226565E-04  (-0.1719901E-04)
 number of electron      15.0000000 magnetization      -0.2666942
 augmentation part        0.0007588 magnetization       0.0000564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12971152
  -exchange      EXHF   =        33.55924270
  -V(xc)+E(xc)   XCENC  =       -83.46891436
  PAW double counting   =    100598.08595993  -100497.13987608
  entropy T*S    EENTRO =        -0.00022191
  eigenvalues    EBANDS =       -35.35571074
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92885348 eV

  energy without entropy =      -13.92863157  energy(sigma->0) =      -13.92877951
  exchange ACFDT corr.  =        -0.00423495  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  68)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7277
    SETDIJ:  cpu time      1.2439: real time      1.2491
    TRIAL :  cpu time     64.4566: real time     64.9828
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1307: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time     66.5555: real time     67.0936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1068981E-04  (-0.1477600E-04)
 number of electron      15.0000000 magnetization      -0.2676571
 augmentation part        0.0007590 magnetization       0.0000584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.13054203
  -exchange      EXHF   =        33.55942605
  -V(xc)+E(xc)   XCENC  =       -83.46890038
  PAW double counting   =    100597.91339041  -100496.96731358
  entropy T*S    EENTRO =        -0.00008305
  eigenvalues    EBANDS =       -35.35523322
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92886417 eV

  energy without entropy =      -13.92878112  energy(sigma->0) =      -13.92883649
  exchange ACFDT corr.  =        -0.00411606  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  69)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7280
    SETDIJ:  cpu time      1.2460: real time      1.2514
    TRIAL :  cpu time     64.1446: real time     64.6702
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1287: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     66.2436: real time     66.7815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9328345E-05  (-0.1205559E-04)
 number of electron      15.0000000 magnetization      -0.2685213
 augmentation part        0.0007593 magnetization       0.0000602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.12978905
  -exchange      EXHF   =        33.55960978
  -V(xc)+E(xc)   XCENC  =       -83.46888323
  PAW double counting   =    100597.40466227  -100496.45858793
  entropy T*S    EENTRO =         0.00004364
  eigenvalues    EBANDS =       -35.35633279
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92887350 eV

  energy without entropy =      -13.92891714  energy(sigma->0) =      -13.92888804
  exchange ACFDT corr.  =        -0.00400785  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  70)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7287
    SETDIJ:  cpu time      1.2446: real time      1.2497
    TRIAL :  cpu time     64.1527: real time     64.6790
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.0254: real time     64.5452
    CHARGE:  cpu time      0.1283: real time      0.1295
    --------------------------------------------
      LOOP:  cpu time    130.2759: real time    131.3342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7840907E-05  (-0.9828484E-05)
 number of electron      15.0000000 magnetization      -0.2692961
 augmentation part        0.0007593 magnetization       0.0000620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.93914625
  -Hartree energ DENC   =      -734.13033342
  -exchange      EXHF   =        33.55991365
  -V(xc)+E(xc)   XCENC  =       -83.46887335
  PAW double counting   =    100597.19976774  -100496.25369770
  entropy T*S    EENTRO =         0.00015901
  eigenvalues    EBANDS =       -35.35607664
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92888134 eV

  energy without entropy =      -13.92904035  energy(sigma->0) =      -13.92893434
  exchange ACFDT corr.  =        -0.00390941  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   3.1767


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7844       2 -69.6955       3 -69.8029       4 -69.6923       5 -69.7784
 
 
 
 E-fermi :   3.2649     XC(G=0):  -5.0901     alpha+bet : -8.9779

 Fermi energy:         3.2649409254

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9337      1.00000
      2      -9.9553      1.00000
      3      -8.5667      1.00000
      4      -6.6024      1.00000
      5      -4.0995      1.00000
      6      -1.3840      1.00000
      7       1.9247      1.00000
      8       4.8310     -0.00000
      9       5.3858     -0.00000
     10       7.9561     -0.00000
     11       8.0890     -0.00000
     12      11.9421      0.00000
     13      12.2740      0.00000
     14      15.9880      0.00000
     15      16.0323      0.00000
     16      16.0801      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3226      1.00000
      2      -9.3421      1.00000
      3      -7.9504      1.00000
      4      -5.9792      1.00000
      5      -3.4618      1.00000
      6      -0.7616      1.00000
      7       2.5476      1.00000
      8       5.3607     -0.00000
      9       5.8963     -0.00000
     10       8.4224     -0.00000
     11       8.5465     -0.00000
     12      10.5780      0.00000
     13      11.2005      0.00000
     14      12.3256      0.00000
     15      12.4443      0.00000
     16      12.9118      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3226      1.00000
      2      -9.3421      1.00000
      3      -7.9504      1.00000
      4      -5.9792      1.00000
      5      -3.4618      1.00000
      6      -0.7616      1.00000
      7       2.5476      1.00000
      8       5.3607     -0.00000
      9       5.8963     -0.00000
     10       8.4224     -0.00000
     11       8.5465     -0.00000
     12      10.5780      0.00000
     13      11.2005      0.00000
     14      12.3256      0.00000
     15      12.4443      0.00000
     16      12.9118      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3226      1.00000
      2      -9.3421      1.00000
      3      -7.9504      1.00000
      4      -5.9792      1.00000
      5      -3.4618      1.00000
      6      -0.7616      1.00000
      7       2.5476      1.00000
      8       5.3607     -0.00000
      9       5.8963     -0.00000
     10       8.4224     -0.00000
     11       8.5465     -0.00000
     12      10.5780      0.00000
     13      11.2005      0.00000
     14      12.3256      0.00000
     15      12.4443      0.00000
     16      12.9118      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4881      1.00000
      2      -7.5005      1.00000
      3      -6.1006      1.00000
      4      -4.1130      1.00000
      5      -1.5777      1.00000
      6       1.0425      1.00000
      7       3.8311     -0.00024
      8       4.7424     -0.00000
      9       5.5218     -0.00000
     10       6.6030     -0.00000
     11       7.1492     -0.00000
     12       7.4792     -0.00000
     13       8.4408     -0.00000
     14       9.9264      0.00000
     15      10.1856      0.00000
     16      10.5613      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4881      1.00000
      2      -7.5005      1.00000
      3      -6.1006      1.00000
      4      -4.1130      1.00000
      5      -1.5777      1.00000
      6       1.0425      1.00000
      7       3.8311     -0.00024
      8       4.7424     -0.00000
      9       5.5219     -0.00000
     10       6.6030     -0.00000
     11       7.1492     -0.00000
     12       7.4792     -0.00000
     13       8.4408     -0.00000
     14       9.9264      0.00000
     15      10.1857      0.00000
     16      10.5614      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4881      1.00000
      2      -7.5005      1.00000
      3      -6.1006      1.00000
      4      -4.1130      1.00000
      5      -1.5777      1.00000
      6       1.0425      1.00000
      7       3.8311     -0.00024
      8       4.7424     -0.00000
      9       5.5218     -0.00000
     10       6.6030     -0.00000
     11       7.1492     -0.00000
     12       7.4792     -0.00000
     13       8.4408     -0.00000
     14       9.9264      0.00000
     15      10.1856      0.00000
     16      10.5613      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4197      1.00000
      2      -4.4213      1.00000
      3      -3.0240      1.00000
      4      -1.1686      1.00000
      5      -1.0752      1.00000
      6      -0.1750      1.00000
      7       1.1331      1.00000
      8       2.0797      1.00000
      9       3.4481     -0.01203
     10       4.2081     -0.00000
     11       5.7972     -0.00000
     12       7.1839     -0.00000
     13       8.0699     -0.00000
     14       9.5616      0.00000
     15       9.9741      0.00000
     16      10.5388      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4197      1.00000
      2      -4.4213      1.00000
      3      -3.0240      1.00000
      4      -1.1686      1.00000
      5      -1.0752      1.00000
      6      -0.1750      1.00000
      7       1.1331      1.00000
      8       2.0797      1.00000
      9       3.4481     -0.01204
     10       4.2081     -0.00000
     11       5.7972     -0.00000
     12       7.1839     -0.00000
     13       8.0699     -0.00000
     14       9.5616      0.00000
     15       9.9741      0.00000
     16      10.5039      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4197      1.00000
      2      -4.4213      1.00000
      3      -3.0240      1.00000
      4      -1.1686      1.00000
      5      -1.0752      1.00000
      6      -0.1750      1.00000
      7       1.1331      1.00000
      8       2.0796      1.00000
      9       3.4481     -0.01200
     10       4.2081     -0.00000
     11       5.7972     -0.00000
     12       7.1839     -0.00000
     13       8.0699     -0.00000
     14       9.5616      0.00000
     15       9.9741      0.00000
     16      10.4449      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1002      1.00000
      2      -8.1153      1.00000
      3      -6.7179      1.00000
      4      -4.7350      1.00000
      5      -2.1986      1.00000
      6       0.4614      1.00000
      7       3.6903     -0.00532
      8       6.2379     -0.00000
      9       6.8399     -0.00000
     10       7.7959     -0.00000
     11       7.9230     -0.00000
     12       8.5488     -0.00000
     13       8.7305     -0.00000
     14       9.5451      0.00000
     15       9.7348      0.00000
     16       9.8030      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1002      1.00000
      2      -8.1153      1.00000
      3      -6.7179      1.00000
      4      -4.7350      1.00000
      5      -2.1986      1.00000
      6       0.4614      1.00000
      7       3.6903     -0.00532
      8       6.2379     -0.00000
      9       6.8400     -0.00000
     10       7.7959     -0.00000
     11       7.9230     -0.00000
     12       8.5488     -0.00000
     13       8.7305     -0.00000
     14       9.5451      0.00000
     15       9.7363      0.00000
     16       9.7984      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1002      1.00000
      2      -8.1153      1.00000
      3      -6.7179      1.00000
      4      -4.7350      1.00000
      5      -2.1986      1.00000
      6       0.4614      1.00000
      7       3.6903     -0.00532
      8       6.2379     -0.00000
      9       6.8400     -0.00000
     10       7.7959     -0.00000
     11       7.9230     -0.00000
     12       8.5488     -0.00000
     13       8.7304     -0.00000
     14       9.5451      0.00000
     15       9.7369      0.00000
     16       9.8030      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6514      1.00000
      2      -5.6579      1.00000
      3      -4.2543      1.00000
      4      -2.2679      1.00000
      5       0.1937      1.00000
      6       1.7859      1.00000
      7       2.6115      1.00002
      8       3.4475     -0.00929
      9       4.4120     -0.00000
     10       5.5826     -0.00000
     11       6.1385     -0.00000
     12       6.4533     -0.00000
     13       7.1406     -0.00000
     14       8.1917     -0.00000
     15       8.6335     -0.00000
     16       9.0018      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6514      1.00000
      2      -5.6579      1.00000
      3      -4.2543      1.00000
      4      -2.2679      1.00000
      5       0.1937      1.00000
      6       1.7859      1.00000
      7       2.6115      1.00002
      8       3.4476     -0.00936
      9       4.4120     -0.00000
     10       5.5826     -0.00000
     11       6.1385     -0.00000
     12       6.4533     -0.00000
     13       7.1406     -0.00000
     14       8.1915     -0.00000
     15       8.6364     -0.00000
     16       9.0019      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6514      1.00000
      2      -5.6580      1.00000
      3      -4.2543      1.00000
      4      -2.2679      1.00000
      5       0.1938      1.00000
      6       1.7859      1.00000
      7       2.6115      1.00002
      8       3.4475     -0.00916
      9       4.4119     -0.00000
     10       5.5826     -0.00000
     11       6.1385     -0.00000
     12       6.4533     -0.00000
     13       7.1406     -0.00000
     14       8.1914     -0.00000
     15       8.6497     -0.00000
     16       9.0018      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6514      1.00000
      2      -5.6580      1.00000
      3      -4.2543      1.00000
      4      -2.2679      1.00000
      5       0.1937      1.00000
      6       1.7859      1.00000
      7       2.6115      1.00002
      8       3.4475     -0.00928
      9       4.4120     -0.00000
     10       5.5826     -0.00000
     11       6.1385     -0.00000
     12       6.4533     -0.00000
     13       7.1406     -0.00000
     14       8.1914     -0.00000
     15       8.6342     -0.00000
     16       9.0019      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6514      1.00000
      2      -5.6580      1.00000
      3      -4.2543      1.00000
      4      -2.2679      1.00000
      5       0.1938      1.00000
      6       1.7859      1.00000
      7       2.6115      1.00002
      8       3.4475     -0.00917
      9       4.4119     -0.00000
     10       5.5826     -0.00000
     11       6.1385     -0.00000
     12       6.4533     -0.00000
     13       7.1406     -0.00000
     14       8.1914     -0.00000
     15       8.6331     -0.00000
     16       9.0019      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6514      1.00000
      2      -5.6579      1.00000
      3      -4.2543      1.00000
      4      -2.2679      1.00000
      5       0.1937      1.00000
      6       1.7859      1.00000
      7       2.6115      1.00002
      8       3.4476     -0.00935
      9       4.4120     -0.00000
     10       5.5826     -0.00000
     11       6.1385     -0.00000
     12       6.4533     -0.00000
     13       7.1406     -0.00000
     14       8.1917     -0.00000
     15       8.6360     -0.00000
     16       9.0018      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9852      1.00000
      2      -2.9480      1.00000
      3      -2.0022      1.00000
      4      -1.9588      1.00000
      5      -0.8516      1.00000
      6      -0.4191      1.00000
      7       1.1642      1.00000
      8       2.0164      1.00000
      9       3.9211     -0.00002
     10       4.0841     -0.00000
     11       5.2908     -0.00000
     12       6.2538     -0.00000
     13       6.5136     -0.00000
     14       7.0036     -0.00000
     15       7.8792     -0.00000
     16       9.1640      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9852      1.00000
      2      -2.9480      1.00000
      3      -2.0022      1.00000
      4      -1.9588      1.00000
      5      -0.8516      1.00000
      6      -0.4191      1.00000
      7       1.1642      1.00000
      8       2.0164      1.00000
      9       3.9211     -0.00002
     10       4.0841     -0.00000
     11       5.2908     -0.00000
     12       6.2538     -0.00000
     13       6.5136     -0.00000
     14       7.0036     -0.00000
     15       7.8792     -0.00000
     16       9.1640      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9852      1.00000
      2      -2.9480      1.00000
      3      -2.0022      1.00000
      4      -1.9589      1.00000
      5      -0.8515      1.00000
      6      -0.4191      1.00000
      7       1.1642      1.00000
      8       2.0163      1.00000
      9       3.9211     -0.00002
     10       4.0841     -0.00000
     11       5.2908     -0.00000
     12       6.2538     -0.00000
     13       6.5136     -0.00000
     14       7.0036     -0.00000
     15       7.8792     -0.00000
     16       9.1640      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5846      1.00000
      2      -2.5971      1.00000
      3      -1.2242      1.00000
      4       0.5461      1.00000
      5       0.6647      1.00000
      6       0.7080      1.00000
      7       1.4573      1.00000
      8       1.6816      1.00000
      9       2.7972      1.00227
     10       2.9214      1.01754
     11       4.2993     -0.00000
     12       5.0018     -0.00000
     13       5.6950     -0.00000
     14       5.9938     -0.00000
     15       7.6329     -0.00000
     16       7.6566     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5846      1.00000
      2      -2.5971      1.00000
      3      -1.2242      1.00000
      4       0.5461      1.00000
      5       0.6647      1.00000
      6       0.7080      1.00000
      7       1.4573      1.00000
      8       1.6816      1.00000
      9       2.7972      1.00227
     10       2.9214      1.01753
     11       4.2993     -0.00000
     12       5.0018     -0.00000
     13       5.6950     -0.00000
     14       5.9938     -0.00000
     15       7.6329     -0.00000
     16       7.6566     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5846      1.00000
      2      -2.5971      1.00000
      3      -1.2242      1.00000
      4       0.5461      1.00000
      5       0.6647      1.00000
      6       0.7080      1.00000
      7       1.4573      1.00000
      8       1.6816      1.00000
      9       2.7972      1.00227
     10       2.9214      1.01753
     11       4.2993     -0.00000
     12       5.0018     -0.00000
     13       5.6950     -0.00000
     14       5.9938     -0.00000
     15       7.6329     -0.00000
     16       7.6566     -0.00000
 Fermi energy:         3.2649409254

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0225      1.00000
      2     -10.0894      1.00000
      3      -8.6611      1.00000
      4      -6.7220      1.00000
      5      -4.2006      1.00000
      6      -1.5647      1.00000
      7       1.8401      1.00000
      8       4.7649     -0.00000
      9       5.3618     -0.00000
     10       7.9185     -0.00000
     11       8.0390     -0.00000
     12      11.8908      0.00000
     13      12.2349      0.00000
     14      15.9280      0.00000
     15      15.9635      0.00000
     16      15.9872      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4124      1.00000
      2      -9.4788      1.00000
      3      -8.0466      1.00000
      4      -6.1022      1.00000
      5      -3.5664      1.00000
      6      -0.9508      1.00000
      7       2.4599      1.00000
      8       5.2911     -0.00000
      9       5.8725     -0.00000
     10       8.3814     -0.00000
     11       8.5009     -0.00000
     12      10.5035      0.00000
     13      11.0798      0.00000
     14      12.2547      0.00000
     15      12.3863      0.00000
     16      12.8606      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4124      1.00000
      2      -9.4788      1.00000
      3      -8.0466      1.00000
      4      -6.1022      1.00000
      5      -3.5664      1.00000
      6      -0.9508      1.00000
      7       2.4599      1.00000
      8       5.2911     -0.00000
      9       5.8725     -0.00000
     10       8.3814     -0.00000
     11       8.5009     -0.00000
     12      10.5034      0.00000
     13      11.0798      0.00000
     14      12.2547      0.00000
     15      12.3863      0.00000
     16      12.8606      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4124      1.00000
      2      -9.4788      1.00000
      3      -8.0466      1.00000
      4      -6.1022      1.00000
      5      -3.5664      1.00000
      6      -0.9508      1.00000
      7       2.4599      1.00000
      8       5.2911     -0.00000
      9       5.8725     -0.00000
     10       8.3814     -0.00000
     11       8.5009     -0.00000
     12      10.5035      0.00000
     13      11.0798      0.00000
     14      12.2547      0.00000
     15      12.3863      0.00000
     16      12.8606      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5812      1.00000
      2      -7.6456      1.00000
      3      -6.2014      1.00000
      4      -4.2446      1.00000
      5      -1.6854      1.00000
      6       0.8525      1.00000
      7       3.7510     -0.00154
      8       4.5875     -0.00000
      9       5.3598     -0.00000
     10       6.5134     -0.00000
     11       7.0671     -0.00000
     12       7.4433     -0.00000
     13       8.3227     -0.00000
     14       9.8838      0.00000
     15      10.1126      0.00000
     16      10.5010      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5812      1.00000
      2      -7.6456      1.00000
      3      -6.2014      1.00000
      4      -4.2446      1.00000
      5      -1.6854      1.00000
      6       0.8525      1.00000
      7       3.7510     -0.00154
      8       4.5875     -0.00000
      9       5.3597     -0.00000
     10       6.5134     -0.00000
     11       7.0671     -0.00000
     12       7.4432     -0.00000
     13       8.3227     -0.00000
     14       9.8838      0.00000
     15      10.1126      0.00000
     16      10.5010      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5812      1.00000
      2      -7.6456      1.00000
      3      -6.2014      1.00000
      4      -4.2446      1.00000
      5      -1.6854      1.00000
      6       0.8525      1.00000
      7       3.7510     -0.00154
      8       4.5875     -0.00000
      9       5.3598     -0.00000
     10       6.5134     -0.00000
     11       7.0671     -0.00000
     12       7.4433     -0.00000
     13       8.3227     -0.00000
     14       9.8838      0.00000
     15      10.1126      0.00000
     16      10.5010      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5191      1.00000
      2      -4.5832      1.00000
      3      -3.1301      1.00000
      4      -1.2862      1.00000
      5      -1.1925      1.00000
      6      -0.3330      1.00000
      7       1.0492      1.00000
      8       1.8965      1.00000
      9       3.2853      0.40535
     10       3.9984     -0.00000
     11       5.6868     -0.00000
     12       7.0925     -0.00000
     13       7.9196     -0.00000
     14       9.4952      0.00000
     15       9.9457      0.00000
     16      10.2197      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5191      1.00000
      2      -4.5832      1.00000
      3      -3.1301      1.00000
      4      -1.2862      1.00000
      5      -1.1925      1.00000
      6      -0.3330      1.00000
      7       1.0492      1.00000
      8       1.8965      1.00000
      9       3.2853      0.40542
     10       3.9984     -0.00000
     11       5.6868     -0.00000
     12       7.0925     -0.00000
     13       7.9196     -0.00000
     14       9.4952      0.00000
     15       9.9456      0.00000
     16      10.2197      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5191      1.00000
      2      -4.5832      1.00000
      3      -3.1301      1.00000
      4      -1.2862      1.00000
      5      -1.1925      1.00000
      6      -0.3330      1.00000
      7       1.0492      1.00000
      8       1.8966      1.00000
      9       3.2853      0.40521
     10       3.9985     -0.00000
     11       5.6868     -0.00000
     12       7.0925     -0.00000
     13       7.9196     -0.00000
     14       9.4953      0.00000
     15       9.9457      0.00000
     16      10.2563      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1921      1.00000
      2      -8.2572      1.00000
      3      -6.8172      1.00000
      4      -4.8640      1.00000
      5      -2.3075      1.00000
      6       0.2625      1.00000
      7       3.5982     -0.01973
      8       6.1524     -0.00000
      9       6.8204     -0.00000
     10       7.7207     -0.00000
     11       7.8501     -0.00000
     12       8.3979     -0.00000
     13       8.5810     -0.00000
     14       9.4853      0.00000
     15       9.6669      0.00000
     16       9.7276      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1921      1.00000
      2      -8.2572      1.00000
      3      -6.8172      1.00000
      4      -4.8640      1.00000
      5      -2.3075      1.00000
      6       0.2625      1.00000
      7       3.5982     -0.01973
      8       6.1524     -0.00000
      9       6.8204     -0.00000
     10       7.7207     -0.00000
     11       7.8501     -0.00000
     12       8.3979     -0.00000
     13       8.5810     -0.00000
     14       9.4853      0.00000
     15       9.6659      0.00000
     16       9.7262      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1921      1.00000
      2      -8.2572      1.00000
      3      -6.8172      1.00000
      4      -4.8640      1.00000
      5      -2.3075      1.00000
      6       0.2625      1.00000
      7       3.5982     -0.01973
      8       6.1524     -0.00000
      9       6.8204     -0.00000
     10       7.7207     -0.00000
     11       7.8501     -0.00000
     12       8.3979     -0.00000
     13       8.5810     -0.00000
     14       9.4854      0.00000
     15       9.6662      0.00000
     16       9.7377      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7471      1.00000
      2      -5.8104      1.00000
      3      -4.3569      1.00000
      4      -2.4010      1.00000
      5       0.0977      1.00000
      6       1.7019      1.00000
      7       2.4902      1.00000
      8       3.1495      0.89771
      9       4.3021     -0.00000
     10       5.4970     -0.00000
     11       6.0069     -0.00000
     12       6.3237     -0.00000
     13       7.0174     -0.00000
     14       8.1176     -0.00000
     15       8.5328     -0.00000
     16       8.9687      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7471      1.00000
      2      -5.8104      1.00000
      3      -4.3569      1.00000
      4      -2.4010      1.00000
      5       0.0977      1.00000
      6       1.7019      1.00000
      7       2.4902      1.00000
      8       3.1495      0.89784
      9       4.3021     -0.00000
     10       5.4970     -0.00000
     11       6.0069     -0.00000
     12       6.3238     -0.00000
     13       7.0175     -0.00000
     14       8.1174     -0.00000
     15       8.5449     -0.00000
     16       8.9686      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7471      1.00000
      2      -5.8104      1.00000
      3      -4.3569      1.00000
      4      -2.4010      1.00000
      5       0.0977      1.00000
      6       1.7019      1.00000
      7       2.4902      1.00000
      8       3.1496      0.89743
      9       4.3021     -0.00000
     10       5.4970     -0.00000
     11       6.0069     -0.00000
     12       6.3237     -0.00000
     13       7.0174     -0.00000
     14       8.1174     -0.00000
     15       8.5394     -0.00000
     16       8.9686      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7471      1.00000
      2      -5.8104      1.00000
      3      -4.3569      1.00000
      4      -2.4010      1.00000
      5       0.0977      1.00000
      6       1.7019      1.00000
      7       2.4902      1.00000
      8       3.1495      0.89771
      9       4.3021     -0.00000
     10       5.4970     -0.00000
     11       6.0069     -0.00000
     12       6.3238     -0.00000
     13       7.0175     -0.00000
     14       8.1174     -0.00000
     15       8.5479     -0.00000
     16       8.9686      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7471      1.00000
      2      -5.8104      1.00000
      3      -4.3569      1.00000
      4      -2.4010      1.00000
      5       0.0977      1.00000
      6       1.7019      1.00000
      7       2.4902      1.00000
      8       3.1496      0.89743
      9       4.3021     -0.00000
     10       5.4970     -0.00000
     11       6.0069     -0.00000
     12       6.3237     -0.00000
     13       7.0174     -0.00000
     14       8.1174     -0.00000
     15       8.5323     -0.00000
     16       8.9687      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7471      1.00000
      2      -5.8104      1.00000
      3      -4.3569      1.00000
      4      -2.4010      1.00000
      5       0.0977      1.00000
      6       1.7019      1.00000
      7       2.4902      1.00000
      8       3.1495      0.89784
      9       4.3021     -0.00000
     10       5.4970     -0.00000
     11       6.0069     -0.00000
     12       6.3237     -0.00000
     13       7.0174     -0.00000
     14       8.1176     -0.00000
     15       8.5333     -0.00000
     16       8.9688      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0883      1.00000
      2      -3.0444      1.00000
      3      -2.1585      1.00000
      4      -2.1377      1.00000
      5      -0.9515      1.00000
      6      -0.5233      1.00000
      7       1.0803      1.00000
      8       1.8116      1.00000
      9       3.8104     -0.00038
     10       3.9804     -0.00000
     11       5.2038     -0.00000
     12       6.1290     -0.00000
     13       6.3186     -0.00000
     14       6.7933     -0.00000
     15       7.7949     -0.00000
     16       9.0711      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0883      1.00000
      2      -3.0444      1.00000
      3      -2.1585      1.00000
      4      -2.1377      1.00000
      5      -0.9515      1.00000
      6      -0.5233      1.00000
      7       1.0803      1.00000
      8       1.8115      1.00000
      9       3.8103     -0.00038
     10       3.9804     -0.00000
     11       5.2038     -0.00000
     12       6.1290     -0.00000
     13       6.3186     -0.00000
     14       6.7934     -0.00000
     15       7.7949     -0.00000
     16       9.0697      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0883      1.00000
      2      -3.0444      1.00000
      3      -2.1585      1.00000
      4      -2.1377      1.00000
      5      -0.9515      1.00000
      6      -0.5233      1.00000
      7       1.0803      1.00000
      8       1.8116      1.00000
      9       3.8104     -0.00038
     10       3.9805     -0.00000
     11       5.2038     -0.00000
     12       6.1290     -0.00000
     13       6.3186     -0.00000
     14       6.7933     -0.00000
     15       7.7949     -0.00000
     16       9.0705      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6812      1.00000
      2      -2.7545      1.00000
      3      -1.3247      1.00000
      4       0.4292      1.00000
      5       0.5794      1.00000
      6       0.6107      1.00000
      7       1.3387      1.00000
      8       1.5320      1.00000
      9       2.7163      1.00037
     10       2.8184      1.00359
     11       4.1328     -0.00000
     12       4.8841     -0.00000
     13       5.5400     -0.00000
     14       5.7933     -0.00000
     15       7.5215     -0.00000
     16       7.5555     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6812      1.00000
      2      -2.7545      1.00000
      3      -1.3247      1.00000
      4       0.4292      1.00000
      5       0.5794      1.00000
      6       0.6107      1.00000
      7       1.3387      1.00000
      8       1.5320      1.00000
      9       2.7163      1.00037
     10       2.8184      1.00360
     11       4.1329     -0.00000
     12       4.8841     -0.00000
     13       5.5399     -0.00000
     14       5.7934     -0.00000
     15       7.5215     -0.00000
     16       7.5555     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6812      1.00000
      2      -2.7545      1.00000
      3      -1.3247      1.00000
      4       0.4292      1.00000
      5       0.5794      1.00000
      6       0.6107      1.00000
      7       1.3387      1.00000
      8       1.5320      1.00000
      9       2.7163      1.00037
     10       2.8184      1.00360
     11       4.1329     -0.00000
     12       4.8841     -0.00000
     13       5.5399     -0.00000
     14       5.7934     -0.00000
     15       7.5215     -0.00000
     16       7.5555     -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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.761  23.485   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880  -0.000   0.000   5.465  -0.000   0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.468  -0.000
  0.000   0.000   0.000   0.000   1.880   0.000  -0.000   5.465
  0.000   0.000   5.465  -0.000   0.000  15.755  -0.000   0.000
 -0.008  -0.014  -0.000   5.468  -0.000  -0.000  15.763  -0.000
  0.000   0.000   0.000  -0.000   5.465   0.000  -0.000  15.755
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.003   0.000   0.000  -0.010   0.000
 13.764  23.489   0.000  -0.005   0.000   0.000  -0.016   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.010  -0.016  -0.000   5.470  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.625 -61.760  -0.000   0.091  -0.000   0.000  -0.052   0.000
-61.760  32.989   0.000  -0.056   0.000  -0.000   0.029  -0.000
 -0.000   0.000   2.134   0.000   0.000  -0.331  -0.000  -0.000
  0.091  -0.056   0.000   1.649   0.000  -0.000  -0.254  -0.000
 -0.000   0.000   0.000   0.000   2.134  -0.000  -0.000  -0.331
  0.000  -0.000  -0.331  -0.000  -0.000   0.051   0.000   0.000
 -0.052   0.029  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.331   0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -2.339   1.235   0.000   0.380  -0.000  -0.000  -0.054   0.000
  1.235  -0.652  -0.000  -0.201   0.000   0.000   0.029  -0.000
  0.000  -0.000  -0.024  -0.000   0.000   0.004   0.000  -0.000
  0.380  -0.201  -0.000  -0.033  -0.000   0.000   0.005   0.000
 -0.000   0.000   0.000  -0.000  -0.024  -0.000   0.000   0.004
 -0.000   0.000   0.004   0.000  -0.000  -0.001  -0.000   0.000
 -0.054   0.029   0.000   0.005   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.004   0.000  -0.000  -0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.5756: real time     44.8897
    FORNL :  cpu time      0.3931: real time      0.3984
    FORCOR:  cpu time      1.9616: real time      1.9726
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.973E-05 -.255E-04 0.186E+03   0.436E-13 0.276E-13 -.184E+03   0.104E-04 0.283E-04 -.151E+01
   -.437E-05 -.158E-04 0.931E+02   -.305E-14 0.208E-14 -.936E+02   0.729E-05 0.180E-04 0.580E+00
   -.275E-05 -.197E-06 0.229E+01   -.161E-12 -.884E-13 -.212E+01   0.308E-05 0.541E-06 -.377E+00
   -.145E-04 -.134E-05 -.924E+02   0.164E-12 0.923E-13 0.929E+02   0.130E-04 0.868E-07 -.581E+00
   0.794E-05 0.171E-04 -.189E+03   -.529E-13 -.304E-13 0.187E+03   -.761E-05 -.173E-04 0.188E+01
 -----------------------------------------------------------------------------------------------
   -.236E-04 -.267E-04 0.105E-01   -.971E-14 0.313E-14 -.114E-12   0.261E-04 0.296E-04 -.101E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000002      0.190645
      0.00000      0.00000      2.33311         0.000002      0.000001      0.033061
      1.42873      0.82488      4.66621        -0.000001     -0.000001     -0.200554
      2.85746      1.64976      6.93403        -0.000002     -0.000002     -0.030232
      0.00000      0.00000      9.20598        -0.000000     -0.000001      0.007080
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000004     -0.000240


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92888134 eV

  energy  without entropy=      -13.92904035  energy(sigma->0) =      -13.92893434
 
 d Force = 0.8391481E-04[ 0.799E-04, 0.879E-04]  d Energy = 0.3599883E-02-0.352E-02
 d Force =-0.4803980E+00[-0.481E+00,-0.480E+00]  d Ewald  =-0.4803980E+00 0.103E-07


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


    POTLOK:  cpu time      1.9680: real time      1.9789


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.465E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8282
 eigenvalue spectrum of G is  1.8282


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


    WAVPRE:  cpu time      0.0060: real time      0.0659
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0292: real time      0.0293
    POTLOK:  cpu time      1.9666: real time      1.9781
    EDDIAG:  cpu time     63.9902: real time     64.5060
    CHARGE:  cpu time      0.1284: real time      0.1296
 writing wavefunctions
     LOOP+:  cpu time   4829.6975: real time   4869.0553


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


    POTLOK:  cpu time      0.7251: real time      0.7315
    SETDIJ:  cpu time      1.2398: real time      1.2449
    TRIAL :  cpu time     64.2758: real time     64.7976
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1288: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     66.3745: real time     66.9099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1129033E-02  (-0.5123363E-03)
 number of electron      15.0000000 magnetization      -0.2732933
 augmentation part        0.0007664 magnetization       0.0000623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       437.32235642
  -Hartree energ DENC   =      -735.25280055
  -exchange      EXHF   =        33.56325272
  -V(xc)+E(xc)   XCENC  =       -83.46798937
  PAW double counting   =    100604.47914098  -100503.53339166
  entropy T*S    EENTRO =         0.00051250
  eigenvalues    EBANDS =       -35.62020981
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92774446 eV

  energy without entropy =      -13.92825696  energy(sigma->0) =      -13.92791530
  exchange ACFDT corr.  =        -0.00356567  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7283
    SETDIJ:  cpu time      1.2405: real time      1.2456
    TRIAL :  cpu time     64.4520: real time     64.9804
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1288: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     66.5458: real time     67.0863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4190197E-03  (-0.4155814E-03)
 number of electron      15.0000000 magnetization      -0.2735107
 augmentation part        0.0007667 magnetization       0.0000666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       437.32235642
  -Hartree energ DENC   =      -735.48028720
  -exchange      EXHF   =        33.56422690
  -V(xc)+E(xc)   XCENC  =       -83.46769424
  PAW double counting   =    100604.31204546  -100503.36629973
  entropy T*S    EENTRO =         0.00052280
  eigenvalues    EBANDS =       -35.39440783
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92816348 eV

  energy without entropy =      -13.92868629  energy(sigma->0) =      -13.92833775
  exchange ACFDT corr.  =        -0.00356742  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7284
    SETDIJ:  cpu time      1.2418: real time      1.2470
    TRIAL :  cpu time     64.6029: real time     65.1277
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1282: real time      0.1294
    --------------------------------------------
      LOOP:  cpu time     66.6976: real time     67.2345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3362456E-03  (-0.2712344E-03)
 number of electron      15.0000000 magnetization      -0.2737413
 augmentation part        0.0007674 magnetization       0.0000704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       437.32235642
  -Hartree energ DENC   =      -735.58597292
  -exchange      EXHF   =        33.56497401
  -V(xc)+E(xc)   XCENC  =       -83.46750107
  PAW double counting   =    100602.33981599  -100501.39411303
  entropy T*S    EENTRO =         0.00054361
  eigenvalues    EBANDS =       -35.28996618
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92849973 eV

  energy without entropy =      -13.92904334  energy(sigma->0) =      -13.92868093
  exchange ACFDT corr.  =        -0.00356119  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2439: real time      1.2491
    TRIAL :  cpu time     64.3093: real time     64.8312
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     66.4066: real time     66.9405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2186892E-03  (-0.1479891E-03)
 number of electron      15.0000000 magnetization      -0.2739705
 augmentation part        0.0007688 magnetization       0.0000731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       437.32235642
  -Hartree energ DENC   =      -735.51838943
  -exchange      EXHF   =        33.56521037
  -V(xc)+E(xc)   XCENC  =       -83.46749311
  PAW double counting   =    100598.64451489  -100497.69881450
  entropy T*S    EENTRO =         0.00056856
  eigenvalues    EBANDS =       -35.35803092
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92871842 eV

  energy without entropy =      -13.92928698  energy(sigma->0) =      -13.92890794
  exchange ACFDT corr.  =        -0.00354586  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7288
    SETDIJ:  cpu time      1.2416: real time      1.2466
    TRIAL :  cpu time     64.2190: real time     64.7423
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     66.3141: real time     66.8495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1155606E-03  (-0.7716405E-04)
 number of electron      15.0000000 magnetization      -0.2741908
 augmentation part        0.0007710 magnetization       0.0000751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       437.32235642
  -Hartree energ DENC   =      -735.43411086
  -exchange      EXHF   =        33.56531353
  -V(xc)+E(xc)   XCENC  =       -83.46751601
  PAW double counting   =    100596.07210839  -100495.12640839
  entropy T*S    EENTRO =         0.00059334
  eigenvalues    EBANDS =       -35.44252988
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92883398 eV

  energy without entropy =      -13.92942732  energy(sigma->0) =      -13.92903176
  exchange ACFDT corr.  =        -0.00352674  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7293
    SETDIJ:  cpu time      1.2415: real time      1.2466
    TRIAL :  cpu time     64.2665: real time     64.7903
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1288: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     66.3625: real time     66.8982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6271401E-04  (-0.4677268E-04)
 number of electron      15.0000000 magnetization      -0.2743977
 augmentation part        0.0007737 magnetization       0.0000765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       437.32235642
  -Hartree energ DENC   =      -735.43311170
  -exchange      EXHF   =        33.56555264
  -V(xc)+E(xc)   XCENC  =       -83.46746275
  PAW double counting   =    100595.86423506  -100494.91852403
  entropy T*S    EENTRO =         0.00061705
  eigenvalues    EBANDS =       -35.44391993
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92889669 eV

  energy without entropy =      -13.92951375  energy(sigma->0) =      -13.92910238
  exchange ACFDT corr.  =        -0.00350793  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7289
    SETDIJ:  cpu time      1.2438: real time      1.2489
    TRIAL :  cpu time     64.3770: real time     64.9012
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1284: real time      0.1297
    --------------------------------------------
      LOOP:  cpu time     66.4743: real time     67.0106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3762245E-04  (-0.2645796E-04)
 number of electron      15.0000000 magnetization      -0.2745899
 augmentation part        0.0007765 magnetization       0.0000775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       437.32235642
  -Hartree energ DENC   =      -735.48027769
  -exchange      EXHF   =        33.56583774
  -V(xc)+E(xc)   XCENC  =       -83.46737416
  PAW double counting   =    100597.23911864  -100496.29341408
  entropy T*S    EENTRO =         0.00063983
  eigenvalues    EBANDS =       -35.39718248
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92893432 eV

  energy without entropy =      -13.92957415  energy(sigma->0) =      -13.92914759
  exchange ACFDT corr.  =        -0.00349021  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7285
    SETDIJ:  cpu time      1.2413: real time      1.2464
    TRIAL :  cpu time     64.2931: real time     64.8197
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1286: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     66.3878: real time     66.9263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2190156E-04  (-0.1766624E-04)
 number of electron      15.0000000 magnetization      -0.2747667
 augmentation part        0.0007792 magnetization       0.0000780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       437.32235642
  -Hartree energ DENC   =      -735.50640176
  -exchange      EXHF   =        33.56600220
  -V(xc)+E(xc)   XCENC  =       -83.46732250
  PAW double counting   =    100598.73440004  -100497.78868184
  entropy T*S    EENTRO =         0.00066154
  eigenvalues    EBANDS =       -35.37133284
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92895622 eV

  energy without entropy =      -13.92961776  energy(sigma->0) =      -13.92917673
  exchange ACFDT corr.  =        -0.00347312  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7284
    SETDIJ:  cpu time      1.2407: real time      1.2460
    TRIAL :  cpu time     64.4383: real time     64.9604
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1284: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     66.5323: real time     67.0666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1512036E-04  (-0.1183168E-04)
 number of electron      15.0000000 magnetization      -0.2749274
 augmentation part        0.0007816 magnetization       0.0000783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       437.32235642
  -Hartree energ DENC   =      -735.49595534
  -exchange      EXHF   =        33.56603015
  -V(xc)+E(xc)   XCENC  =       -83.46732069
  PAW double counting   =    100599.75897760  -100498.81323980
  entropy T*S    EENTRO =         0.00068168
  eigenvalues    EBANDS =       -35.38186545
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92897134 eV

  energy without entropy =      -13.92965302  energy(sigma->0) =      -13.92919856
  exchange ACFDT corr.  =        -0.00345668  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7287
    SETDIJ:  cpu time      1.2445: real time      1.2495
    TRIAL :  cpu time     64.3301: real time     64.8531
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     63.8098: real time     64.3304
    CHARGE:  cpu time      0.1284: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time    130.2381: real time    131.2936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9980969E-05  (-0.7486110E-05)
 number of electron      15.0000000 magnetization      -0.2750726
 augmentation part        0.0007841 magnetization       0.0000786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       437.32235642
  -Hartree energ DENC   =      -735.47781057
  -exchange      EXHF   =        33.56604302
  -V(xc)+E(xc)   XCENC  =       -83.46733441
  PAW double counting   =    100600.73960127  -100499.79386593
  entropy T*S    EENTRO =         0.00069984
  eigenvalues    EBANDS =       -35.40001350
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92898132 eV

  energy without entropy =      -13.92968116  energy(sigma->0) =      -13.92921460
  exchange ACFDT corr.  =        -0.00344150  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9348


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7831       2 -69.6969       3 -69.8036       4 -69.6943       5 -69.7809
 
 
 
 E-fermi :   3.2593     XC(G=0):  -5.0900     alpha+bet : -8.9779

 Fermi energy:         3.2593352620

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9441      1.00000
      2      -9.9514      1.00000
      3      -8.5663      1.00000
      4      -6.6067      1.00000
      5      -4.0965      1.00000
      6      -1.3827      1.00000
      7       1.9310      1.00000
      8       4.8327     -0.00000
      9       5.3870     -0.00000
     10       7.9581     -0.00000
     11       8.0899     -0.00000
     12      11.9422      0.00000
     13      12.2760      0.00000
     14      15.9740      0.00000
     15      16.0182      0.00000
     16      16.0565      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3330      1.00000
      2      -9.3382      1.00000
      3      -7.9500      1.00000
      4      -5.9834      1.00000
      5      -3.4588      1.00000
      6      -0.7603      1.00000
      7       2.5538      1.00000
      8       5.3624     -0.00000
      9       5.8975     -0.00000
     10       8.4239     -0.00000
     11       8.5471     -0.00000
     12      10.5681      0.00000
     13      11.2048      0.00000
     14      12.3261      0.00000
     15      12.4451      0.00000
     16      12.9133      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3330      1.00000
      2      -9.3382      1.00000
      3      -7.9500      1.00000
      4      -5.9834      1.00000
      5      -3.4588      1.00000
      6      -0.7603      1.00000
      7       2.5538      1.00000
      8       5.3624     -0.00000
      9       5.8975     -0.00000
     10       8.4239     -0.00000
     11       8.5471     -0.00000
     12      10.5681      0.00000
     13      11.2048      0.00000
     14      12.3261      0.00000
     15      12.4451      0.00000
     16      12.9133      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3330      1.00000
      2      -9.3382      1.00000
      3      -7.9500      1.00000
      4      -5.9834      1.00000
      5      -3.4588      1.00000
      6      -0.7603      1.00000
      7       2.5538      1.00000
      8       5.3624     -0.00000
      9       5.8975     -0.00000
     10       8.4239     -0.00000
     11       8.5471     -0.00000
     12      10.5681      0.00000
     13      11.2048      0.00000
     14      12.3261      0.00000
     15      12.4451      0.00000
     16      12.9133      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4985      1.00000
      2      -7.4963      1.00000
      3      -6.1001      1.00000
      4      -4.1173      1.00000
      5      -1.5749      1.00000
      6       1.0434      1.00000
      7       3.8277     -0.00022
      8       4.7428     -0.00000
      9       5.5276     -0.00000
     10       6.6029     -0.00000
     11       7.1506     -0.00000
     12       7.4807     -0.00000
     13       8.4369     -0.00000
     14       9.9282      0.00000
     15      10.1877      0.00000
     16      10.5624      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4985      1.00000
      2      -7.4963      1.00000
      3      -6.1001      1.00000
      4      -4.1173      1.00000
      5      -1.5749      1.00000
      6       1.0434      1.00000
      7       3.8277     -0.00022
      8       4.7428     -0.00000
      9       5.5276     -0.00000
     10       6.6029     -0.00000
     11       7.1506     -0.00000
     12       7.4807     -0.00000
     13       8.4369     -0.00000
     14       9.9282      0.00000
     15      10.1877      0.00000
     16      10.5625      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4985      1.00000
      2      -7.4963      1.00000
      3      -6.1001      1.00000
      4      -4.1173      1.00000
      5      -1.5749      1.00000
      6       1.0434      1.00000
      7       3.8277     -0.00022
      8       4.7428     -0.00000
      9       5.5276     -0.00000
     10       6.6029     -0.00000
     11       7.1506     -0.00000
     12       7.4807     -0.00000
     13       8.4369     -0.00000
     14       9.9282      0.00000
     15      10.1877      0.00000
     16      10.5624      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4302      1.00000
      2      -4.4167      1.00000
      3      -3.0234      1.00000
      4      -1.1761      1.00000
      5      -1.0827      1.00000
      6      -0.1703      1.00000
      7       1.1335      1.00000
      8       2.0838      1.00000
      9       3.4447     -0.01525
     10       4.2099     -0.00000
     11       5.7999     -0.00000
     12       7.1896     -0.00000
     13       8.0714     -0.00000
     14       9.5628      0.00000
     15       9.9752      0.00000
     16      10.5384      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4302      1.00000
      2      -4.4167      1.00000
      3      -3.0234      1.00000
      4      -1.1761      1.00000
      5      -1.0827      1.00000
      6      -0.1703      1.00000
      7       1.1335      1.00000
      8       2.0838      1.00000
      9       3.4447     -0.01525
     10       4.2099     -0.00000
     11       5.7999     -0.00000
     12       7.1896     -0.00000
     13       8.0714     -0.00000
     14       9.5628      0.00000
     15       9.9752      0.00000
     16      10.4987      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4302      1.00000
      2      -4.4167      1.00000
      3      -3.0234      1.00000
      4      -1.1761      1.00000
      5      -1.0827      1.00000
      6      -0.1703      1.00000
      7       1.1335      1.00000
      8       2.0838      1.00000
      9       3.4447     -0.01525
     10       4.2099     -0.00000
     11       5.7999     -0.00000
     12       7.1896     -0.00000
     13       8.0714     -0.00000
     14       9.5628      0.00000
     15       9.9752      0.00000
     16      10.4315      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1106      1.00000
      2      -8.1112      1.00000
      3      -6.7175      1.00000
      4      -4.7393      1.00000
      5      -2.1957      1.00000
      6       0.4626      1.00000
      7       3.6957     -0.00430
      8       6.2390     -0.00000
      9       6.8398     -0.00000
     10       7.7885     -0.00000
     11       7.9131     -0.00000
     12       8.5522     -0.00000
     13       8.7375      0.00000
     14       9.5451      0.00000
     15       9.7352      0.00000
     16       9.8025      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1106      1.00000
      2      -8.1112      1.00000
      3      -6.7175      1.00000
      4      -4.7393      1.00000
      5      -2.1957      1.00000
      6       0.4626      1.00000
      7       3.6957     -0.00430
      8       6.2390     -0.00000
      9       6.8398     -0.00000
     10       7.7885     -0.00000
     11       7.9131     -0.00000
     12       8.5522     -0.00000
     13       8.7374      0.00000
     14       9.5451      0.00000
     15       9.7365      0.00000
     16       9.7983      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1106      1.00000
      2      -8.1112      1.00000
      3      -6.7175      1.00000
      4      -4.7393      1.00000
      5      -2.1957      1.00000
      6       0.4626      1.00000
      7       3.6957     -0.00430
      8       6.2390     -0.00000
      9       6.8398     -0.00000
     10       7.7885     -0.00000
     11       7.9131     -0.00000
     12       8.5522     -0.00000
     13       8.7374      0.00000
     14       9.5451      0.00000
     15       9.7373      0.00000
     16       9.8023      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6619      1.00000
      2      -5.6535      1.00000
      3      -4.2538      1.00000
      4      -2.2723      1.00000
      5       0.1958      1.00000
      6       1.7772      1.00000
      7       2.6112      1.00002
      8       3.4534     -0.02094
      9       4.4127     -0.00000
     10       5.5786     -0.00000
     11       6.1339     -0.00000
     12       6.4554     -0.00000
     13       7.1454     -0.00000
     14       8.1920     -0.00000
     15       8.6349     -0.00000
     16       9.0030      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6619      1.00000
      2      -5.6535      1.00000
      3      -4.2538      1.00000
      4      -2.2723      1.00000
      5       0.1958      1.00000
      6       1.7772      1.00000
      7       2.6112      1.00002
      8       3.4534     -0.02095
      9       4.4127     -0.00000
     10       5.5786     -0.00000
     11       6.1339     -0.00000
     12       6.4554     -0.00000
     13       7.1454     -0.00000
     14       8.1919     -0.00000
     15       8.6370     -0.00000
     16       9.0032      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6619      1.00000
      2      -5.6535      1.00000
      3      -4.2538      1.00000
      4      -2.2723      1.00000
      5       0.1958      1.00000
      6       1.7772      1.00000
      7       2.6112      1.00002
      8       3.4534     -0.02092
      9       4.4127     -0.00000
     10       5.5786     -0.00000
     11       6.1339     -0.00000
     12       6.4554     -0.00000
     13       7.1454     -0.00000
     14       8.1917     -0.00000
     15       8.6480     -0.00000
     16       9.0031      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6619      1.00000
      2      -5.6535      1.00000
      3      -4.2538      1.00000
      4      -2.2723      1.00000
      5       0.1958      1.00000
      6       1.7772      1.00000
      7       2.6112      1.00002
      8       3.4534     -0.02094
      9       4.4127     -0.00000
     10       5.5786     -0.00000
     11       6.1339     -0.00000
     12       6.4554     -0.00000
     13       7.1454     -0.00000
     14       8.1918     -0.00000
     15       8.6354     -0.00000
     16       9.0031      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6619      1.00000
      2      -5.6535      1.00000
      3      -4.2538      1.00000
      4      -2.2723      1.00000
      5       0.1958      1.00000
      6       1.7772      1.00000
      7       2.6112      1.00002
      8       3.4534     -0.02092
      9       4.4127     -0.00000
     10       5.5786     -0.00000
     11       6.1339     -0.00000
     12       6.4554     -0.00000
     13       7.1454     -0.00000
     14       8.1917     -0.00000
     15       8.6345     -0.00000
     16       9.0032      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6619      1.00000
      2      -5.6535      1.00000
      3      -4.2538      1.00000
      4      -2.2723      1.00000
      5       0.1958      1.00000
      6       1.7772      1.00000
      7       2.6112      1.00002
      8       3.4534     -0.02095
      9       4.4127     -0.00000
     10       5.5786     -0.00000
     11       6.1339     -0.00000
     12       6.4554     -0.00000
     13       7.1454     -0.00000
     14       8.1920     -0.00000
     15       8.6368     -0.00000
     16       9.0030      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9948      1.00000
      2      -2.9598      1.00000
      3      -1.9966      1.00000
      4      -1.9550      1.00000
      5      -0.8513      1.00000
      6      -0.4186      1.00000
      7       1.1584      1.00000
      8       2.0145      1.00000
      9       3.9240     -0.00001
     10       4.0856     -0.00000
     11       5.2844     -0.00000
     12       6.2549     -0.00000
     13       6.5138     -0.00000
     14       7.0087     -0.00000
     15       7.8797     -0.00000
     16       9.1726      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9948      1.00000
      2      -2.9598      1.00000
      3      -1.9966      1.00000
      4      -1.9550      1.00000
      5      -0.8513      1.00000
      6      -0.4186      1.00000
      7       1.1584      1.00000
      8       2.0145      1.00000
      9       3.9240     -0.00001
     10       4.0856     -0.00000
     11       5.2844     -0.00000
     12       6.2549     -0.00000
     13       6.5138     -0.00000
     14       7.0087     -0.00000
     15       7.8797     -0.00000
     16       9.1726      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9948      1.00000
      2      -2.9598      1.00000
      3      -1.9966      1.00000
      4      -1.9550      1.00000
      5      -0.8513      1.00000
      6      -0.4186      1.00000
      7       1.1584      1.00000
      8       2.0144      1.00000
      9       3.9240     -0.00001
     10       4.0856     -0.00000
     11       5.2844     -0.00000
     12       6.2549     -0.00000
     13       6.5138     -0.00000
     14       7.0087     -0.00000
     15       7.8797     -0.00000
     16       9.1726      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5952      1.00000
      2      -2.5925      1.00000
      3      -1.2237      1.00000
      4       0.5415      1.00000
      5       0.6530      1.00000
      6       0.6981      1.00000
      7       1.4624      1.00000
      8       1.6844      1.00000
      9       2.7974      1.00260
     10       2.9224      1.01912
     11       4.3032     -0.00000
     12       4.9978     -0.00000
     13       5.6922     -0.00000
     14       5.9960     -0.00000
     15       7.6363     -0.00000
     16       7.6598     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5952      1.00000
      2      -2.5925      1.00000
      3      -1.2237      1.00000
      4       0.5415      1.00000
      5       0.6531      1.00000
      6       0.6981      1.00000
      7       1.4624      1.00000
      8       1.6844      1.00000
      9       2.7974      1.00260
     10       2.9224      1.01911
     11       4.3032     -0.00000
     12       4.9978     -0.00000
     13       5.6922     -0.00000
     14       5.9960     -0.00000
     15       7.6363     -0.00000
     16       7.6598     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5952      1.00000
      2      -2.5925      1.00000
      3      -1.2237      1.00000
      4       0.5415      1.00000
      5       0.6531      1.00000
      6       0.6981      1.00000
      7       1.4624      1.00000
      8       1.6844      1.00000
      9       2.7974      1.00260
     10       2.9224      1.01911
     11       4.3032     -0.00000
     12       4.9978     -0.00000
     13       5.6923     -0.00000
     14       5.9960     -0.00000
     15       7.6363     -0.00000
     16       7.6598     -0.00000
 Fermi energy:         3.2593352620

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0340      1.00000
      2     -10.0889      1.00000
      3      -8.6623      1.00000
      4      -6.7295      1.00000
      5      -4.1995      1.00000
      6      -1.5675      1.00000
      7       1.8444      1.00000
      8       4.7651     -0.00000
      9       5.3622     -0.00000
     10       7.9194     -0.00000
     11       8.0388     -0.00000
     12      11.8896      0.00000
     13      12.2362      0.00000
     14      15.9131      0.00000
     15      15.9434      0.00000
     16      15.9730      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4240      1.00000
      2      -9.4782      1.00000
      3      -8.0478      1.00000
      4      -6.1099      1.00000
      5      -3.5653      1.00000
      6      -0.9537      1.00000
      7       2.4640      1.00000
      8       5.2914     -0.00000
      9       5.8729     -0.00000
     10       8.3818     -0.00000
     11       8.5007     -0.00000
     12      10.4927      0.00000
     13      11.0809      0.00000
     14      12.2540      0.00000
     15      12.3853      0.00000
     16      12.8612      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4240      1.00000
      2      -9.4782      1.00000
      3      -8.0478      1.00000
      4      -6.1099      1.00000
      5      -3.5653      1.00000
      6      -0.9537      1.00000
      7       2.4640      1.00000
      8       5.2914     -0.00000
      9       5.8729     -0.00000
     10       8.3818     -0.00000
     11       8.5007     -0.00000
     12      10.4927      0.00000
     13      11.0809      0.00000
     14      12.2540      0.00000
     15      12.3853      0.00000
     16      12.8612      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4240      1.00000
      2      -9.4782      1.00000
      3      -8.0478      1.00000
      4      -6.1099      1.00000
      5      -3.5653      1.00000
      6      -0.9537      1.00000
      7       2.4640      1.00000
      8       5.2914     -0.00000
      9       5.8729     -0.00000
     10       8.3818     -0.00000
     11       8.5007     -0.00000
     12      10.4927      0.00000
     13      11.0810      0.00000
     14      12.2540      0.00000
     15      12.3853      0.00000
     16      12.8612      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5928      1.00000
      2      -7.6450      1.00000
      3      -6.2026      1.00000
      4      -4.2526      1.00000
      5      -1.6844      1.00000
      6       0.8495      1.00000
      7       3.7465     -0.00153
      8       4.5845     -0.00000
      9       5.3618     -0.00000
     10       6.5114     -0.00000
     11       7.0666     -0.00000
     12       7.4436     -0.00000
     13       8.3150     -0.00000
     14       9.8847      0.00000
     15      10.1129      0.00000
     16      10.5009      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5928      1.00000
      2      -7.6450      1.00000
      3      -6.2026      1.00000
      4      -4.2526      1.00000
      5      -1.6844      1.00000
      6       0.8495      1.00000
      7       3.7465     -0.00153
      8       4.5845     -0.00000
      9       5.3618     -0.00000
     10       6.5114     -0.00000
     11       7.0666     -0.00000
     12       7.4436     -0.00000
     13       8.3150     -0.00000
     14       9.8847      0.00000
     15      10.1129      0.00000
     16      10.5009      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5928      1.00000
      2      -7.6450      1.00000
      3      -6.2026      1.00000
      4      -4.2526      1.00000
      5      -1.6844      1.00000
      6       0.8495      1.00000
      7       3.7465     -0.00153
      8       4.5846     -0.00000
      9       5.3618     -0.00000
     10       6.5114     -0.00000
     11       7.0666     -0.00000
     12       7.4436     -0.00000
     13       8.3150     -0.00000
     14       9.8847      0.00000
     15      10.1129      0.00000
     16      10.5009      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5309      1.00000
      2      -4.5827      1.00000
      3      -3.1315      1.00000
      4      -1.2948      1.00000
      5      -1.2042      1.00000
      6      -0.3320      1.00000
      7       1.0484      1.00000
      8       1.8959      1.00000
      9       3.2762      0.42561
     10       3.9956     -0.00000
     11       5.6869     -0.00000
     12       7.0961     -0.00000
     13       7.9178     -0.00000
     14       9.4951      0.00000
     15       9.9459      0.00000
     16      10.2084      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5309      1.00000
      2      -4.5827      1.00000
      3      -3.1315      1.00000
      4      -1.2948      1.00000
      5      -1.2042      1.00000
      6      -0.3320      1.00000
      7       1.0484      1.00000
      8       1.8959      1.00000
      9       3.2762      0.42565
     10       3.9956     -0.00000
     11       5.6869     -0.00000
     12       7.0961     -0.00000
     13       7.9178     -0.00000
     14       9.4951      0.00000
     15       9.9458      0.00000
     16      10.2084      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5309      1.00000
      2      -4.5827      1.00000
      3      -3.1315      1.00000
      4      -1.2948      1.00000
      5      -1.2042      1.00000
      6      -0.3320      1.00000
      7       1.0484      1.00000
      8       1.8959      1.00000
      9       3.2762      0.42553
     10       3.9956     -0.00000
     11       5.6869     -0.00000
     12       7.0961     -0.00000
     13       7.9178     -0.00000
     14       9.4951      0.00000
     15       9.9459      0.00000
     16      10.2411      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2036      1.00000
      2      -8.2566      1.00000
      3      -6.8185      1.00000
      4      -4.8718      1.00000
      5      -2.3064      1.00000
      6       0.2596      1.00000
      7       3.6016     -0.01807
      8       6.1516     -0.00000
      9       6.8198     -0.00000
     10       7.7125     -0.00000
     11       7.8395     -0.00000
     12       8.3975     -0.00000
     13       8.5845     -0.00000
     14       9.4839      0.00000
     15       9.6664      0.00000
     16       9.7253      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2036      1.00000
      2      -8.2566      1.00000
      3      -6.8185      1.00000
      4      -4.8718      1.00000
      5      -2.3064      1.00000
      6       0.2596      1.00000
      7       3.6016     -0.01807
      8       6.1516     -0.00000
      9       6.8198     -0.00000
     10       7.7125     -0.00000
     11       7.8395     -0.00000
     12       8.3975     -0.00000
     13       8.5845     -0.00000
     14       9.4839      0.00000
     15       9.6655      0.00000
     16       9.7241      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2036      1.00000
      2      -8.2566      1.00000
      3      -6.8185      1.00000
      4      -4.8718      1.00000
      5      -2.3064      1.00000
      6       0.2596      1.00000
      7       3.6016     -0.01807
      8       6.1516     -0.00000
      9       6.8198     -0.00000
     10       7.7125     -0.00000
     11       7.8395     -0.00000
     12       8.3975     -0.00000
     13       8.5845     -0.00000
     14       9.4840      0.00000
     15       9.6658      0.00000
     16       9.7343      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7588      1.00000
      2      -5.8098      1.00000
      3      -4.3582      1.00000
      4      -2.4093      1.00000
      5       0.0983      1.00000
      6       1.6924      1.00000
      7       2.4881      1.00000
      8       3.1478      0.89835
      9       4.3009     -0.00000
     10       5.4919     -0.00000
     11       5.9978     -0.00000
     12       6.3230     -0.00000
     13       7.0196     -0.00000
     14       8.1166     -0.00000
     15       8.5304     -0.00000
     16       8.9689      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7588      1.00000
      2      -5.8098      1.00000
      3      -4.3582      1.00000
      4      -2.4093      1.00000
      5       0.0983      1.00000
      6       1.6924      1.00000
      7       2.4881      1.00000
      8       3.1478      0.89841
      9       4.3008     -0.00000
     10       5.4919     -0.00000
     11       5.9978     -0.00000
     12       6.3230     -0.00000
     13       7.0196     -0.00000
     14       8.1164     -0.00000
     15       8.5404     -0.00000
     16       8.9689      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7588      1.00000
      2      -5.8098      1.00000
      3      -4.3582      1.00000
      4      -2.4092      1.00000
      5       0.0983      1.00000
      6       1.6924      1.00000
      7       2.4881      1.00000
      8       3.1479      0.89823
      9       4.3009     -0.00000
     10       5.4919     -0.00000
     11       5.9978     -0.00000
     12       6.3230     -0.00000
     13       7.0196     -0.00000
     14       8.1164     -0.00000
     15       8.5358     -0.00000
     16       8.9688      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7588      1.00000
      2      -5.8098      1.00000
      3      -4.3582      1.00000
      4      -2.4092      1.00000
      5       0.0983      1.00000
      6       1.6924      1.00000
      7       2.4881      1.00000
      8       3.1478      0.89835
      9       4.3008     -0.00000
     10       5.4919     -0.00000
     11       5.9978     -0.00000
     12       6.3230     -0.00000
     13       7.0196     -0.00000
     14       8.1164     -0.00000
     15       8.5426     -0.00000
     16       8.9689      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7588      1.00000
      2      -5.8098      1.00000
      3      -4.3582      1.00000
      4      -2.4092      1.00000
      5       0.0983      1.00000
      6       1.6924      1.00000
      7       2.4881      1.00000
      8       3.1479      0.89823
      9       4.3009     -0.00000
     10       5.4919     -0.00000
     11       5.9978     -0.00000
     12       6.3230     -0.00000
     13       7.0196     -0.00000
     14       8.1164     -0.00000
     15       8.5300     -0.00000
     16       8.9689      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7588      1.00000
      2      -5.8098      1.00000
      3      -4.3582      1.00000
      4      -2.4093      1.00000
      5       0.0983      1.00000
      6       1.6924      1.00000
      7       2.4881      1.00000
      8       3.1478      0.89841
      9       4.3008     -0.00000
     10       5.4919     -0.00000
     11       5.9978     -0.00000
     12       6.3230     -0.00000
     13       7.0196     -0.00000
     14       8.1166     -0.00000
     15       8.5309     -0.00000
     16       8.9689      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0997      1.00000
      2      -3.0567      1.00000
      3      -2.1563      1.00000
      4      -2.1385      1.00000
      5      -0.9533      1.00000
      6      -0.5246      1.00000
      7       1.0727      1.00000
      8       1.8024      1.00000
      9       3.8109     -0.00034
     10       3.9799     -0.00000
     11       5.1962     -0.00000
     12       6.1277     -0.00000
     13       6.3138     -0.00000
     14       6.7929     -0.00000
     15       7.7939     -0.00000
     16       9.0768      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0997      1.00000
      2      -3.0567      1.00000
      3      -2.1563      1.00000
      4      -2.1386      1.00000
      5      -0.9533      1.00000
      6      -0.5246      1.00000
      7       1.0727      1.00000
      8       1.8024      1.00000
      9       3.8109     -0.00034
     10       3.9799     -0.00000
     11       5.1962     -0.00000
     12       6.1277     -0.00000
     13       6.3138     -0.00000
     14       6.7929     -0.00000
     15       7.7939     -0.00000
     16       9.0756      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0997      1.00000
      2      -3.0567      1.00000
      3      -2.1563      1.00000
      4      -2.1385      1.00000
      5      -0.9533      1.00000
      6      -0.5246      1.00000
      7       1.0727      1.00000
      8       1.8024      1.00000
      9       3.8109     -0.00034
     10       3.9799     -0.00000
     11       5.1962     -0.00000
     12       6.1277     -0.00000
     13       6.3138     -0.00000
     14       6.7929     -0.00000
     15       7.7939     -0.00000
     16       9.0763      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6930      1.00000
      2      -2.7538      1.00000
      3      -1.3259      1.00000
      4       0.4225      1.00000
      5       0.5669      1.00000
      6       0.5986      1.00000
      7       1.3418      1.00000
      8       1.5312      1.00000
      9       2.7156      1.00041
     10       2.8170      1.00381
     11       4.1326     -0.00000
     12       4.8768     -0.00000
     13       5.5319     -0.00000
     14       5.7910     -0.00000
     15       7.5218     -0.00000
     16       7.5569     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6930      1.00000
      2      -2.7538      1.00000
      3      -1.3259      1.00000
      4       0.4225      1.00000
      5       0.5669      1.00000
      6       0.5986      1.00000
      7       1.3418      1.00000
      8       1.5312      1.00000
      9       2.7156      1.00041
     10       2.8170      1.00381
     11       4.1326     -0.00000
     12       4.8768     -0.00000
     13       5.5319     -0.00000
     14       5.7910     -0.00000
     15       7.5218     -0.00000
     16       7.5569     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6930      1.00000
      2      -2.7538      1.00000
      3      -1.3259      1.00000
      4       0.4225      1.00000
      5       0.5669      1.00000
      6       0.5986      1.00000
      7       1.3418      1.00000
      8       1.5312      1.00000
      9       2.7156      1.00041
     10       2.8170      1.00381
     11       4.1326     -0.00000
     12       4.8768     -0.00000
     13       5.5319     -0.00000
     14       5.7910     -0.00000
     15       7.5218     -0.00000
     16       7.5569     -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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.761  23.485   0.000  -0.005  -0.000   0.000  -0.014  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.465  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.468  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.465
  0.000   0.000   5.465  -0.000   0.000  15.755  -0.000   0.000
 -0.008  -0.014  -0.000   5.468  -0.000  -0.000  15.763  -0.000
 -0.000  -0.000   0.000  -0.000   5.465   0.000  -0.000  15.755
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.003   0.000   0.000  -0.010   0.000
 13.764  23.489   0.000  -0.005   0.000   0.000  -0.016   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.010  -0.016  -0.000   5.470  -0.000  -0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.628 -61.761  -0.000   0.093  -0.000   0.000  -0.052   0.000
-61.761  32.990   0.000  -0.058   0.000  -0.000   0.029  -0.000
 -0.000   0.000   2.135   0.000   0.000  -0.331  -0.000  -0.000
  0.093  -0.058   0.000   1.649   0.000  -0.000  -0.254  -0.000
 -0.000   0.000   0.000   0.000   2.135  -0.000  -0.000  -0.331
  0.000  -0.000  -0.331  -0.000  -0.000   0.051   0.000   0.000
 -0.052   0.029  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.331   0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -2.449   1.293   0.000   0.395  -0.000  -0.000  -0.056   0.000
  1.293  -0.683  -0.000  -0.209   0.000   0.000   0.030  -0.000
  0.000  -0.000  -0.024  -0.000   0.000   0.004   0.000  -0.000
  0.395  -0.209  -0.000  -0.034  -0.000   0.000   0.005   0.000
 -0.000   0.000   0.000  -0.000  -0.024  -0.000   0.000   0.004
 -0.000   0.000   0.004   0.000  -0.000  -0.001  -0.000   0.000
 -0.056   0.030   0.000   0.005   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.004   0.000  -0.000  -0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.5258: real time     44.8373
    FORNL :  cpu time      0.3940: real time      0.3989
    FORCOR:  cpu time      1.9618: real time      1.9729
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.556E-05 -.763E-05 0.186E+03   0.436E-13 0.276E-13 -.184E+03   0.747E-05 0.104E-04 -.151E+01
   -.615E-06 -.161E-04 0.932E+02   -.329E-14 0.215E-14 -.938E+02   -.321E-07 0.158E-04 0.574E+00
   -.629E-05 0.108E-04 0.243E+01   -.155E-12 -.902E-13 -.224E+01   0.859E-05 -.106E-04 -.427E+00
   -.290E-04 0.104E-04 -.927E+02   0.160E-12 0.931E-13 0.932E+02   0.408E-04 -.912E-05 -.490E+00
   -.241E-05 0.807E-05 -.189E+03   -.547E-13 -.295E-13 0.187E+03   0.530E-05 -.953E-05 0.186E+01
 -----------------------------------------------------------------------------------------------
   -.460E-04 0.645E-05 0.717E-02   -.971E-14 0.313E-14 -.568E-13   0.621E-04 -.308E-05 0.299E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002      0.000002      0.183200
      0.00000      0.00000      2.33311        -0.000004     -0.000001      0.028286
      1.42873      0.82488      4.66621        -0.000002     -0.000000     -0.226994
      2.85746      1.64976      6.92599         0.000008      0.000001      0.016699
      0.00000      0.00000      9.20259        -0.000000     -0.000002     -0.001190
 -----------------------------------------------------------------------------------
    total drift:                                0.000018      0.000003      0.010916


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92898132 eV

  energy  without entropy=      -13.92968116  energy(sigma->0) =      -13.92921460
 
 d Force = 0.4445563E-04[-0.130E-03, 0.219E-03]  d Energy = 0.9998064E-04-0.555E-04
 d Force =-0.1383210E+01[-0.138E+01,-0.138E+01]  d Ewald  =-0.1383210E+01 0.232E-06


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


    POTLOK:  cpu time      1.9679: real time      1.9791


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.135E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.3802
 eigenvalue spectrum of G is  2.3802  2.3802


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


    WAVPRE:  cpu time      0.0060: real time      0.0661
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0295: real time      0.0296
    POTLOK:  cpu time      1.9651: real time      1.9768
    EDDIAG:  cpu time     63.8574: real time     64.3820
    CHARGE:  cpu time      0.1283: real time      0.1294
 writing wavefunctions
     LOOP+:  cpu time    843.4920: real time    850.4902


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


    POTLOK:  cpu time      0.7244: real time      0.7301
    SETDIJ:  cpu time      1.2470: real time      1.2525
    TRIAL :  cpu time     64.1783: real time     64.7039
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1283: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     66.2830: real time     66.8219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8099187E-04  (-0.8648803E-04)
 number of electron      15.0000000 magnetization      -0.2757265
 augmentation part        0.0007746 magnetization       0.0000838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.91304794
  -Hartree energ DENC   =      -735.25619350
  -exchange      EXHF   =        33.56576632
  -V(xc)+E(xc)   XCENC  =       -83.46743305
  PAW double counting   =    100591.01068926  -100490.06486134
  entropy T*S    EENTRO =         0.00085882
  eigenvalues    EBANDS =       -35.21213538
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92889035 eV

  energy without entropy =      -13.92974917  energy(sigma->0) =      -13.92917662
  exchange ACFDT corr.  =        -0.00331336  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7287
    SETDIJ:  cpu time      1.2468: real time      1.2519
    TRIAL :  cpu time     64.3401: real time     64.8638
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1287: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     66.4403: real time     66.9765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5560435E-04  (-0.3892909E-04)
 number of electron      15.0000000 magnetization      -0.2757528
 augmentation part        0.0007749 magnetization       0.0000829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.91304794
  -Hartree energ DENC   =      -735.07957284
  -exchange      EXHF   =        33.56516193
  -V(xc)+E(xc)   XCENC  =       -83.46764830
  PAW double counting   =    100588.70874163  -100487.76289230
  entropy T*S    EENTRO =         0.00087179
  eigenvalues    EBANDS =       -35.38802707
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92894595 eV

  energy without entropy =      -13.92981774  energy(sigma->0) =      -13.92923655
  exchange ACFDT corr.  =        -0.00330189  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2436: real time      1.2490
    TRIAL :  cpu time     64.5304: real time     65.0618
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1287: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     66.6273: real time     67.1710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2555767E-04  (-0.3016685E-04)
 number of electron      15.0000000 magnetization      -0.2757894
 augmentation part        0.0007749 magnetization       0.0000825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.91304794
  -Hartree energ DENC   =      -734.99694999
  -exchange      EXHF   =        33.56478237
  -V(xc)+E(xc)   XCENC  =       -83.46777767
  PAW double counting   =    100587.82148709  -100486.87564176
  entropy T*S    EENTRO =         0.00088109
  eigenvalues    EBANDS =       -35.47017553
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92897151 eV

  energy without entropy =      -13.92985259  energy(sigma->0) =      -13.92926520
  exchange ACFDT corr.  =        -0.00329094  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7279
    SETDIJ:  cpu time      1.2437: real time      1.2488
    TRIAL :  cpu time     64.6461: real time     65.1772
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1284: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     66.7425: real time     67.2855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2135725E-04  (-0.1294201E-04)
 number of electron      15.0000000 magnetization      -0.2758274
 augmentation part        0.0007751 magnetization       0.0000821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.91304794
  -Hartree energ DENC   =      -735.04890806
  -exchange      EXHF   =        33.56479476
  -V(xc)+E(xc)   XCENC  =       -83.46776291
  PAW double counting   =    100589.04213651  -100488.09630091
  entropy T*S    EENTRO =         0.00088984
  eigenvalues    EBANDS =       -35.41826552
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92899286 eV

  energy without entropy =      -13.92988270  energy(sigma->0) =      -13.92928948
  exchange ACFDT corr.  =        -0.00328340  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7292
    SETDIJ:  cpu time      1.2438: real time      1.2489
    TRIAL :  cpu time     64.3673: real time     64.8933
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     63.8036: real time     64.3245
    CHARGE:  cpu time      0.1282: real time      0.1294
    --------------------------------------------
      LOOP:  cpu time    130.2685: real time    131.3275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6496673E-05  (-0.2980933E-05)
 number of electron      15.0000000 magnetization      -0.2758645
 augmentation part        0.0007757 magnetization       0.0000817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.91304794
  -Hartree energ DENC   =      -735.11410669
  -exchange      EXHF   =        33.56489521
  -V(xc)+E(xc)   XCENC  =       -83.46771629
  PAW double counting   =    100591.10923952  -100490.16342633
  entropy T*S    EENTRO =         0.00089940
  eigenvalues    EBANDS =       -35.35321455
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92899936 eV

  energy without entropy =      -13.92989876  energy(sigma->0) =      -13.92929916
  exchange ACFDT corr.  =        -0.00327657  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0201


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7855       2 -69.6914       3 -69.7963       4 -69.6906       5 -69.7816
 
 
 
 E-fermi :   3.2595     XC(G=0):  -5.0901     alpha+bet : -8.9779

 Fermi energy:         3.2595486400

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9364      1.00000
      2      -9.9496      1.00000
      3      -8.5645      1.00000
      4      -6.6032      1.00000
      5      -4.0955      1.00000
      6      -1.3806      1.00000
      7       1.9308      1.00000
      8       4.8320     -0.00000
      9       5.3836     -0.00000
     10       7.9562     -0.00000
     11       8.0887     -0.00000
     12      11.9420      0.00000
     13      12.2746      0.00000
     14      15.9822      0.00000
     15      16.0233      0.00000
     16      16.0555      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3253      1.00000
      2      -9.3364      1.00000
      3      -7.9482      1.00000
      4      -5.9799      1.00000
      5      -3.4578      1.00000
      6      -0.7582      1.00000
      7       2.5535      1.00000
      8       5.3618     -0.00000
      9       5.8942     -0.00000
     10       8.4223     -0.00000
     11       8.5461     -0.00000
     12      10.5753      0.00000
     13      11.2062      0.00000
     14      12.3273      0.00000
     15      12.4450      0.00000
     16      12.9130      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3253      1.00000
      2      -9.3364      1.00000
      3      -7.9482      1.00000
      4      -5.9799      1.00000
      5      -3.4578      1.00000
      6      -0.7582      1.00000
      7       2.5535      1.00000
      8       5.3618     -0.00000
      9       5.8942     -0.00000
     10       8.4223     -0.00000
     11       8.5461     -0.00000
     12      10.5753      0.00000
     13      11.2062      0.00000
     14      12.3273      0.00000
     15      12.4450      0.00000
     16      12.9130      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3253      1.00000
      2      -9.3364      1.00000
      3      -7.9482      1.00000
      4      -5.9799      1.00000
      5      -3.4578      1.00000
      6      -0.7582      1.00000
      7       2.5535      1.00000
      8       5.3618     -0.00000
      9       5.8942     -0.00000
     10       8.4223     -0.00000
     11       8.5461     -0.00000
     12      10.5753      0.00000
     13      11.2062      0.00000
     14      12.3273      0.00000
     15      12.4450      0.00000
     16      12.9130      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4908      1.00000
      2      -7.4946      1.00000
      3      -6.0983      1.00000
      4      -4.1137      1.00000
      5      -1.5738      1.00000
      6       1.0457      1.00000
      7       3.8317     -0.00021
      8       4.7456     -0.00000
      9       5.5289     -0.00000
     10       6.6051     -0.00000
     11       7.1502     -0.00000
     12       7.4776     -0.00000
     13       8.4403     -0.00000
     14       9.9268      0.00000
     15      10.1868      0.00000
     16      10.5635      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4908      1.00000
      2      -7.4946      1.00000
      3      -6.0983      1.00000
      4      -4.1137      1.00000
      5      -1.5738      1.00000
      6       1.0457      1.00000
      7       3.8317     -0.00021
      8       4.7456     -0.00000
      9       5.5289     -0.00000
     10       6.6051     -0.00000
     11       7.1502     -0.00000
     12       7.4776     -0.00000
     13       8.4403     -0.00000
     14       9.9268      0.00000
     15      10.1868      0.00000
     16      10.5636      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4908      1.00000
      2      -7.4946      1.00000
      3      -6.0983      1.00000
      4      -4.1137      1.00000
      5      -1.5738      1.00000
      6       1.0457      1.00000
      7       3.8317     -0.00021
      8       4.7456     -0.00000
      9       5.5289     -0.00000
     10       6.6051     -0.00000
     11       7.1502     -0.00000
     12       7.4776     -0.00000
     13       8.4403     -0.00000
     14       9.9268      0.00000
     15      10.1868      0.00000
     16      10.5635      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4224      1.00000
      2      -4.4150      1.00000
      3      -3.0216      1.00000
      4      -1.1706      1.00000
      5      -1.0766      1.00000
      6      -0.1690      1.00000
      7       1.1348      1.00000
      8       2.0851      1.00000
      9       3.4484     -0.01710
     10       4.2121     -0.00000
     11       5.8011     -0.00000
     12       7.1895     -0.00000
     13       8.0732     -0.00000
     14       9.5624      0.00000
     15       9.9722      0.00000
     16      10.5396      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4224      1.00000
      2      -4.4150      1.00000
      3      -3.0216      1.00000
      4      -1.1706      1.00000
      5      -1.0766      1.00000
      6      -0.1690      1.00000
      7       1.1348      1.00000
      8       2.0851      1.00000
      9       3.4484     -0.01710
     10       4.2121     -0.00000
     11       5.8011     -0.00000
     12       7.1895     -0.00000
     13       8.0732     -0.00000
     14       9.5624      0.00000
     15       9.9722      0.00000
     16      10.4990      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4224      1.00000
      2      -4.4150      1.00000
      3      -3.0216      1.00000
      4      -1.1706      1.00000
      5      -1.0766      1.00000
      6      -0.1690      1.00000
      7       1.1348      1.00000
      8       2.0850      1.00000
      9       3.4484     -0.01710
     10       4.2121     -0.00000
     11       5.8011     -0.00000
     12       7.1895     -0.00000
     13       8.0732     -0.00000
     14       9.5624      0.00000
     15       9.9722      0.00000
     16      10.4304      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1029      1.00000
      2      -8.1095      1.00000
      3      -6.7157      1.00000
      4      -4.7357      1.00000
      5      -2.1946      1.00000
      6       0.4648      1.00000
      7       3.6958     -0.00433
      8       6.2393     -0.00000
      9       6.8375     -0.00000
     10       7.7934     -0.00000
     11       7.9196     -0.00000
     12       8.5546     -0.00000
     13       8.7382      0.00000
     14       9.5460      0.00000
     15       9.7350      0.00000
     16       9.8018      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1029      1.00000
      2      -8.1095      1.00000
      3      -6.7157      1.00000
      4      -4.7357      1.00000
      5      -2.1946      1.00000
      6       0.4648      1.00000
      7       3.6958     -0.00433
      8       6.2393     -0.00000
      9       6.8375     -0.00000
     10       7.7934     -0.00000
     11       7.9196     -0.00000
     12       8.5546     -0.00000
     13       8.7382      0.00000
     14       9.5461      0.00000
     15       9.7361      0.00000
     16       9.7980      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1029      1.00000
      2      -8.1095      1.00000
      3      -6.7157      1.00000
      4      -4.7357      1.00000
      5      -2.1946      1.00000
      6       0.4648      1.00000
      7       3.6958     -0.00433
      8       6.2393     -0.00000
      9       6.8375     -0.00000
     10       7.7934     -0.00000
     11       7.9196     -0.00000
     12       8.5546     -0.00000
     13       8.7382      0.00000
     14       9.5461      0.00000
     15       9.7368      0.00000
     16       9.8018      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6541      1.00000
      2      -5.6518      1.00000
      3      -4.2520      1.00000
      4      -2.2686      1.00000
      5       0.1972      1.00000
      6       1.7840      1.00000
      7       2.6136      1.00002
      8       3.4552     -0.02167
      9       4.4146     -0.00000
     10       5.5831     -0.00000
     11       6.1382     -0.00000
     12       6.4570     -0.00000
     13       7.1465     -0.00000
     14       8.1937     -0.00000
     15       8.6352     -0.00000
     16       8.9999      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6541      1.00000
      2      -5.6518      1.00000
      3      -4.2520      1.00000
      4      -2.2686      1.00000
      5       0.1972      1.00000
      6       1.7840      1.00000
      7       2.6136      1.00002
      8       3.4552     -0.02168
      9       4.4146     -0.00000
     10       5.5831     -0.00000
     11       6.1382     -0.00000
     12       6.4570     -0.00000
     13       7.1465     -0.00000
     14       8.1936     -0.00000
     15       8.6370     -0.00000
     16       9.0000      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6541      1.00000
      2      -5.6518      1.00000
      3      -4.2520      1.00000
      4      -2.2686      1.00000
      5       0.1972      1.00000
      6       1.7840      1.00000
      7       2.6136      1.00002
      8       3.4552     -0.02167
      9       4.4146     -0.00000
     10       5.5831     -0.00000
     11       6.1382     -0.00000
     12       6.4570     -0.00000
     13       7.1465     -0.00000
     14       8.1936     -0.00000
     15       8.6467     -0.00000
     16       8.9999      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6541      1.00000
      2      -5.6518      1.00000
      3      -4.2520      1.00000
      4      -2.2686      1.00000
      5       0.1972      1.00000
      6       1.7840      1.00000
      7       2.6136      1.00002
      8       3.4552     -0.02167
      9       4.4146     -0.00000
     10       5.5831     -0.00000
     11       6.1382     -0.00000
     12       6.4570     -0.00000
     13       7.1465     -0.00000
     14       8.1936     -0.00000
     15       8.6356     -0.00000
     16       9.0000      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6541      1.00000
      2      -5.6518      1.00000
      3      -4.2520      1.00000
      4      -2.2686      1.00000
      5       0.1972      1.00000
      6       1.7840      1.00000
      7       2.6136      1.00002
      8       3.4552     -0.02167
      9       4.4146     -0.00000
     10       5.5831     -0.00000
     11       6.1382     -0.00000
     12       6.4570     -0.00000
     13       7.1465     -0.00000
     14       8.1936     -0.00000
     15       8.6349     -0.00000
     16       9.0000      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6541      1.00000
      2      -5.6518      1.00000
      3      -4.2520      1.00000
      4      -2.2686      1.00000
      5       0.1972      1.00000
      6       1.7840      1.00000
      7       2.6136      1.00002
      8       3.4552     -0.02168
      9       4.4146     -0.00000
     10       5.5831     -0.00000
     11       6.1382     -0.00000
     12       6.4570     -0.00000
     13       7.1465     -0.00000
     14       8.1938     -0.00000
     15       8.6368     -0.00000
     16       8.9999      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9872      1.00000
      2      -2.9518      1.00000
      3      -1.9955      1.00000
      4      -1.9526      1.00000
      5      -0.8490      1.00000
      6      -0.4173      1.00000
      7       1.1616      1.00000
      8       2.0181      1.00000
      9       3.9246     -0.00001
     10       4.0882     -0.00000
     11       5.2903     -0.00000
     12       6.2565     -0.00000
     13       6.5159     -0.00000
     14       7.0102     -0.00000
     15       7.8815     -0.00000
     16       9.1724      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9872      1.00000
      2      -2.9518      1.00000
      3      -1.9955      1.00000
      4      -1.9526      1.00000
      5      -0.8490      1.00000
      6      -0.4173      1.00000
      7       1.1616      1.00000
      8       2.0181      1.00000
      9       3.9246     -0.00001
     10       4.0882     -0.00000
     11       5.2903     -0.00000
     12       6.2565     -0.00000
     13       6.5159     -0.00000
     14       7.0102     -0.00000
     15       7.8815     -0.00000
     16       9.1724      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9872      1.00000
      2      -2.9518      1.00000
      3      -1.9955      1.00000
      4      -1.9526      1.00000
      5      -0.8490      1.00000
      6      -0.4173      1.00000
      7       1.1616      1.00000
      8       2.0181      1.00000
      9       3.9246     -0.00001
     10       4.0882     -0.00000
     11       5.2903     -0.00000
     12       6.2565     -0.00000
     13       6.5159     -0.00000
     14       7.0102     -0.00000
     15       7.8815     -0.00000
     16       9.1724      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5875      1.00000
      2      -2.5908      1.00000
      3      -1.2219      1.00000
      4       0.5453      1.00000
      5       0.6611      1.00000
      6       0.7059      1.00000
      7       1.4635      1.00000
      8       1.6866      1.00000
      9       2.7979      1.00258
     10       2.9240      1.01926
     11       4.3046     -0.00000
     12       5.0010     -0.00000
     13       5.6961     -0.00000
     14       5.9978     -0.00000
     15       7.6371     -0.00000
     16       7.6610     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5875      1.00000
      2      -2.5908      1.00000
      3      -1.2219      1.00000
      4       0.5453      1.00000
      5       0.6611      1.00000
      6       0.7059      1.00000
      7       1.4635      1.00000
      8       1.6866      1.00000
      9       2.7979      1.00258
     10       2.9240      1.01926
     11       4.3046     -0.00000
     12       5.0010     -0.00000
     13       5.6961     -0.00000
     14       5.9978     -0.00000
     15       7.6371     -0.00000
     16       7.6610     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5875      1.00000
      2      -2.5908      1.00000
      3      -1.2219      1.00000
      4       0.5453      1.00000
      5       0.6611      1.00000
      6       0.7059      1.00000
      7       1.4635      1.00000
      8       1.6866      1.00000
      9       2.7979      1.00258
     10       2.9240      1.01925
     11       4.3046     -0.00000
     12       5.0010     -0.00000
     13       5.6961     -0.00000
     14       5.9978     -0.00000
     15       7.6371     -0.00000
     16       7.6610     -0.00000
 Fermi energy:         3.2595486400

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0266      1.00000
      2     -10.0875      1.00000
      3      -8.6605      1.00000
      4      -6.7264      1.00000
      5      -4.1989      1.00000
      6      -1.5664      1.00000
      7       1.8438      1.00000
      8       4.7643     -0.00000
      9       5.3587     -0.00000
     10       7.9174     -0.00000
     11       8.0375     -0.00000
     12      11.8891      0.00000
     13      12.2347      0.00000
     14      15.9208      0.00000
     15      15.9476      0.00000
     16      15.9767      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4166      1.00000
      2      -9.4769      1.00000
      3      -8.0461      1.00000
      4      -6.1067      1.00000
      5      -3.5647      1.00000
      6      -0.9526      1.00000
      7       2.4635      1.00000
      8       5.2905     -0.00000
      9       5.8694     -0.00000
     10       8.3801     -0.00000
     11       8.4995     -0.00000
     12      10.4996      0.00000
     13      11.0820      0.00000
     14      12.2552      0.00000
     15      12.3849      0.00000
     16      12.8606      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4166      1.00000
      2      -9.4769      1.00000
      3      -8.0461      1.00000
      4      -6.1067      1.00000
      5      -3.5647      1.00000
      6      -0.9526      1.00000
      7       2.4635      1.00000
      8       5.2905     -0.00000
      9       5.8694     -0.00000
     10       8.3801     -0.00000
     11       8.4995     -0.00000
     12      10.4996      0.00000
     13      11.0820      0.00000
     14      12.2552      0.00000
     15      12.3849      0.00000
     16      12.8606      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4166      1.00000
      2      -9.4769      1.00000
      3      -8.0461      1.00000
      4      -6.1067      1.00000
      5      -3.5647      1.00000
      6      -0.9526      1.00000
      7       2.4635      1.00000
      8       5.2905     -0.00000
      9       5.8694     -0.00000
     10       8.3801     -0.00000
     11       8.4995     -0.00000
     12      10.4996      0.00000
     13      11.0820      0.00000
     14      12.2552      0.00000
     15      12.3849      0.00000
     16      12.8606      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5854      1.00000
      2      -7.6437      1.00000
      3      -6.2009      1.00000
      4      -4.2493      1.00000
      5      -1.6837      1.00000
      6       0.8507      1.00000
      7       3.7501     -0.00149
      8       4.5867     -0.00000
      9       5.3626     -0.00000
     10       6.5138     -0.00000
     11       7.0660     -0.00000
     12       7.4402     -0.00000
     13       8.3182     -0.00000
     14       9.8832      0.00000
     15      10.1117      0.00000
     16      10.5019      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5854      1.00000
      2      -7.6437      1.00000
      3      -6.2009      1.00000
      4      -4.2493      1.00000
      5      -1.6837      1.00000
      6       0.8507      1.00000
      7       3.7501     -0.00149
      8       4.5867     -0.00000
      9       5.3626     -0.00000
     10       6.5138     -0.00000
     11       7.0659     -0.00000
     12       7.4402     -0.00000
     13       8.3182     -0.00000
     14       9.8832      0.00000
     15      10.1117      0.00000
     16      10.5019      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5854      1.00000
      2      -7.6437      1.00000
      3      -6.2009      1.00000
      4      -4.2493      1.00000
      5      -1.6837      1.00000
      6       0.8507      1.00000
      7       3.7501     -0.00149
      8       4.5867     -0.00000
      9       5.3626     -0.00000
     10       6.5138     -0.00000
     11       7.0660     -0.00000
     12       7.4402     -0.00000
     13       8.3182     -0.00000
     14       9.8832      0.00000
     15      10.1117      0.00000
     16      10.5019      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5234      1.00000
      2      -4.5814      1.00000
      3      -3.1296      1.00000
      4      -1.2903      1.00000
      5      -1.1976      1.00000
      6      -0.3309      1.00000
      7       1.0497      1.00000
      8       1.8964      1.00000
      9       3.2798      0.42178
     10       3.9967     -0.00000
     11       5.6878     -0.00000
     12       7.0957     -0.00000
     13       7.9188     -0.00000
     14       9.4945      0.00000
     15       9.9427      0.00000
     16      10.2158      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5234      1.00000
      2      -4.5814      1.00000
      3      -3.1296      1.00000
      4      -1.2903      1.00000
      5      -1.1976      1.00000
      6      -0.3309      1.00000
      7       1.0497      1.00000
      8       1.8964      1.00000
      9       3.2798      0.42181
     10       3.9967     -0.00000
     11       5.6878     -0.00000
     12       7.0957     -0.00000
     13       7.9188     -0.00000
     14       9.4945      0.00000
     15       9.9426      0.00000
     16      10.2158      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5234      1.00000
      2      -4.5814      1.00000
      3      -3.1296      1.00000
      4      -1.2903      1.00000
      5      -1.1976      1.00000
      6      -0.3309      1.00000
      7       1.0497      1.00000
      8       1.8964      1.00000
      9       3.2798      0.42173
     10       3.9967     -0.00000
     11       5.6878     -0.00000
     12       7.0957     -0.00000
     13       7.9188     -0.00000
     14       9.4945      0.00000
     15       9.9426      0.00000
     16      10.2450      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1962      1.00000
      2      -8.2553      1.00000
      3      -6.8167      1.00000
      4      -4.8686      1.00000
      5      -2.3058      1.00000
      6       0.2607      1.00000
      7       3.6013     -0.01832
      8       6.1515     -0.00000
      9       6.8173     -0.00000
     10       7.7173     -0.00000
     11       7.8455     -0.00000
     12       8.3996     -0.00000
     13       8.5847     -0.00000
     14       9.4854      0.00000
     15       9.6656      0.00000
     16       9.7245      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1962      1.00000
      2      -8.2553      1.00000
      3      -6.8167      1.00000
      4      -4.8686      1.00000
      5      -2.3058      1.00000
      6       0.2607      1.00000
      7       3.6013     -0.01832
      8       6.1515     -0.00000
      9       6.8173     -0.00000
     10       7.7173     -0.00000
     11       7.8455     -0.00000
     12       8.3996     -0.00000
     13       8.5847     -0.00000
     14       9.4854      0.00000
     15       9.6648      0.00000
     16       9.7234      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1962      1.00000
      2      -8.2553      1.00000
      3      -6.8167      1.00000
      4      -4.8686      1.00000
      5      -2.3058      1.00000
      6       0.2607      1.00000
      7       3.6013     -0.01832
      8       6.1515     -0.00000
      9       6.8173     -0.00000
     10       7.7173     -0.00000
     11       7.8455     -0.00000
     12       8.3996     -0.00000
     13       8.5847     -0.00000
     14       9.4854      0.00000
     15       9.6651      0.00000
     16       9.7329      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7514      1.00000
      2      -5.8085      1.00000
      3      -4.3564      1.00000
      4      -2.4058      1.00000
      5       0.0994      1.00000
      6       1.6989      1.00000
      7       2.4899      1.00000
      8       3.1481      0.90197
      9       4.3028     -0.00000
     10       5.4960     -0.00000
     11       6.0021     -0.00000
     12       6.3240     -0.00000
     13       7.0204     -0.00000
     14       8.1184     -0.00000
     15       8.5300     -0.00000
     16       8.9655      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7514      1.00000
      2      -5.8085      1.00000
      3      -4.3564      1.00000
      4      -2.4058      1.00000
      5       0.0994      1.00000
      6       1.6989      1.00000
      7       2.4899      1.00000
      8       3.1481      0.90201
      9       4.3028     -0.00000
     10       5.4960     -0.00000
     11       6.0021     -0.00000
     12       6.3240     -0.00000
     13       7.0204     -0.00000
     14       8.1183     -0.00000
     15       8.5385     -0.00000
     16       8.9655      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7514      1.00000
      2      -5.8085      1.00000
      3      -4.3564      1.00000
      4      -2.4058      1.00000
      5       0.0994      1.00000
      6       1.6989      1.00000
      7       2.4899      1.00000
      8       3.1481      0.90191
      9       4.3028     -0.00000
     10       5.4960     -0.00000
     11       6.0021     -0.00000
     12       6.3240     -0.00000
     13       7.0204     -0.00000
     14       8.1183     -0.00000
     15       8.5346     -0.00000
     16       8.9655      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7514      1.00000
      2      -5.8085      1.00000
      3      -4.3564      1.00000
      4      -2.4058      1.00000
      5       0.0994      1.00000
      6       1.6989      1.00000
      7       2.4899      1.00000
      8       3.1481      0.90197
      9       4.3028     -0.00000
     10       5.4960     -0.00000
     11       6.0021     -0.00000
     12       6.3240     -0.00000
     13       7.0204     -0.00000
     14       8.1183     -0.00000
     15       8.5406     -0.00000
     16       8.9655      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7514      1.00000
      2      -5.8085      1.00000
      3      -4.3564      1.00000
      4      -2.4058      1.00000
      5       0.0994      1.00000
      6       1.6989      1.00000
      7       2.4899      1.00000
      8       3.1481      0.90191
      9       4.3028     -0.00000
     10       5.4960     -0.00000
     11       6.0021     -0.00000
     12       6.3240     -0.00000
     13       7.0204     -0.00000
     14       8.1183     -0.00000
     15       8.5295     -0.00000
     16       8.9655      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7514      1.00000
      2      -5.8085      1.00000
      3      -4.3564      1.00000
      4      -2.4059      1.00000
      5       0.0994      1.00000
      6       1.6989      1.00000
      7       2.4899      1.00000
      8       3.1481      0.90201
      9       4.3028     -0.00000
     10       5.4960     -0.00000
     11       6.0021     -0.00000
     12       6.3240     -0.00000
     13       7.0204     -0.00000
     14       8.1184     -0.00000
     15       8.5303     -0.00000
     16       8.9656      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0924      1.00000
      2      -3.0491      1.00000
      3      -2.1558      1.00000
      4      -2.1366      1.00000
      5      -0.9510      1.00000
      6      -0.5230      1.00000
      7       1.0760      1.00000
      8       1.8054      1.00000
      9       3.8112     -0.00034
     10       3.9822     -0.00000
     11       5.2018     -0.00000
     12       6.1289     -0.00000
     13       6.3148     -0.00000
     14       6.7934     -0.00000
     15       7.7959     -0.00000
     16       9.0761      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0924      1.00000
      2      -3.0491      1.00000
      3      -2.1558      1.00000
      4      -2.1366      1.00000
      5      -0.9510      1.00000
      6      -0.5230      1.00000
      7       1.0760      1.00000
      8       1.8054      1.00000
      9       3.8112     -0.00034
     10       3.9822     -0.00000
     11       5.2018     -0.00000
     12       6.1289     -0.00000
     13       6.3148     -0.00000
     14       6.7934     -0.00000
     15       7.7959     -0.00000
     16       9.0751      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0924      1.00000
      2      -3.0491      1.00000
      3      -2.1557      1.00000
      4      -2.1366      1.00000
      5      -0.9510      1.00000
      6      -0.5230      1.00000
      7       1.0760      1.00000
      8       1.8054      1.00000
      9       3.8112     -0.00034
     10       3.9822     -0.00000
     11       5.2018     -0.00000
     12       6.1289     -0.00000
     13       6.3148     -0.00000
     14       6.7934     -0.00000
     15       7.7959     -0.00000
     16       9.0756      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6856      1.00000
      2      -2.7525      1.00000
      3      -1.3240      1.00000
      4       0.4259      1.00000
      5       0.5747      1.00000
      6       0.6062      1.00000
      7       1.3427      1.00000
      8       1.5330      1.00000
      9       2.7163      1.00041
     10       2.8187      1.00382
     11       4.1332     -0.00000
     12       4.8798     -0.00000
     13       5.5351     -0.00000
     14       5.7918     -0.00000
     15       7.5220     -0.00000
     16       7.5578     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6856      1.00000
      2      -2.7525      1.00000
      3      -1.3240      1.00000
      4       0.4259      1.00000
      5       0.5747      1.00000
      6       0.6062      1.00000
      7       1.3427      1.00000
      8       1.5330      1.00000
      9       2.7163      1.00041
     10       2.8187      1.00382
     11       4.1332     -0.00000
     12       4.8798     -0.00000
     13       5.5351     -0.00000
     14       5.7918     -0.00000
     15       7.5220     -0.00000
     16       7.5578     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6856      1.00000
      2      -2.7525      1.00000
      3      -1.3240      1.00000
      4       0.4259      1.00000
      5       0.5747      1.00000
      6       0.6062      1.00000
      7       1.3427      1.00000
      8       1.5330      1.00000
      9       2.7163      1.00041
     10       2.8187      1.00382
     11       4.1332     -0.00000
     12       4.8798     -0.00000
     13       5.5351     -0.00000
     14       5.7919     -0.00000
     15       7.5220     -0.00000
     16       7.5578     -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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.761  23.485  -0.000  -0.005  -0.000  -0.000  -0.014   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.465  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.468  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.465
 -0.000  -0.000   5.465  -0.000   0.000  15.755  -0.000   0.000
 -0.008  -0.014  -0.000   5.468  -0.000  -0.000  15.763  -0.000
 -0.000   0.000   0.000  -0.000   5.465   0.000  -0.000  15.755
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 13.764  23.489  -0.000  -0.006  -0.000  -0.000  -0.016   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.006  -0.000   1.881  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.010  -0.016  -0.000   5.470  -0.000  -0.000  15.768  -0.000
 -0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.621 -61.758  -0.000   0.093   0.000   0.000  -0.052  -0.000
-61.758  32.988   0.000  -0.057  -0.000  -0.000   0.029   0.000
 -0.000   0.000   2.134   0.000  -0.000  -0.331  -0.000   0.000
  0.093  -0.057   0.000   1.649   0.000  -0.000  -0.254  -0.000
  0.000  -0.000  -0.000   0.000   2.134   0.000  -0.000  -0.331
  0.000  -0.000  -0.331  -0.000   0.000   0.051   0.000  -0.000
 -0.052   0.029  -0.000  -0.254  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.331  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -2.462   1.300   0.000   0.399  -0.000  -0.000  -0.057   0.000
  1.300  -0.686  -0.000  -0.212   0.000   0.000   0.030  -0.000
  0.000  -0.000  -0.024  -0.000   0.000   0.004   0.000  -0.000
  0.399  -0.212  -0.000  -0.034  -0.000   0.000   0.005   0.000
 -0.000   0.000   0.000  -0.000  -0.024  -0.000   0.000   0.004
 -0.000   0.000   0.004   0.000  -0.000  -0.001  -0.000   0.000
 -0.057   0.030   0.000   0.005   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.004   0.000  -0.000  -0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.5636: real time     44.8780
    FORNL :  cpu time      0.3937: real time      0.3986
    FORCOR:  cpu time      1.9638: real time      1.9749
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.254E-05 -.177E-05 0.186E+03   0.436E-13 0.276E-13 -.184E+03   0.334E-05 0.312E-05 -.151E+01
   -.976E-06 -.595E-05 0.932E+02   -.291E-14 0.229E-14 -.937E+02   -.501E-07 0.634E-05 0.575E+00
   0.149E-04 -.160E-04 0.239E+01   -.157E-12 -.928E-13 -.220E+01   -.149E-04 0.161E-04 -.413E+00
   -.111E-05 0.437E-05 -.926E+02   0.161E-12 0.103E-12 0.931E+02   0.547E-05 -.494E-05 -.528E+00
   0.191E-05 0.417E-05 -.189E+03   -.545E-13 -.367E-13 0.187E+03   -.110E-05 -.547E-05 0.186E+01
 -----------------------------------------------------------------------------------------------
   0.135E-04 -.153E-04 0.202E-01   -.971E-14 0.313E-14 0.000E+00   -.722E-05 0.152E-04 -.194E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000001      0.193883
      0.00000      0.00000      2.33311        -0.000002      0.000000      0.040800
      1.42873      0.82488      4.66621        -0.000001     -0.000000     -0.219615
      2.85746      1.64976      6.92834         0.000003     -0.000000     -0.007086
      0.00000      0.00000      9.20360        -0.000000     -0.000001     -0.007982
 -----------------------------------------------------------------------------------
    total drift:                                0.000006      0.000000     -0.000526


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92899936 eV

  energy  without entropy=      -13.92989876  energy(sigma->0) =      -13.92929916
 
 d Force = 0.6629955E-05[-0.248E-04, 0.380E-04]  d Energy = 0.1804311E-04-0.114E-04
 d Force = 0.4093085E+00[ 0.409E+00, 0.409E+00]  d Ewald  = 0.4093085E+00-0.592E-08


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


    POTLOK:  cpu time      1.9700: real time      1.9810


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.550E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.9481
 eigenvalue spectrum of G is  5.9481  5.9481


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


    WAVPRE:  cpu time      0.0060: real time      0.0741
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0292: real time      0.0294
    POTLOK:  cpu time      1.9667: real time      1.9786
    EDDIAG:  cpu time     64.0376: real time     64.5620
    CHARGE:  cpu time      0.1281: real time      0.1293
 writing wavefunctions
     LOOP+:  cpu time    511.7434: real time    516.2697


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


    POTLOK:  cpu time      0.7239: real time      0.7296
    SETDIJ:  cpu time      1.2447: real time      1.2501
    TRIAL :  cpu time     64.4140: real time     64.9339
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1289: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     66.5164: real time     67.0495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1100914E-03  (-0.2742380E-03)
 number of electron      15.0000000 magnetization      -0.2760610
 augmentation part        0.0007756 magnetization       0.0000830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87647653
  -Hartree energ DENC   =      -734.67602699
  -exchange      EXHF   =        33.56352755
  -V(xc)+E(xc)   XCENC  =       -83.46825256
  PAW double counting   =    100585.87492560  -100484.92906205
  entropy T*S    EENTRO =         0.00096041
  eigenvalues    EBANDS =       -35.75281874
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92888277 eV

  energy without entropy =      -13.92984318  energy(sigma->0) =      -13.92920291
  exchange ACFDT corr.  =        -0.00321282  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2436: real time      1.2486
    TRIAL :  cpu time     64.6148: real time     65.1408
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1284: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     66.7114: real time     67.2494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1037389E-03  (-0.1085677E-04)
 number of electron      15.0000000 magnetization      -0.2760771
 augmentation part        0.0007748 magnetization       0.0000831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87647653
  -Hartree energ DENC   =      -735.05311391
  -exchange      EXHF   =        33.56464242
  -V(xc)+E(xc)   XCENC  =       -83.46782881
  PAW double counting   =    100591.05669524  -100490.11087235
  entropy T*S    EENTRO =         0.00095772
  eigenvalues    EBANDS =       -35.37733029
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92898651 eV

  energy without entropy =      -13.92994423  energy(sigma->0) =      -13.92930575
  exchange ACFDT corr.  =        -0.00321812  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7292
    SETDIJ:  cpu time      1.2447: real time      1.2498
    TRIAL :  cpu time     64.6268: real time     65.1554
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1286: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     66.7252: real time     67.2663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1523776E-04  (-0.4608929E-04)
 number of electron      15.0000000 magnetization      -0.2760941
 augmentation part        0.0007751 magnetization       0.0000827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87647653
  -Hartree energ DENC   =      -735.23378574
  -exchange      EXHF   =        33.56525024
  -V(xc)+E(xc)   XCENC  =       -83.46759931
  PAW double counting   =    100594.09299224  -100493.14719602
  entropy T*S    EENTRO =         0.00096201
  eigenvalues    EBANDS =       -35.19745119
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92897127 eV

  energy without entropy =      -13.92993328  energy(sigma->0) =      -13.92929194
  exchange ACFDT corr.  =        -0.00322007  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7292
    SETDIJ:  cpu time      1.2446: real time      1.2502
    TRIAL :  cpu time     64.3756: real time     64.9033
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1284: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     66.4743: real time     67.0144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2139104E-04  (-0.2552654E-04)
 number of electron      15.0000000 magnetization      -0.2761003
 augmentation part        0.0007761 magnetization       0.0000822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87647653
  -Hartree energ DENC   =      -735.12752198
  -exchange      EXHF   =        33.56502959
  -V(xc)+E(xc)   XCENC  =       -83.46768071
  PAW double counting   =    100593.73341280  -100492.78760464
  entropy T*S    EENTRO =         0.00097076
  eigenvalues    EBANDS =       -35.30345050
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92899267 eV

  energy without entropy =      -13.92996342  energy(sigma->0) =      -13.92931625
  exchange ACFDT corr.  =        -0.00321497  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7283
    SETDIJ:  cpu time      1.2447: real time      1.2503
    TRIAL :  cpu time     64.3100: real time     64.8374
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.0404: real time     64.5629
    CHARGE:  cpu time      0.1283: real time      0.1295
    --------------------------------------------
      LOOP:  cpu time    130.4484: real time    131.5106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7065450E-05  (-0.1096261E-05)
 number of electron      15.0000000 magnetization      -0.2761095
 augmentation part        0.0007770 magnetization       0.0000819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87647653
  -Hartree energ DENC   =      -734.98840496
  -exchange      EXHF   =        33.56463716
  -V(xc)+E(xc)   XCENC  =       -83.46781286
  PAW double counting   =    100593.02191600  -100492.07609813
  entropy T*S    EENTRO =         0.00097586
  eigenvalues    EBANDS =       -35.44209786
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92899973 eV

  energy without entropy =      -13.92997559  energy(sigma->0) =      -13.92932502
  exchange ACFDT corr.  =        -0.00320749  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9499


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7779       2 -69.7009       3 -69.8151       4 -69.7022       5 -69.7794
 
 
 
 E-fermi :   3.2595     XC(G=0):  -5.0902     alpha+bet : -8.9779

 Fermi energy:         3.2594829308

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9483      1.00000
      2      -9.9544      1.00000
      3      -8.5685      1.00000
      4      -6.6071      1.00000
      5      -4.0992      1.00000
      6      -1.3839      1.00000
      7       1.9279      1.00000
      8       4.8330     -0.00000
      9       5.3906     -0.00000
     10       7.9596     -0.00000
     11       8.0912     -0.00000
     12      11.9436      0.00000
     13      12.2762      0.00000
     14      15.9695      0.00000
     15      16.0093      0.00000
     16      16.0381      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3372      1.00000
      2      -9.3412      1.00000
      3      -7.9522      1.00000
      4      -5.9839      1.00000
      5      -3.4614      1.00000
      6      -0.7615      1.00000
      7       2.5507      1.00000
      8       5.3628     -0.00000
      9       5.9012     -0.00000
     10       8.4253     -0.00000
     11       8.5483     -0.00000
     12      10.5640      0.00000
     13      11.2019      0.00000
     14      12.3246      0.00000
     15      12.4456      0.00000
     16      12.9126      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3372      1.00000
      2      -9.3412      1.00000
      3      -7.9522      1.00000
      4      -5.9839      1.00000
      5      -3.4614      1.00000
      6      -0.7615      1.00000
      7       2.5507      1.00000
      8       5.3628     -0.00000
      9       5.9012     -0.00000
     10       8.4253     -0.00000
     11       8.5483     -0.00000
     12      10.5640      0.00000
     13      11.2019      0.00000
     14      12.3246      0.00000
     15      12.4456      0.00000
     16      12.9126      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3372      1.00000
      2      -9.3412      1.00000
      3      -7.9522      1.00000
      4      -5.9839      1.00000
      5      -3.4614      1.00000
      6      -0.7615      1.00000
      7       2.5507      1.00000
      8       5.3628     -0.00000
      9       5.9012     -0.00000
     10       8.4253     -0.00000
     11       8.5483     -0.00000
     12      10.5640      0.00000
     13      11.2019      0.00000
     14      12.3246      0.00000
     15      12.4456      0.00000
     16      12.9126      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5027      1.00000
      2      -7.4994      1.00000
      3      -6.1023      1.00000
      4      -4.1177      1.00000
      5      -1.5775      1.00000
      6       1.0422      1.00000
      7       3.8244     -0.00021
      8       4.7401     -0.00000
      9       5.5241     -0.00000
     10       6.6001     -0.00000
     11       7.1513     -0.00000
     12       7.4841     -0.00000
     13       8.4363     -0.00000
     14       9.9291      0.00000
     15      10.1884      0.00000
     16      10.5602      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5027      1.00000
      2      -7.4994      1.00000
      3      -6.1023      1.00000
      4      -4.1177      1.00000
      5      -1.5775      1.00000
      6       1.0422      1.00000
      7       3.8244     -0.00021
      8       4.7401     -0.00000
      9       5.5241     -0.00000
     10       6.6001     -0.00000
     11       7.1513     -0.00000
     12       7.4841     -0.00000
     13       8.4363     -0.00000
     14       9.9291      0.00000
     15      10.1884      0.00000
     16      10.5603      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5027      1.00000
      2      -7.4994      1.00000
      3      -6.1023      1.00000
      4      -4.1177      1.00000
      5      -1.5775      1.00000
      6       1.0422      1.00000
      7       3.8244     -0.00021
      8       4.7401     -0.00000
      9       5.5241     -0.00000
     10       6.6001     -0.00000
     11       7.1513     -0.00000
     12       7.4841     -0.00000
     13       8.4363     -0.00000
     14       9.9291      0.00000
     15      10.1884      0.00000
     16      10.5602      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4344      1.00000
      2      -4.4198      1.00000
      3      -3.0258      1.00000
      4      -1.1789      1.00000
      5      -1.0850      1.00000
      6      -0.1735      1.00000
      7       1.1315      1.00000
      8       2.0818      1.00000
      9       3.4440     -0.01747
     10       4.2087     -0.00000
     11       5.7975     -0.00000
     12       7.1868     -0.00000
     13       8.0699     -0.00000
     14       9.5631      0.00000
     15       9.9786      0.00000
     16      10.5346      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4344      1.00000
      2      -4.4198      1.00000
      3      -3.0258      1.00000
      4      -1.1789      1.00000
      5      -1.0850      1.00000
      6      -0.1735      1.00000
      7       1.1315      1.00000
      8       2.0818      1.00000
      9       3.4440     -0.01747
     10       4.2087     -0.00000
     11       5.7975     -0.00000
     12       7.1868     -0.00000
     13       8.0699     -0.00000
     14       9.5631      0.00000
     15       9.9786      0.00000
     16      10.4906      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4344      1.00000
      2      -4.4198      1.00000
      3      -3.0258      1.00000
      4      -1.1789      1.00000
      5      -1.0850      1.00000
      6      -0.1735      1.00000
      7       1.1315      1.00000
      8       2.0818      1.00000
      9       3.4440     -0.01747
     10       4.2087     -0.00000
     11       5.7975     -0.00000
     12       7.1868     -0.00000
     13       8.0699     -0.00000
     14       9.5631      0.00000
     15       9.9786      0.00000
     16      10.4164      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1149      1.00000
      2      -8.1143      1.00000
      3      -6.7197      1.00000
      4      -4.7397      1.00000
      5      -2.1983      1.00000
      6       0.4615      1.00000
      7       3.6928     -0.00434
      8       6.2388     -0.00000
      9       6.8428     -0.00000
     10       7.7858     -0.00000
     11       7.9105     -0.00000
     12       8.5485     -0.00000
     13       8.7338      0.00000
     14       9.5437      0.00000
     15       9.7351      0.00000
     16       9.8018      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1149      1.00000
      2      -8.1143      1.00000
      3      -6.7197      1.00000
      4      -4.7397      1.00000
      5      -2.1983      1.00000
      6       0.4615      1.00000
      7       3.6928     -0.00434
      8       6.2388     -0.00000
      9       6.8428     -0.00000
     10       7.7858     -0.00000
     11       7.9105     -0.00000
     12       8.5485     -0.00000
     13       8.7338      0.00000
     14       9.5437      0.00000
     15       9.7362      0.00000
     16       9.7981      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1149      1.00000
      2      -8.1143      1.00000
      3      -6.7197      1.00000
      4      -4.7397      1.00000
      5      -2.1983      1.00000
      6       0.4615      1.00000
      7       3.6928     -0.00434
      8       6.2388     -0.00000
      9       6.8428     -0.00000
     10       7.7858     -0.00000
     11       7.9105     -0.00000
     12       8.5485     -0.00000
     13       8.7338      0.00000
     14       9.5437      0.00000
     15       9.7369      0.00000
     16       9.8017      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6661      1.00000
      2      -5.6566      1.00000
      3      -4.2561      1.00000
      4      -2.2728      1.00000
      5       0.1930      1.00000
      6       1.7732      1.00000
      7       2.6091      1.00002
      8       3.4519     -0.02200
      9       4.4101     -0.00000
     10       5.5751     -0.00000
     11       6.1326     -0.00000
     12       6.4532     -0.00000
     13       7.1421     -0.00000
     14       8.1892     -0.00000
     15       8.6348     -0.00000
     16       9.0066      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6661      1.00000
      2      -5.6566      1.00000
      3      -4.2561      1.00000
      4      -2.2728      1.00000
      5       0.1930      1.00000
      6       1.7732      1.00000
      7       2.6091      1.00002
      8       3.4519     -0.02200
      9       4.4101     -0.00000
     10       5.5751     -0.00000
     11       6.1326     -0.00000
     12       6.4532     -0.00000
     13       7.1421     -0.00000
     14       8.1891     -0.00000
     15       8.6365     -0.00000
     16       9.0068      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6661      1.00000
      2      -5.6566      1.00000
      3      -4.2561      1.00000
      4      -2.2728      1.00000
      5       0.1930      1.00000
      6       1.7732      1.00000
      7       2.6091      1.00002
      8       3.4519     -0.02199
      9       4.4101     -0.00000
     10       5.5751     -0.00000
     11       6.1326     -0.00000
     12       6.4532     -0.00000
     13       7.1421     -0.00000
     14       8.1890     -0.00000
     15       8.6453     -0.00000
     16       9.0066      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6661      1.00000
      2      -5.6566      1.00000
      3      -4.2561      1.00000
      4      -2.2728      1.00000
      5       0.1930      1.00000
      6       1.7732      1.00000
      7       2.6091      1.00002
      8       3.4519     -0.02200
      9       4.4101     -0.00000
     10       5.5751     -0.00000
     11       6.1326     -0.00000
     12       6.4532     -0.00000
     13       7.1421     -0.00000
     14       8.1891     -0.00000
     15       8.6352     -0.00000
     16       9.0067      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6661      1.00000
      2      -5.6566      1.00000
      3      -4.2561      1.00000
      4      -2.2728      1.00000
      5       0.1930      1.00000
      6       1.7732      1.00000
      7       2.6091      1.00002
      8       3.4519     -0.02199
      9       4.4101     -0.00000
     10       5.5751     -0.00000
     11       6.1326     -0.00000
     12       6.4532     -0.00000
     13       7.1421     -0.00000
     14       8.1890     -0.00000
     15       8.6345     -0.00000
     16       9.0067      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6661      1.00000
      2      -5.6566      1.00000
      3      -4.2561      1.00000
      4      -2.2728      1.00000
      5       0.1930      1.00000
      6       1.7732      1.00000
      7       2.6091      1.00002
      8       3.4519     -0.02200
      9       4.4101     -0.00000
     10       5.5751     -0.00000
     11       6.1326     -0.00000
     12       6.4532     -0.00000
     13       7.1421     -0.00000
     14       8.1892     -0.00000
     15       8.6364     -0.00000
     16       9.0066      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9992      1.00000
      2      -2.9637      1.00000
      3      -1.9998      1.00000
      4      -1.9583      1.00000
      5      -0.8542      1.00000
      6      -0.4204      1.00000
      7       1.1581      1.00000
      8       2.0142      1.00000
      9       3.9222     -0.00001
     10       4.0814     -0.00000
     11       5.2804     -0.00000
     12       6.2534     -0.00000
     13       6.5140     -0.00000
     14       7.0065     -0.00000
     15       7.8770     -0.00000
     16       9.1677      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9992      1.00000
      2      -2.9637      1.00000
      3      -1.9998      1.00000
      4      -1.9583      1.00000
      5      -0.8542      1.00000
      6      -0.4204      1.00000
      7       1.1581      1.00000
      8       2.0142      1.00000
      9       3.9222     -0.00001
     10       4.0814     -0.00000
     11       5.2804     -0.00000
     12       6.2534     -0.00000
     13       6.5140     -0.00000
     14       7.0065     -0.00000
     15       7.8770     -0.00000
     16       9.1678      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9992      1.00000
      2      -2.9637      1.00000
      3      -1.9998      1.00000
      4      -1.9583      1.00000
      5      -0.8542      1.00000
      6      -0.4204      1.00000
      7       1.1581      1.00000
      8       2.0142      1.00000
      9       3.9222     -0.00001
     10       4.0814     -0.00000
     11       5.2804     -0.00000
     12       6.2534     -0.00000
     13       6.5140     -0.00000
     14       7.0065     -0.00000
     15       7.8770     -0.00000
     16       9.1677      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5994      1.00000
      2      -2.5958      1.00000
      3      -1.2262      1.00000
      4       0.5399      1.00000
      5       0.6485      1.00000
      6       0.6946      1.00000
      7       1.4587      1.00000
      8       1.6813      1.00000
      9       2.7959      1.00258
     10       2.9208      1.01928
     11       4.3010     -0.00000
     12       4.9974     -0.00000
     13       5.6913     -0.00000
     14       5.9950     -0.00000
     15       7.6344     -0.00000
     16       7.6567     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5994      1.00000
      2      -2.5958      1.00000
      3      -1.2262      1.00000
      4       0.5399      1.00000
      5       0.6485      1.00000
      6       0.6946      1.00000
      7       1.4587      1.00000
      8       1.6813      1.00000
      9       2.7959      1.00258
     10       2.9208      1.01928
     11       4.3010     -0.00000
     12       4.9974     -0.00000
     13       5.6913     -0.00000
     14       5.9950     -0.00000
     15       7.6344     -0.00000
     16       7.6567     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5994      1.00000
      2      -2.5958      1.00000
      3      -1.2262      1.00000
      4       0.5399      1.00000
      5       0.6485      1.00000
      6       0.6946      1.00000
      7       1.4587      1.00000
      8       1.6813      1.00000
      9       2.7959      1.00258
     10       2.9208      1.01928
     11       4.3010     -0.00000
     12       4.9974     -0.00000
     13       5.6913     -0.00000
     14       5.9950     -0.00000
     15       7.6344     -0.00000
     16       7.6567     -0.00000
 Fermi energy:         3.2594829308

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0383      1.00000
      2     -10.0924      1.00000
      3      -8.6647      1.00000
      4      -6.7303      1.00000
      5      -4.2025      1.00000
      6      -1.5700      1.00000
      7       1.8406      1.00000
      8       4.7650     -0.00000
      9       5.3657     -0.00000
     10       7.9208     -0.00000
     11       8.0398     -0.00000
     12      11.8907      0.00000
     13      12.2361      0.00000
     14      15.9086      0.00000
     15      15.9332      0.00000
     16      15.9622      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4283      1.00000
      2      -9.4818      1.00000
      3      -8.0503      1.00000
      4      -6.1107      1.00000
      5      -3.5683      1.00000
      6      -0.9563      1.00000
      7       2.4603      1.00000
      8       5.2913     -0.00000
      9       5.8764     -0.00000
     10       8.3831     -0.00000
     11       8.5017     -0.00000
     12      10.4885      0.00000
     13      11.0776      0.00000
     14      12.2520      0.00000
     15      12.3857      0.00000
     16      12.8602      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4283      1.00000
      2      -9.4818      1.00000
      3      -8.0503      1.00000
      4      -6.1107      1.00000
      5      -3.5683      1.00000
      6      -0.9563      1.00000
      7       2.4603      1.00000
      8       5.2913     -0.00000
      9       5.8764     -0.00000
     10       8.3831     -0.00000
     11       8.5017     -0.00000
     12      10.4885      0.00000
     13      11.0776      0.00000
     14      12.2520      0.00000
     15      12.3857      0.00000
     16      12.8602      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4283      1.00000
      2      -9.4818      1.00000
      3      -8.0503      1.00000
      4      -6.1107      1.00000
      5      -3.5683      1.00000
      6      -0.9563      1.00000
      7       2.4603      1.00000
      8       5.2913     -0.00000
      9       5.8764     -0.00000
     10       8.3831     -0.00000
     11       8.5017     -0.00000
     12      10.4885      0.00000
     13      11.0776      0.00000
     14      12.2521      0.00000
     15      12.3857      0.00000
     16      12.8602      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5971      1.00000
      2      -7.6487      1.00000
      3      -6.2051      1.00000
      4      -4.2534      1.00000
      5      -1.6874      1.00000
      6       0.8469      1.00000
      7       3.7430     -0.00148
      8       4.5807     -0.00000
      9       5.3576     -0.00000
     10       6.5085     -0.00000
     11       7.0668     -0.00000
     12       7.4468     -0.00000
     13       8.3144     -0.00000
     14       9.8853      0.00000
     15      10.1130      0.00000
     16      10.4989      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5971      1.00000
      2      -7.6487      1.00000
      3      -6.2051      1.00000
      4      -4.2534      1.00000
      5      -1.6874      1.00000
      6       0.8469      1.00000
      7       3.7430     -0.00148
      8       4.5807     -0.00000
      9       5.3576     -0.00000
     10       6.5085     -0.00000
     11       7.0668     -0.00000
     12       7.4468     -0.00000
     13       8.3144     -0.00000
     14       9.8853      0.00000
     15      10.1130      0.00000
     16      10.4989      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5971      1.00000
      2      -7.6487      1.00000
      3      -6.2051      1.00000
      4      -4.2534      1.00000
      5      -1.6874      1.00000
      6       0.8469      1.00000
      7       3.7430     -0.00148
      8       4.5807     -0.00000
      9       5.3576     -0.00000
     10       6.5085     -0.00000
     11       7.0668     -0.00000
     12       7.4468     -0.00000
     13       8.3144     -0.00000
     14       9.8853      0.00000
     15      10.1130      0.00000
     16      10.4989      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5351      1.00000
      2      -4.5865      1.00000
      3      -3.1341      1.00000
      4      -1.2971      1.00000
      5      -1.2071      1.00000
      6      -0.3357      1.00000
      7       1.0465      1.00000
      8       1.8929      1.00000
      9       3.2755      0.41968
     10       3.9930     -0.00000
     11       5.6842     -0.00000
     12       7.0927     -0.00000
     13       7.9153     -0.00000
     14       9.4949      0.00000
     15       9.9491      0.00000
     16      10.2040      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5351      1.00000
      2      -4.5865      1.00000
      3      -3.1341      1.00000
      4      -1.2971      1.00000
      5      -1.2071      1.00000
      6      -0.3357      1.00000
      7       1.0465      1.00000
      8       1.8929      1.00000
      9       3.2755      0.41969
     10       3.9930     -0.00000
     11       5.6842     -0.00000
     12       7.0927     -0.00000
     13       7.9153     -0.00000
     14       9.4949      0.00000
     15       9.9491      0.00000
     16      10.2040      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5351      1.00000
      2      -4.5865      1.00000
      3      -3.1341      1.00000
      4      -1.2971      1.00000
      5      -1.2071      1.00000
      6      -0.3357      1.00000
      7       1.0465      1.00000
      8       1.8929      1.00000
      9       3.2755      0.41965
     10       3.9930     -0.00000
     11       5.6842     -0.00000
     12       7.0927     -0.00000
     13       7.9153     -0.00000
     14       9.4949      0.00000
     15       9.9491      0.00000
     16      10.2313      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2079      1.00000
      2      -8.2602      1.00000
      3      -6.8209      1.00000
      4      -4.8726      1.00000
      5      -2.3095      1.00000
      6       0.2570      1.00000
      7       3.5980     -0.01839
      8       6.1506     -0.00000
      9       6.8227     -0.00000
     10       7.7096     -0.00000
     11       7.8368     -0.00000
     12       8.3933     -0.00000
     13       8.5801     -0.00000
     14       9.4819      0.00000
     15       9.6666      0.00000
     16       9.7246      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2079      1.00000
      2      -8.2602      1.00000
      3      -6.8209      1.00000
      4      -4.8726      1.00000
      5      -2.3094      1.00000
      6       0.2570      1.00000
      7       3.5980     -0.01839
      8       6.1506     -0.00000
      9       6.8227     -0.00000
     10       7.7096     -0.00000
     11       7.8368     -0.00000
     12       8.3933     -0.00000
     13       8.5801     -0.00000
     14       9.4819      0.00000
     15       9.6658      0.00000
     16       9.7236      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2079      1.00000
      2      -8.2602      1.00000
      3      -6.8209      1.00000
      4      -4.8726      1.00000
      5      -2.3094      1.00000
      6       0.2570      1.00000
      7       3.5980     -0.01839
      8       6.1506     -0.00000
      9       6.8227     -0.00000
     10       7.7096     -0.00000
     11       7.8368     -0.00000
     12       8.3933     -0.00000
     13       8.5801     -0.00000
     14       9.4819      0.00000
     15       9.6661      0.00000
     16       9.7327      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7631      1.00000
      2      -5.8135      1.00000
      3      -4.3607      1.00000
      4      -2.4100      1.00000
      5       0.0953      1.00000
      6       1.6883      1.00000
      7       2.4856      1.00000
      8       3.1440      0.90355
      9       4.2981     -0.00000
     10       5.4881     -0.00000
     11       5.9963     -0.00000
     12       6.3201     -0.00000
     13       7.0157     -0.00000
     14       8.1137     -0.00000
     15       8.5289     -0.00000
     16       8.9722      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7631      1.00000
      2      -5.8135      1.00000
      3      -4.3607      1.00000
      4      -2.4100      1.00000
      5       0.0953      1.00000
      6       1.6883      1.00000
      7       2.4856      1.00000
      8       3.1440      0.90357
      9       4.2981     -0.00000
     10       5.4881     -0.00000
     11       5.9963     -0.00000
     12       6.3201     -0.00000
     13       7.0157     -0.00000
     14       8.1137     -0.00000
     15       8.5369     -0.00000
     16       8.9721      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7631      1.00000
      2      -5.8135      1.00000
      3      -4.3607      1.00000
      4      -2.4100      1.00000
      5       0.0953      1.00000
      6       1.6883      1.00000
      7       2.4856      1.00000
      8       3.1440      0.90352
      9       4.2981     -0.00000
     10       5.4881     -0.00000
     11       5.9963     -0.00000
     12       6.3201     -0.00000
     13       7.0157     -0.00000
     14       8.1137     -0.00000
     15       8.5332     -0.00000
     16       8.9721      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7631      1.00000
      2      -5.8135      1.00000
      3      -4.3607      1.00000
      4      -2.4100      1.00000
      5       0.0953      1.00000
      6       1.6883      1.00000
      7       2.4856      1.00000
      8       3.1440      0.90355
      9       4.2981     -0.00000
     10       5.4881     -0.00000
     11       5.9963     -0.00000
     12       6.3201     -0.00000
     13       7.0157     -0.00000
     14       8.1137     -0.00000
     15       8.5387     -0.00000
     16       8.9721      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7631      1.00000
      2      -5.8135      1.00000
      3      -4.3607      1.00000
      4      -2.4100      1.00000
      5       0.0953      1.00000
      6       1.6883      1.00000
      7       2.4856      1.00000
      8       3.1440      0.90352
      9       4.2981     -0.00000
     10       5.4881     -0.00000
     11       5.9963     -0.00000
     12       6.3201     -0.00000
     13       7.0157     -0.00000
     14       8.1137     -0.00000
     15       8.5285     -0.00000
     16       8.9721      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7631      1.00000
      2      -5.8135      1.00000
      3      -4.3607      1.00000
      4      -2.4100      1.00000
      5       0.0953      1.00000
      6       1.6883      1.00000
      7       2.4856      1.00000
      8       3.1440      0.90357
      9       4.2981     -0.00000
     10       5.4881     -0.00000
     11       5.9963     -0.00000
     12       6.3201     -0.00000
     13       7.0157     -0.00000
     14       8.1137     -0.00000
     15       8.5294     -0.00000
     16       8.9722      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1043      1.00000
      2      -3.0606      1.00000
      3      -2.1602      1.00000
      4      -2.1424      1.00000
      5      -0.9564      1.00000
      6      -0.5266      1.00000
      7       1.0729      1.00000
      8       1.8013      1.00000
      9       3.8087     -0.00035
     10       3.9757     -0.00000
     11       5.1921     -0.00000
     12       6.1256     -0.00000
     13       6.3126     -0.00000
     14       6.7892     -0.00000
     15       7.7911     -0.00000
     16       9.0709      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1043      1.00000
      2      -3.0606      1.00000
      3      -2.1602      1.00000
      4      -2.1424      1.00000
      5      -0.9564      1.00000
      6      -0.5266      1.00000
      7       1.0729      1.00000
      8       1.8013      1.00000
      9       3.8087     -0.00035
     10       3.9757     -0.00000
     11       5.1921     -0.00000
     12       6.1256     -0.00000
     13       6.3126     -0.00000
     14       6.7892     -0.00000
     15       7.7911     -0.00000
     16       9.0700      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1043      1.00000
      2      -3.0606      1.00000
      3      -2.1602      1.00000
      4      -2.1424      1.00000
      5      -0.9564      1.00000
      6      -0.5266      1.00000
      7       1.0729      1.00000
      8       1.8013      1.00000
      9       3.8087     -0.00035
     10       3.9757     -0.00000
     11       5.1921     -0.00000
     12       6.1256     -0.00000
     13       6.3126     -0.00000
     14       6.7892     -0.00000
     15       7.7911     -0.00000
     16       9.0705      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6973      1.00000
      2      -2.7576      1.00000
      3      -1.3286      1.00000
      4       0.4209      1.00000
      5       0.5623      1.00000
      6       0.5951      1.00000
      7       1.3376      1.00000
      8       1.5277      1.00000
      9       2.7142      1.00041
     10       2.8150      1.00382
     11       4.1294     -0.00000
     12       4.8764     -0.00000
     13       5.5303     -0.00000
     14       5.7884     -0.00000
     15       7.5197     -0.00000
     16       7.5530     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6973      1.00000
      2      -2.7576      1.00000
      3      -1.3286      1.00000
      4       0.4209      1.00000
      5       0.5623      1.00000
      6       0.5951      1.00000
      7       1.3376      1.00000
      8       1.5277      1.00000
      9       2.7142      1.00041
     10       2.8150      1.00382
     11       4.1294     -0.00000
     12       4.8764     -0.00000
     13       5.5303     -0.00000
     14       5.7884     -0.00000
     15       7.5197     -0.00000
     16       7.5530     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6973      1.00000
      2      -2.7576      1.00000
      3      -1.3286      1.00000
      4       0.4209      1.00000
      5       0.5623      1.00000
      6       0.5951      1.00000
      7       1.3376      1.00000
      8       1.5277      1.00000
      9       2.7142      1.00041
     10       2.8150      1.00382
     11       4.1294     -0.00000
     12       4.8764     -0.00000
     13       5.5303     -0.00000
     14       5.7884     -0.00000
     15       7.5197     -0.00000
     16       7.5530     -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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.061  13.761  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.761  23.484  -0.000  -0.005  -0.000  -0.000  -0.014  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.465   0.000   0.000
 -0.003  -0.005   0.000   1.881  -0.000   0.000   5.468   0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000   0.000   5.465
 -0.000  -0.000   5.465   0.000   0.000  15.755   0.000   0.000
 -0.008  -0.014   0.000   5.468   0.000   0.000  15.763   0.000
 -0.000  -0.000   0.000   0.000   5.465   0.000   0.000  15.755
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.003  -0.000   0.000  -0.010  -0.000
 13.764  23.488   0.000  -0.005  -0.000   0.000  -0.016  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.010  -0.016  -0.000   5.470  -0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000   0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.623 -61.759  -0.000   0.091   0.000   0.000  -0.052  -0.000
-61.759  32.988   0.000  -0.057  -0.000  -0.000   0.029   0.000
 -0.000   0.000   2.135  -0.000  -0.000  -0.331   0.000   0.000
  0.091  -0.057  -0.000   1.649  -0.000   0.000  -0.254   0.000
  0.000  -0.000  -0.000  -0.000   2.135   0.000   0.000  -0.331
  0.000  -0.000  -0.331   0.000   0.000   0.051  -0.000  -0.000
 -0.052   0.029   0.000  -0.254   0.000  -0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.331  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -2.468   1.303   0.000   0.401  -0.000  -0.000  -0.057   0.000
  1.303  -0.688  -0.000  -0.213   0.000   0.000   0.030  -0.000
  0.000  -0.000  -0.024   0.000   0.000   0.004  -0.000  -0.000
  0.401  -0.213   0.000  -0.034   0.000  -0.000   0.005   0.000
 -0.000   0.000   0.000   0.000  -0.024  -0.000  -0.000   0.004
 -0.000   0.000   0.004  -0.000  -0.000  -0.001   0.000   0.000
 -0.057   0.030  -0.000   0.005  -0.000   0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.004   0.000  -0.000  -0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.5447: real time     44.8576
    FORNL :  cpu time      0.3948: real time      0.3996
    FORCOR:  cpu time      1.9624: real time      1.9734
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.249E-05 0.175E-05 0.186E+03   0.436E-13 0.276E-13 -.184E+03   -.182E-05 -.127E-05 -.151E+01
   0.382E-05 -.204E-05 0.932E+02   -.304E-14 0.231E-14 -.937E+02   -.253E-05 0.218E-05 0.576E+00
   0.305E-05 -.164E-05 0.239E+01   -.154E-12 -.909E-13 -.220E+01   -.337E-05 0.147E-05 -.411E+00
   -.618E-05 0.166E-06 -.926E+02   0.159E-12 0.982E-13 0.931E+02   0.555E-05 0.991E-07 -.531E+00
   -.164E-05 0.233E-05 -.189E+03   -.547E-13 -.340E-13 0.187E+03   0.215E-05 -.240E-05 0.186E+01
 -----------------------------------------------------------------------------------------------
   0.301E-05 0.139E-05 0.380E-01   -.971E-14 0.313E-14 -.568E-13   -.169E-07 0.684E-07 -.201E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000      0.174836
      0.00000      0.00000      2.33311         0.000001      0.000000      0.020308
      1.42873      0.82488      4.66621        -0.000001     -0.000000     -0.210897
      2.85746      1.64976      6.92857        -0.000001      0.000000      0.010399
      0.00000      0.00000      9.20368        -0.000000     -0.000000      0.005354
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000001      0.016667


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92899973 eV

  energy  without entropy=      -13.92997559  energy(sigma->0) =      -13.92932502
 
 d Force = 0.2906478E-06[ 0.288E-05,-0.230E-05]  d Energy = 0.3695604E-06-0.789E-07
 d Force = 0.3657142E-01[ 0.366E-01, 0.366E-01]  d Ewald  = 0.3657142E-01 0.171E-11


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


    POTLOK:  cpu time      1.9659: real time      1.9779


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.660E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2220
 eigenvalue spectrum of G is  0.2220


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


    WAVPRE:  cpu time      0.0060: real time      0.1739
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0289: real time      0.0290
    POTLOK:  cpu time      1.9670: real time      1.9788
    EDDIAG:  cpu time     63.8923: real time     64.4135
    CHARGE:  cpu time      0.1283: real time      0.1295
 writing wavefunctions
     LOOP+:  cpu time    512.0892: real time    516.5087


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


    POTLOK:  cpu time      0.7231: real time      0.7290
    SETDIJ:  cpu time      1.2427: real time      1.2482
    TRIAL :  cpu time     64.2880: real time     64.8148
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1282: real time      0.1295
    --------------------------------------------
      LOOP:  cpu time     66.3871: real time     66.9273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1046086E-02  (-0.3057322E-02)
 number of electron      15.0000000 magnetization      -0.2761440
 augmentation part        0.0007773 magnetization       0.0000807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.90473753
  -Hartree energ DENC   =      -735.85205177
  -exchange      EXHF   =        33.56729361
  -V(xc)+E(xc)   XCENC  =       -83.46679345
  PAW double counting   =    100606.00785709  -100505.06212039
  entropy T*S    EENTRO =         0.00100869
  eigenvalues    EBANDS =       -34.60921337
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92794658 eV

  energy without entropy =      -13.92895527  energy(sigma->0) =      -13.92828281
  exchange ACFDT corr.  =        -0.00321410  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7288
    SETDIJ:  cpu time      1.2428: real time      1.2483
    TRIAL :  cpu time     64.3668: real time     64.8958
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1288: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     66.4635: real time     67.0050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7084059E-03  (-0.3364569E-03)
 number of electron      15.0000000 magnetization      -0.2761603
 augmentation part        0.0007805 magnetization       0.0000800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.90473753
  -Hartree energ DENC   =      -735.05034809
  -exchange      EXHF   =        33.56494685
  -V(xc)+E(xc)   XCENC  =       -83.46766590
  PAW double counting   =    100596.28604627  -100495.34022258
  entropy T*S    EENTRO =         0.00101556
  eigenvalues    EBANDS =       -35.40854201
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92865499 eV

  energy without entropy =      -13.92967055  energy(sigma->0) =      -13.92899351
  exchange ACFDT corr.  =        -0.00322994  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7287
    SETDIJ:  cpu time      1.2438: real time      1.2489
    TRIAL :  cpu time     64.3317: real time     64.8600
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1286: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     66.4286: real time     66.9693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1401496E-03  (-0.5105377E-03)
 number of electron      15.0000000 magnetization      -0.2762070
 augmentation part        0.0007814 magnetization       0.0000808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.90473753
  -Hartree energ DENC   =      -734.66719866
  -exchange      EXHF   =        33.56375410
  -V(xc)+E(xc)   XCENC  =       -83.46812561
  PAW double counting   =    100592.43088440  -100491.48500199
  entropy T*S    EENTRO =         0.00099943
  eigenvalues    EBANDS =       -35.79024472
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92879514 eV

  energy without entropy =      -13.92979456  energy(sigma->0) =      -13.92912828
  exchange ACFDT corr.  =        -0.00317117  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7283
    SETDIJ:  cpu time      1.2440: real time      1.2495
    TRIAL :  cpu time     64.3228: real time     64.8439
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1283: real time      0.1295
    --------------------------------------------
      LOOP:  cpu time     66.4197: real time     66.9532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5176038E-04  (-0.2994218E-03)
 number of electron      15.0000000 magnetization      -0.2762002
 augmentation part        0.0007814 magnetization       0.0000817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.90473753
  -Hartree energ DENC   =      -734.89586221
  -exchange      EXHF   =        33.56427150
  -V(xc)+E(xc)   XCENC  =       -83.46794566
  PAW double counting   =    100596.20571266  -100495.25985558
  entropy T*S    EENTRO =         0.00099808
  eigenvalues    EBANDS =       -35.56228882
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92884690 eV

  energy without entropy =      -13.92984498  energy(sigma->0) =      -13.92917959
  exchange ACFDT corr.  =        -0.00318087  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7287
    SETDIJ:  cpu time      1.2441: real time      1.2493
    TRIAL :  cpu time     64.4590: real time     64.9811
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1297
    --------------------------------------------
      LOOP:  cpu time     66.5568: real time     67.0909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1382223E-03  (-0.3060086E-04)
 number of electron      15.0000000 magnetization      -0.2761890
 augmentation part        0.0007811 magnetization       0.0000819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.90473753
  -Hartree energ DENC   =      -735.19853860
  -exchange      EXHF   =        33.56507667
  -V(xc)+E(xc)   XCENC  =       -83.46764635
  PAW double counting   =    100600.13403738  -100499.18820516
  entropy T*S    EENTRO =         0.00100369
  eigenvalues    EBANDS =       -35.26082891
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92898512 eV

  energy without entropy =      -13.92998880  energy(sigma->0) =      -13.92931968
  exchange ACFDT corr.  =        -0.00318463  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7285
    SETDIJ:  cpu time      1.2438: real time      1.2489
    TRIAL :  cpu time     64.5497: real time     65.0760
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     66.6472: real time     67.1855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4031490E-04  (-0.1223220E-03)
 number of electron      15.0000000 magnetization      -0.2762056
 augmentation part        0.0007809 magnetization       0.0000816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.90473753
  -Hartree energ DENC   =      -735.22054628
  -exchange      EXHF   =        33.56520488
  -V(xc)+E(xc)   XCENC  =       -83.46760314
  PAW double counting   =    100600.15953412  -100499.21371071
  entropy T*S    EENTRO =         0.00100449
  eigenvalues    EBANDS =       -35.23894913
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92894480 eV

  energy without entropy =      -13.92994930  energy(sigma->0) =      -13.92927963
  exchange ACFDT corr.  =        -0.00318147  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7286
    SETDIJ:  cpu time      1.2449: real time      1.2501
    TRIAL :  cpu time     64.5648: real time     65.0917
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     66.6630: real time     67.2022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5870312E-04  ( 0.1837050E-05)
 number of electron      15.0000000 magnetization      -0.2762146
 augmentation part        0.0007807 magnetization       0.0000815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.90473753
  -Hartree energ DENC   =      -735.07347614
  -exchange      EXHF   =        33.56488277
  -V(xc)+E(xc)   XCENC  =       -83.46773237
  PAW double counting   =    100598.20938484  -100497.26355774
  entropy T*S    EENTRO =         0.00100590
  eigenvalues    EBANDS =       -35.38563114
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92900351 eV

  energy without entropy =      -13.93000940  energy(sigma->0) =      -13.92933880
  exchange ACFDT corr.  =        -0.00317833  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7285
    SETDIJ:  cpu time      1.2443: real time      1.2495
    TRIAL :  cpu time     64.5395: real time     65.0649
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1281: real time      0.1293
    --------------------------------------------
      LOOP:  cpu time     66.6368: real time     67.1742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1474468E-04  (-0.3201716E-04)
 number of electron      15.0000000 magnetization      -0.2762117
 augmentation part        0.0007806 magnetization       0.0000816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.90473753
  -Hartree energ DENC   =      -734.99674234
  -exchange      EXHF   =        33.56472553
  -V(xc)+E(xc)   XCENC  =       -83.46779630
  PAW double counting   =    100597.19242956  -100496.24660045
  entropy T*S    EENTRO =         0.00100826
  eigenvalues    EBANDS =       -35.46213243
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92898876 eV

  energy without entropy =      -13.92999702  energy(sigma->0) =      -13.92932485
  exchange ACFDT corr.  =        -0.00317595  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7291
    SETDIJ:  cpu time      1.2446: real time      1.2501
    TRIAL :  cpu time     64.5780: real time     65.1094
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1283: real time      0.1295
    --------------------------------------------
      LOOP:  cpu time     66.6763: real time     67.2201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1335064E-04  (-0.2433673E-05)
 number of electron      15.0000000 magnetization      -0.2762156
 augmentation part        0.0007806 magnetization       0.0000817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.90473753
  -Hartree energ DENC   =      -735.03853935
  -exchange      EXHF   =        33.56485717
  -V(xc)+E(xc)   XCENC  =       -83.46774638
  PAW double counting   =    100597.76001262  -100496.81418878
  entropy T*S    EENTRO =         0.00100807
  eigenvalues    EBANDS =       -35.42052742
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92900211 eV

  energy without entropy =      -13.93001018  energy(sigma->0) =      -13.92933814
  exchange ACFDT corr.  =        -0.00317481  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7283
    SETDIJ:  cpu time      1.2440: real time      1.2496
    TRIAL :  cpu time     64.3956: real time     64.9237
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     63.9334: real time     64.4564
    CHARGE:  cpu time      0.1280: real time      0.1293
    --------------------------------------------
      LOOP:  cpu time    130.4256: real time    131.4896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6045011E-06  (-0.6614904E-05)
 number of electron      15.0000000 magnetization      -0.2762239
 augmentation part        0.0007807 magnetization       0.0000817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.90473753
  -Hartree energ DENC   =      -735.09799204
  -exchange      EXHF   =        33.56502504
  -V(xc)+E(xc)   XCENC  =       -83.46768644
  PAW double counting   =    100598.70284212  -100497.75702125
  entropy T*S    EENTRO =         0.00100766
  eigenvalues    EBANDS =       -35.36128885
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92900151 eV

  energy without entropy =      -13.93000917  energy(sigma->0) =      -13.92933740
  exchange ACFDT corr.  =        -0.00317516  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8781


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7955       2 -69.7016       3 -69.7976       4 -69.6826       5 -69.7707
 
 
 
 E-fermi :   3.2590     XC(G=0):  -5.0901     alpha+bet : -8.9779

 Fermi energy:         3.2590330127

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9356      1.00000
      2      -9.9516      1.00000
      3      -8.5648      1.00000
      4      -6.6040      1.00000
      5      -4.0956      1.00000
      6      -1.3805      1.00000
      7       1.9302      1.00000
      8       4.8324     -0.00000
      9       5.3845     -0.00000
     10       7.9567     -0.00000
     11       8.0891     -0.00000
     12      11.9422      0.00000
     13      12.2750      0.00000
     14      15.9827      0.00000
     15      16.0180      0.00000
     16      16.0389      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3245      1.00000
      2      -9.3383      1.00000
      3      -7.9485      1.00000
      4      -5.9806      1.00000
      5      -3.4579      1.00000
      6      -0.7581      1.00000
      7       2.5530      1.00000
      8       5.3622     -0.00000
      9       5.8951     -0.00000
     10       8.4228     -0.00000
     11       8.5465     -0.00000
     12      10.5765      0.00000
     13      11.2039      0.00000
     14      12.3269      0.00000
     15      12.4453      0.00000
     16      12.9132      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3245      1.00000
      2      -9.3383      1.00000
      3      -7.9485      1.00000
      4      -5.9806      1.00000
      5      -3.4579      1.00000
      6      -0.7581      1.00000
      7       2.5530      1.00000
      8       5.3622     -0.00000
      9       5.8951     -0.00000
     10       8.4228     -0.00000
     11       8.5465     -0.00000
     12      10.5765      0.00000
     13      11.2039      0.00000
     14      12.3269      0.00000
     15      12.4453      0.00000
     16      12.9132      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3245      1.00000
      2      -9.3383      1.00000
      3      -7.9485      1.00000
      4      -5.9806      1.00000
      5      -3.4579      1.00000
      6      -0.7581      1.00000
      7       2.5530      1.00000
      8       5.3622     -0.00000
      9       5.8951     -0.00000
     10       8.4228     -0.00000
     11       8.5465     -0.00000
     12      10.5765      0.00000
     13      11.2039      0.00000
     14      12.3269      0.00000
     15      12.4453      0.00000
     16      12.9132      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4900      1.00000
      2      -7.4965      1.00000
      3      -6.0986      1.00000
      4      -4.1144      1.00000
      5      -1.5739      1.00000
      6       1.0457      1.00000
      7       3.8318     -0.00021
      8       4.7459     -0.00000
      9       5.5270     -0.00000
     10       6.6048     -0.00000
     11       7.1505     -0.00000
     12       7.4784     -0.00000
     13       8.4395     -0.00000
     14       9.9273      0.00000
     15      10.1871      0.00000
     16      10.5634      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4900      1.00000
      2      -7.4965      1.00000
      3      -6.0986      1.00000
      4      -4.1144      1.00000
      5      -1.5739      1.00000
      6       1.0457      1.00000
      7       3.8318     -0.00021
      8       4.7459     -0.00000
      9       5.5270     -0.00000
     10       6.6048     -0.00000
     11       7.1505     -0.00000
     12       7.4784     -0.00000
     13       8.4395     -0.00000
     14       9.9273      0.00000
     15      10.1871      0.00000
     16      10.5635      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4900      1.00000
      2      -7.4965      1.00000
      3      -6.0986      1.00000
      4      -4.1144      1.00000
      5      -1.5739      1.00000
      6       1.0457      1.00000
      7       3.8318     -0.00021
      8       4.7459     -0.00000
      9       5.5270     -0.00000
     10       6.6048     -0.00000
     11       7.1505     -0.00000
     12       7.4784     -0.00000
     13       8.4395     -0.00000
     14       9.9273      0.00000
     15      10.1871      0.00000
     16      10.5634      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4216      1.00000
      2      -4.4170      1.00000
      3      -3.0219      1.00000
      4      -1.1691      1.00000
      5      -1.0782      1.00000
      6      -0.1709      1.00000
      7       1.1346      1.00000
      8       2.0850      1.00000
      9       3.4477     -0.01752
     10       4.2122     -0.00000
     11       5.8009     -0.00000
     12       7.1890     -0.00000
     13       8.0732     -0.00000
     14       9.5628      0.00000
     15       9.9730      0.00000
     16      10.5371      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4216      1.00000
      2      -4.4170      1.00000
      3      -3.0219      1.00000
      4      -1.1691      1.00000
      5      -1.0782      1.00000
      6      -0.1709      1.00000
      7       1.1346      1.00000
      8       2.0850      1.00000
      9       3.4477     -0.01752
     10       4.2122     -0.00000
     11       5.8009     -0.00000
     12       7.1890     -0.00000
     13       8.0732     -0.00000
     14       9.5628      0.00000
     15       9.9730      0.00000
     16      10.4904      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4216      1.00000
      2      -4.4170      1.00000
      3      -3.0219      1.00000
      4      -1.1691      1.00000
      5      -1.0782      1.00000
      6      -0.1709      1.00000
      7       1.1346      1.00000
      8       2.0850      1.00000
      9       3.4477     -0.01752
     10       4.2122     -0.00000
     11       5.8009     -0.00000
     12       7.1890     -0.00000
     13       8.0732     -0.00000
     14       9.5628      0.00000
     15       9.9731      0.00000
     16      10.4125      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1022      1.00000
      2      -8.1115      1.00000
      3      -6.7160      1.00000
      4      -4.7365      1.00000
      5      -2.1947      1.00000
      6       0.4649      1.00000
      7       3.6953     -0.00431
      8       6.2396     -0.00000
      9       6.8383     -0.00000
     10       7.7950     -0.00000
     11       7.9201     -0.00000
     12       8.5526     -0.00000
     13       8.7364      0.00000
     14       9.5459      0.00000
     15       9.7355      0.00000
     16       9.7993      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1022      1.00000
      2      -8.1115      1.00000
      3      -6.7160      1.00000
      4      -4.7365      1.00000
      5      -2.1947      1.00000
      6       0.4649      1.00000
      7       3.6953     -0.00431
      8       6.2396     -0.00000
      9       6.8383     -0.00000
     10       7.7950     -0.00000
     11       7.9201     -0.00000
     12       8.5526     -0.00000
     13       8.7364      0.00000
     14       9.5459      0.00000
     15       9.7362      0.00000
     16       9.7962      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1022      1.00000
      2      -8.1115      1.00000
      3      -6.7160      1.00000
      4      -4.7365      1.00000
      5      -2.1947      1.00000
      6       0.4649      1.00000
      7       3.6953     -0.00431
      8       6.2396     -0.00000
      9       6.8383     -0.00000
     10       7.7950     -0.00000
     11       7.9201     -0.00000
     12       8.5526     -0.00000
     13       8.7364      0.00000
     14       9.5459      0.00000
     15       9.7367      0.00000
     16       9.7992      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6534      1.00000
      2      -5.6538      1.00000
      3      -4.2523      1.00000
      4      -2.2694      1.00000
      5       0.1970      1.00000
      6       1.7843      1.00000
      7       2.6130      1.00002
      8       3.4545     -0.02223
      9       4.4142     -0.00000
     10       5.5833     -0.00000
     11       6.1373     -0.00000
     12       6.4569     -0.00000
     13       7.1449     -0.00000
     14       8.1933     -0.00000
     15       8.6353     -0.00000
     16       9.0009      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6534      1.00000
      2      -5.6538      1.00000
      3      -4.2523      1.00000
      4      -2.2694      1.00000
      5       0.1970      1.00000
      6       1.7843      1.00000
      7       2.6130      1.00002
      8       3.4545     -0.02223
      9       4.4142     -0.00000
     10       5.5833     -0.00000
     11       6.1373     -0.00000
     12       6.4569     -0.00000
     13       7.1449     -0.00000
     14       8.1933     -0.00000
     15       8.6365     -0.00000
     16       9.0009      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6534      1.00000
      2      -5.6538      1.00000
      3      -4.2523      1.00000
      4      -2.2694      1.00000
      5       0.1970      1.00000
      6       1.7843      1.00000
      7       2.6130      1.00002
      8       3.4545     -0.02223
      9       4.4142     -0.00000
     10       5.5833     -0.00000
     11       6.1373     -0.00000
     12       6.4569     -0.00000
     13       7.1449     -0.00000
     14       8.1932     -0.00000
     15       8.6430     -0.00000
     16       9.0009      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6534      1.00000
      2      -5.6538      1.00000
      3      -4.2523      1.00000
      4      -2.2694      1.00000
      5       0.1970      1.00000
      6       1.7843      1.00000
      7       2.6130      1.00002
      8       3.4545     -0.02223
      9       4.4142     -0.00000
     10       5.5833     -0.00000
     11       6.1373     -0.00000
     12       6.4569     -0.00000
     13       7.1449     -0.00000
     14       8.1932     -0.00000
     15       8.6355     -0.00000
     16       9.0009      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6534      1.00000
      2      -5.6538      1.00000
      3      -4.2523      1.00000
      4      -2.2694      1.00000
      5       0.1970      1.00000
      6       1.7843      1.00000
      7       2.6130      1.00002
      8       3.4545     -0.02223
      9       4.4142     -0.00000
     10       5.5833     -0.00000
     11       6.1373     -0.00000
     12       6.4569     -0.00000
     13       7.1449     -0.00000
     14       8.1932     -0.00000
     15       8.6351     -0.00000
     16       9.0009      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6534      1.00000
      2      -5.6538      1.00000
      3      -4.2523      1.00000
      4      -2.2694      1.00000
      5       0.1970      1.00000
      6       1.7843      1.00000
      7       2.6130      1.00002
      8       3.4545     -0.02223
      9       4.4142     -0.00000
     10       5.5833     -0.00000
     11       6.1373     -0.00000
     12       6.4569     -0.00000
     13       7.1449     -0.00000
     14       8.1933     -0.00000
     15       8.6364     -0.00000
     16       9.0009      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9863      1.00000
      2      -2.9510      1.00000
      3      -1.9971      1.00000
      4      -1.9551      1.00000
      5      -0.8494      1.00000
      6      -0.4179      1.00000
      7       1.1610      1.00000
      8       2.0174      1.00000
      9       3.9249     -0.00001
     10       4.0877     -0.00000
     11       5.2901     -0.00000
     12       6.2565     -0.00000
     13       6.5160     -0.00000
     14       7.0094     -0.00000
     15       7.8813     -0.00000
     16       9.1717      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9863      1.00000
      2      -2.9510      1.00000
      3      -1.9971      1.00000
      4      -1.9551      1.00000
      5      -0.8494      1.00000
      6      -0.4179      1.00000
      7       1.1610      1.00000
      8       2.0174      1.00000
      9       3.9249     -0.00001
     10       4.0877     -0.00000
     11       5.2901     -0.00000
     12       6.2565     -0.00000
     13       6.5160     -0.00000
     14       7.0094     -0.00000
     15       7.8813     -0.00000
     16       9.1717      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9863      1.00000
      2      -2.9510      1.00000
      3      -1.9971      1.00000
      4      -1.9551      1.00000
      5      -0.8494      1.00000
      6      -0.4179      1.00000
      7       1.1610      1.00000
      8       2.0174      1.00000
      9       3.9249     -0.00001
     10       4.0877     -0.00000
     11       5.2901     -0.00000
     12       6.2565     -0.00000
     13       6.5160     -0.00000
     14       7.0094     -0.00000
     15       7.8813     -0.00000
     16       9.1717      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5866      1.00000
      2      -2.5929      1.00000
      3      -1.2222      1.00000
      4       0.5460      1.00000
      5       0.6632      1.00000
      6       0.7036      1.00000
      7       1.4612      1.00000
      8       1.6847      1.00000
      9       2.8005      1.00261
     10       2.9209      1.01927
     11       4.3045     -0.00000
     12       5.0006     -0.00000
     13       5.6952     -0.00000
     14       5.9980     -0.00000
     15       7.6369     -0.00000
     16       7.6610     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5866      1.00000
      2      -2.5929      1.00000
      3      -1.2222      1.00000
      4       0.5460      1.00000
      5       0.6632      1.00000
      6       0.7036      1.00000
      7       1.4612      1.00000
      8       1.6847      1.00000
      9       2.8005      1.00261
     10       2.9209      1.01927
     11       4.3045     -0.00000
     12       5.0006     -0.00000
     13       5.6952     -0.00000
     14       5.9980     -0.00000
     15       7.6369     -0.00000
     16       7.6610     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5866      1.00000
      2      -2.5929      1.00000
      3      -1.2222      1.00000
      4       0.5460      1.00000
      5       0.6632      1.00000
      6       0.7036      1.00000
      7       1.4612      1.00000
      8       1.6847      1.00000
      9       2.8005      1.00261
     10       2.9209      1.01927
     11       4.3045     -0.00000
     12       5.0006     -0.00000
     13       5.6952     -0.00000
     14       5.9980     -0.00000
     15       7.6369     -0.00000
     16       7.6610     -0.00000
 Fermi energy:         3.2590330127

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0260      1.00000
      2     -10.0897      1.00000
      3      -8.6608      1.00000
      4      -6.7271      1.00000
      5      -4.1991      1.00000
      6      -1.5669      1.00000
      7       1.8430      1.00000
      8       4.7645     -0.00000
      9       5.3596     -0.00000
     10       7.9177     -0.00000
     11       8.0378     -0.00000
     12      11.8892      0.00000
     13      12.2349      0.00000
     14      15.9216      0.00000
     15      15.9412      0.00000
     16      15.9697      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4159      1.00000
      2      -9.4791      1.00000
      3      -8.0464      1.00000
      4      -6.1074      1.00000
      5      -3.5649      1.00000
      6      -0.9531      1.00000
      7       2.4627      1.00000
      8       5.2908     -0.00000
      9       5.8703     -0.00000
     10       8.3804     -0.00000
     11       8.4998     -0.00000
     12      10.5007      0.00000
     13      11.0795      0.00000
     14      12.2549      0.00000
     15      12.3851      0.00000
     16      12.8608      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4159      1.00000
      2      -9.4791      1.00000
      3      -8.0464      1.00000
      4      -6.1074      1.00000
      5      -3.5649      1.00000
      6      -0.9531      1.00000
      7       2.4627      1.00000
      8       5.2908     -0.00000
      9       5.8703     -0.00000
     10       8.3804     -0.00000
     11       8.4998     -0.00000
     12      10.5007      0.00000
     13      11.0795      0.00000
     14      12.2549      0.00000
     15      12.3851      0.00000
     16      12.8608      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4159      1.00000
      2      -9.4791      1.00000
      3      -8.0464      1.00000
      4      -6.1074      1.00000
      5      -3.5649      1.00000
      6      -0.9531      1.00000
      7       2.4627      1.00000
      8       5.2908     -0.00000
      9       5.8703     -0.00000
     10       8.3804     -0.00000
     11       8.4998     -0.00000
     12      10.5007      0.00000
     13      11.0795      0.00000
     14      12.2549      0.00000
     15      12.3851      0.00000
     16      12.8608      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5848      1.00000
      2      -7.6459      1.00000
      3      -6.2012      1.00000
      4      -4.2500      1.00000
      5      -1.6840      1.00000
      6       0.8502      1.00000
      7       3.7500     -0.00149
      8       4.5863     -0.00000
      9       5.3606     -0.00000
     10       6.5136     -0.00000
     11       7.0660     -0.00000
     12       7.4410     -0.00000
     13       8.3176     -0.00000
     14       9.8835      0.00000
     15      10.1119      0.00000
     16      10.5018      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5848      1.00000
      2      -7.6459      1.00000
      3      -6.2012      1.00000
      4      -4.2500      1.00000
      5      -1.6840      1.00000
      6       0.8502      1.00000
      7       3.7500     -0.00149
      8       4.5863     -0.00000
      9       5.3606     -0.00000
     10       6.5136     -0.00000
     11       7.0660     -0.00000
     12       7.4410     -0.00000
     13       8.3176     -0.00000
     14       9.8835      0.00000
     15      10.1119      0.00000
     16      10.5018      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5848      1.00000
      2      -7.6459      1.00000
      3      -6.2012      1.00000
      4      -4.2500      1.00000
      5      -1.6840      1.00000
      6       0.8502      1.00000
      7       3.7500     -0.00149
      8       4.5863     -0.00000
      9       5.3606     -0.00000
     10       6.5136     -0.00000
     11       7.0660     -0.00000
     12       7.4410     -0.00000
     13       8.3176     -0.00000
     14       9.8835      0.00000
     15      10.1119      0.00000
     16      10.5018      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5228      1.00000
      2      -4.5837      1.00000
      3      -3.1299      1.00000
      4      -1.2891      1.00000
      5      -1.1989      1.00000
      6      -0.3330      1.00000
      7       1.0495      1.00000
      8       1.8960      1.00000
      9       3.2793      0.41883
     10       3.9961     -0.00000
     11       5.6875     -0.00000
     12       7.0950     -0.00000
     13       7.9185     -0.00000
     14       9.4948      0.00000
     15       9.9434      0.00000
     16      10.2168      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5228      1.00000
      2      -4.5837      1.00000
      3      -3.1299      1.00000
      4      -1.2891      1.00000
      5      -1.1989      1.00000
      6      -0.3330      1.00000
      7       1.0495      1.00000
      8       1.8960      1.00000
      9       3.2793      0.41883
     10       3.9961     -0.00000
     11       5.6875     -0.00000
     12       7.0950     -0.00000
     13       7.9185     -0.00000
     14       9.4948      0.00000
     15       9.9434      0.00000
     16      10.2168      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5228      1.00000
      2      -4.5837      1.00000
      3      -3.1299      1.00000
      4      -1.2891      1.00000
      5      -1.1989      1.00000
      6      -0.3330      1.00000
      7       1.0495      1.00000
      8       1.8960      1.00000
      9       3.2793      0.41881
     10       3.9961     -0.00000
     11       5.6875     -0.00000
     12       7.0950     -0.00000
     13       7.9185     -0.00000
     14       9.4948      0.00000
     15       9.9434      0.00000
     16      10.2378      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1956      1.00000
      2      -8.2575      1.00000
      3      -6.8170      1.00000
      4      -4.8693      1.00000
      5      -2.3061      1.00000
      6       0.2601      1.00000
      7       3.6005     -0.01837
      8       6.1516     -0.00000
      9       6.8182     -0.00000
     10       7.7187     -0.00000
     11       7.8459     -0.00000
     12       8.3971     -0.00000
     13       8.5826     -0.00000
     14       9.4851      0.00000
     15       9.6659      0.00000
     16       9.7228      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1956      1.00000
      2      -8.2575      1.00000
      3      -6.8170      1.00000
      4      -4.8693      1.00000
      5      -2.3061      1.00000
      6       0.2601      1.00000
      7       3.6005     -0.01837
      8       6.1516     -0.00000
      9       6.8182     -0.00000
     10       7.7187     -0.00000
     11       7.8459     -0.00000
     12       8.3971     -0.00000
     13       8.5826     -0.00000
     14       9.4851      0.00000
     15       9.6654      0.00000
     16       9.7219      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1956      1.00000
      2      -8.2575      1.00000
      3      -6.8170      1.00000
      4      -4.8693      1.00000
      5      -2.3061      1.00000
      6       0.2601      1.00000
      7       3.6005     -0.01837
      8       6.1516     -0.00000
      9       6.8182     -0.00000
     10       7.7187     -0.00000
     11       7.8459     -0.00000
     12       8.3971     -0.00000
     13       8.5826     -0.00000
     14       9.4851      0.00000
     15       9.6656      0.00000
     16       9.7297      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7507      1.00000
      2      -5.8108      1.00000
      3      -4.3567      1.00000
      4      -2.4065      1.00000
      5       0.0992      1.00000
      6       1.6992      1.00000
      7       2.4890      1.00000
      8       3.1463      0.90420
      9       4.3026     -0.00000
     10       5.4960     -0.00000
     11       6.0012     -0.00000
     12       6.3236     -0.00000
     13       7.0187     -0.00000
     14       8.1181     -0.00000
     15       8.5289     -0.00000
     16       8.9665      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7507      1.00000
      2      -5.8108      1.00000
      3      -4.3567      1.00000
      4      -2.4065      1.00000
      5       0.0992      1.00000
      6       1.6992      1.00000
      7       2.4890      1.00000
      8       3.1463      0.90420
      9       4.3026     -0.00000
     10       5.4960     -0.00000
     11       6.0012     -0.00000
     12       6.3236     -0.00000
     13       7.0187     -0.00000
     14       8.1180     -0.00000
     15       8.5345     -0.00000
     16       8.9665      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7507      1.00000
      2      -5.8108      1.00000
      3      -4.3567      1.00000
      4      -2.4065      1.00000
      5       0.0992      1.00000
      6       1.6992      1.00000
      7       2.4890      1.00000
      8       3.1463      0.90419
      9       4.3026     -0.00000
     10       5.4960     -0.00000
     11       6.0012     -0.00000
     12       6.3236     -0.00000
     13       7.0187     -0.00000
     14       8.1180     -0.00000
     15       8.5319     -0.00000
     16       8.9665      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7507      1.00000
      2      -5.8108      1.00000
      3      -4.3567      1.00000
      4      -2.4065      1.00000
      5       0.0992      1.00000
      6       1.6992      1.00000
      7       2.4890      1.00000
      8       3.1463      0.90420
      9       4.3026     -0.00000
     10       5.4960     -0.00000
     11       6.0012     -0.00000
     12       6.3236     -0.00000
     13       7.0187     -0.00000
     14       8.1180     -0.00000
     15       8.5360     -0.00000
     16       8.9665      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7507      1.00000
      2      -5.8108      1.00000
      3      -4.3567      1.00000
      4      -2.4065      1.00000
      5       0.0992      1.00000
      6       1.6992      1.00000
      7       2.4890      1.00000
      8       3.1463      0.90419
      9       4.3026     -0.00000
     10       5.4960     -0.00000
     11       6.0012     -0.00000
     12       6.3236     -0.00000
     13       7.0187     -0.00000
     14       8.1180     -0.00000
     15       8.5285     -0.00000
     16       8.9665      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7507      1.00000
      2      -5.8108      1.00000
      3      -4.3567      1.00000
      4      -2.4065      1.00000
      5       0.0992      1.00000
      6       1.6992      1.00000
      7       2.4890      1.00000
      8       3.1463      0.90420
      9       4.3026     -0.00000
     10       5.4960     -0.00000
     11       6.0012     -0.00000
     12       6.3236     -0.00000
     13       7.0187     -0.00000
     14       8.1181     -0.00000
     15       8.5291     -0.00000
     16       8.9666      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0919      1.00000
      2      -3.0482      1.00000
      3      -2.1577      1.00000
      4      -2.1393      1.00000
      5      -0.9514      1.00000
      6      -0.5233      1.00000
      7       1.0758      1.00000
      8       1.8045      1.00000
      9       3.8114     -0.00034
     10       3.9816     -0.00000
     11       5.2015     -0.00000
     12       6.1284     -0.00000
     13       6.3143     -0.00000
     14       6.7920     -0.00000
     15       7.7957     -0.00000
     16       9.0747      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0919      1.00000
      2      -3.0482      1.00000
      3      -2.1577      1.00000
      4      -2.1393      1.00000
      5      -0.9514      1.00000
      6      -0.5233      1.00000
      7       1.0758      1.00000
      8       1.8045      1.00000
      9       3.8114     -0.00034
     10       3.9816     -0.00000
     11       5.2015     -0.00000
     12       6.1284     -0.00000
     13       6.3143     -0.00000
     14       6.7920     -0.00000
     15       7.7957     -0.00000
     16       9.0741      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0919      1.00000
      2      -3.0482      1.00000
      3      -2.1577      1.00000
      4      -2.1393      1.00000
      5      -0.9514      1.00000
      6      -0.5233      1.00000
      7       1.0758      1.00000
      8       1.8045      1.00000
      9       3.8114     -0.00034
     10       3.9816     -0.00000
     11       5.2015     -0.00000
     12       6.1284     -0.00000
     13       6.3143     -0.00000
     14       6.7920     -0.00000
     15       7.7957     -0.00000
     16       9.0744      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6849      1.00000
      2      -2.7548      1.00000
      3      -1.3243      1.00000
      4       0.4265      1.00000
      5       0.5763      1.00000
      6       0.6044      1.00000
      7       1.3405      1.00000
      8       1.5308      1.00000
      9       2.7184      1.00042
     10       2.8161      1.00382
     11       4.1327     -0.00000
     12       4.8793     -0.00000
     13       5.5342     -0.00000
     14       5.7913     -0.00000
     15       7.5217     -0.00000
     16       7.5574     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6849      1.00000
      2      -2.7548      1.00000
      3      -1.3243      1.00000
      4       0.4265      1.00000
      5       0.5763      1.00000
      6       0.6044      1.00000
      7       1.3405      1.00000
      8       1.5308      1.00000
      9       2.7184      1.00042
     10       2.8161      1.00382
     11       4.1327     -0.00000
     12       4.8793     -0.00000
     13       5.5342     -0.00000
     14       5.7913     -0.00000
     15       7.5217     -0.00000
     16       7.5574     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6849      1.00000
      2      -2.7548      1.00000
      3      -1.3243      1.00000
      4       0.4265      1.00000
      5       0.5763      1.00000
      6       0.6044      1.00000
      7       1.3405      1.00000
      8       1.5308      1.00000
      9       2.7184      1.00042
     10       2.8161      1.00382
     11       4.1327     -0.00000
     12       4.8793     -0.00000
     13       5.5342     -0.00000
     14       5.7913     -0.00000
     15       7.5217     -0.00000
     16       7.5574     -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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.762  23.486   0.000  -0.005  -0.000   0.000  -0.014  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.465  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.468  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.465
  0.000   0.000   5.465  -0.000   0.000  15.755  -0.000   0.000
 -0.008  -0.014  -0.000   5.468  -0.000  -0.000  15.763  -0.000
 -0.000  -0.000   0.000  -0.000   5.465   0.000  -0.000  15.755
 pseudopotential strength for first ion, spin component:           2
  8.063  13.765  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 13.765  23.490  -0.000  -0.005  -0.000  -0.000  -0.016  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.010  -0.016  -0.000   5.470  -0.000  -0.000  15.768  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.622 -61.759  -0.000   0.092   0.000   0.000  -0.052  -0.000
-61.759  32.988   0.000  -0.057  -0.000  -0.000   0.029   0.000
 -0.000   0.000   2.134   0.000  -0.000  -0.331  -0.000   0.000
  0.092  -0.057   0.000   1.649   0.000  -0.000  -0.254  -0.000
  0.000  -0.000  -0.000   0.000   2.134   0.000  -0.000  -0.331
  0.000  -0.000  -0.331  -0.000   0.000   0.051   0.000  -0.000
 -0.052   0.029  -0.000  -0.254  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.331  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -2.471   1.305   0.000   0.402  -0.000  -0.000  -0.057   0.000
  1.305  -0.689  -0.000  -0.213   0.000   0.000   0.030  -0.000
  0.000  -0.000  -0.024  -0.000   0.000   0.004   0.000  -0.000
  0.402  -0.213  -0.000  -0.034  -0.000   0.000   0.005   0.000
 -0.000   0.000   0.000  -0.000  -0.024  -0.000   0.000   0.004
 -0.000   0.000   0.004   0.000  -0.000  -0.001  -0.000   0.000
 -0.057   0.030   0.000   0.005   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.004   0.000  -0.000  -0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.5158: real time     44.8290
    FORNL :  cpu time      0.3935: real time      0.3984
    FORCOR:  cpu time      1.9624: real time      1.9736
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.789E-06 -.110E-07 0.186E+03   0.436E-13 0.276E-13 -.184E+03   -.414E-06 -.121E-06 -.151E+01
   0.425E-05 -.154E-05 0.932E+02   -.334E-14 0.185E-14 -.937E+02   -.479E-05 0.193E-05 0.576E+00
   -.475E-06 -.488E-06 0.238E+01   -.155E-12 -.921E-13 -.220E+01   0.248E-06 0.357E-06 -.412E+00
   -.384E-05 0.375E-05 -.926E+02   0.161E-12 0.977E-13 0.931E+02   0.394E-05 -.462E-05 -.527E+00
   -.433E-05 -.118E-05 -.189E+03   -.560E-13 -.320E-13 0.187E+03   0.415E-05 0.122E-05 0.186E+01
 -----------------------------------------------------------------------------------------------
   -.200E-05 0.162E-05 0.585E-03   -.971E-14 0.313E-14 0.284E-13   0.314E-05 -.123E-05 -.139E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000      0.197449
      0.00000      0.00000      2.33311        -0.000000      0.000001      0.035870
      1.42873      0.82488      4.66621        -0.000000     -0.000000     -0.220620
      2.85746      1.64976      6.92851         0.000001     -0.000000     -0.011309
      0.00000      0.00000      9.20356        -0.000000      0.000000     -0.001391
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.014022


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92900151 eV

  energy  without entropy=      -13.93000917  energy(sigma->0) =      -13.92933740
 
 d Force =-0.2070589E-06[ 0.891E-06,-0.131E-05]  d Energy = 0.1776425E-05-0.198E-05
 d Force =-0.2826100E-01[-0.283E-01,-0.283E-01]  d Ewald  =-0.2826100E-01 0.114E-11


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


    POTLOK:  cpu time      1.9571: real time      1.9684


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.626E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0881
 eigenvalue spectrum of G is  0.0881


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


    WAVPRE:  cpu time      0.0060: real time      0.0637
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0292: real time      0.0294
    POTLOK:  cpu time      1.9665: real time      1.9783
    EDDIAG:  cpu time     63.7748: real time     64.2970
    CHARGE:  cpu time      0.1281: real time      0.1294
 writing wavefunctions
     LOOP+:  cpu time    844.3609: real time    851.5369


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


    POTLOK:  cpu time      0.7223: real time      0.7280
    SETDIJ:  cpu time      1.2426: real time      1.2481
    TRIAL :  cpu time     64.5241: real time     65.0511
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1286: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     66.6225: real time     67.1628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3421463E-03  (-0.1080241E-02)
 number of electron      15.0000000 magnetization      -0.2762625
 augmentation part        0.0007809 magnetization       0.0000829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87604401
  -Hartree energ DENC   =      -734.71406019
  -exchange      EXHF   =        33.56376185
  -V(xc)+E(xc)   XCENC  =       -83.46816835
  PAW double counting   =    100593.38641811  -100492.44054425
  entropy T*S    EENTRO =         0.00100714
  eigenvalues    EBANDS =       -35.71452935
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92865997 eV

  energy without entropy =      -13.92966710  energy(sigma->0) =      -13.92899568
  exchange ACFDT corr.  =        -0.00315648  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7271
    SETDIJ:  cpu time      1.2428: real time      1.2479
    TRIAL :  cpu time     64.6311: real time     65.1611
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1284: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     66.7257: real time     67.2677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1979202E-03  (-0.1483250E-03)
 number of electron      15.0000000 magnetization      -0.2762558
 augmentation part        0.0007796 magnetization       0.0000831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87604401
  -Hartree energ DENC   =      -735.05412565
  -exchange      EXHF   =        33.56471885
  -V(xc)+E(xc)   XCENC  =       -83.46781356
  PAW double counting   =    100597.93257423  -100496.98674056
  entropy T*S    EENTRO =         0.00100578
  eigenvalues    EBANDS =       -35.37590659
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92885789 eV

  energy without entropy =      -13.92986366  energy(sigma->0) =      -13.92919314
  exchange ACFDT corr.  =        -0.00317339  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2433: real time      1.2484
    TRIAL :  cpu time     64.3556: real time     64.8806
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1280: real time      0.1292
    --------------------------------------------
      LOOP:  cpu time     66.4516: real time     66.9886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8902878E-04  (-0.1796125E-03)
 number of electron      15.0000000 magnetization      -0.2762295
 augmentation part        0.0007794 magnetization       0.0000828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87604401
  -Hartree energ DENC   =      -735.22006432
  -exchange      EXHF   =        33.56521622
  -V(xc)+E(xc)   XCENC  =       -83.46762057
  PAW double counting   =    100599.85169764  -100498.90588616
  entropy T*S    EENTRO =         0.00101632
  eigenvalues    EBANDS =       -35.21072377
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92894691 eV

  energy without entropy =      -13.92996323  energy(sigma->0) =      -13.92928569
  exchange ACFDT corr.  =        -0.00317622  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7273
    SETDIJ:  cpu time      1.2433: real time      1.2484
    TRIAL :  cpu time     64.5022: real time     65.0298
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1284: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     66.5976: real time     67.1372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3535344E-05  (-0.1078566E-03)
 number of electron      15.0000000 magnetization      -0.2762412
 augmentation part        0.0007795 magnetization       0.0000823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87604401
  -Hartree energ DENC   =      -735.12170322
  -exchange      EXHF   =        33.56497473
  -V(xc)+E(xc)   XCENC  =       -83.46770262
  PAW double counting   =    100598.46731300  -100497.52149564
  entropy T*S    EENTRO =         0.00101632
  eigenvalues    EBANDS =       -35.30877419
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92894338 eV

  energy without entropy =      -13.92995970  energy(sigma->0) =      -13.92928215
  exchange ACFDT corr.  =        -0.00317001  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7290
    SETDIJ:  cpu time      1.2438: real time      1.2488
    TRIAL :  cpu time     64.6001: real time     65.1287
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1286: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     66.6978: real time     67.2384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5626499E-04  (-0.1390682E-04)
 number of electron      15.0000000 magnetization      -0.2762528
 augmentation part        0.0007795 magnetization       0.0000821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87604401
  -Hartree energ DENC   =      -734.98968058
  -exchange      EXHF   =        33.56462477
  -V(xc)+E(xc)   XCENC  =       -83.46783347
  PAW double counting   =    100597.03300647  -100496.08717588
  entropy T*S    EENTRO =         0.00101368
  eigenvalues    EBANDS =       -35.44038553
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92899964 eV

  energy without entropy =      -13.93001332  energy(sigma->0) =      -13.92933754
  exchange ACFDT corr.  =        -0.00316814  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7276
    SETDIJ:  cpu time      1.2447: real time      1.2499
    TRIAL :  cpu time     64.5465: real time     65.0812
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1284: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     66.6436: real time     67.1902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1641575E-04  (-0.4366985E-04)
 number of electron      15.0000000 magnetization      -0.2762466
 augmentation part        0.0007796 magnetization       0.0000822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87604401
  -Hartree energ DENC   =      -734.98189753
  -exchange      EXHF   =        33.56460402
  -V(xc)+E(xc)   XCENC  =       -83.46784168
  PAW double counting   =    100597.22725159  -100496.28141814
  entropy T*S    EENTRO =         0.00101496
  eigenvalues    EBANDS =       -35.44812343
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92898323 eV

  energy without entropy =      -13.92999819  energy(sigma->0) =      -13.92932155
  exchange ACFDT corr.  =        -0.00316912  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7285
    SETDIJ:  cpu time      1.2444: real time      1.2495
    TRIAL :  cpu time     64.4459: real time     64.9759
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1284: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     66.5431: real time     67.0855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2076218E-04  ( 0.8602422E-06)
 number of electron      15.0000000 magnetization      -0.2762446
 augmentation part        0.0007798 magnetization       0.0000822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87604401
  -Hartree energ DENC   =      -735.04753912
  -exchange      EXHF   =        33.56477215
  -V(xc)+E(xc)   XCENC  =       -83.46777578
  PAW double counting   =    100598.28229438  -100497.33646286
  entropy T*S    EENTRO =         0.00101564
  eigenvalues    EBANDS =       -35.38273599
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92900399 eV

  energy without entropy =      -13.93001963  energy(sigma->0) =      -13.92934254
  exchange ACFDT corr.  =        -0.00316926  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7288
    SETDIJ:  cpu time      1.2431: real time      1.2482
    TRIAL :  cpu time     64.5511: real time     65.0805
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1297
    --------------------------------------------
      LOOP:  cpu time     66.6473: real time     67.1892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5248890E-05  (-0.1245650E-04)
 number of electron      15.0000000 magnetization      -0.2762508
 augmentation part        0.0007799 magnetization       0.0000821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87604401
  -Hartree energ DENC   =      -735.08153405
  -exchange      EXHF   =        33.56485497
  -V(xc)+E(xc)   XCENC  =       -83.46774369
  PAW double counting   =    100598.93752837  -100497.99169813
  entropy T*S    EENTRO =         0.00101496
  eigenvalues    EBANDS =       -35.34885010
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92899874 eV

  energy without entropy =      -13.93001370  energy(sigma->0) =      -13.92933706
  exchange ACFDT corr.  =        -0.00316927  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2440: real time      1.2495
    TRIAL :  cpu time     64.4918: real time     65.0204
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time     63.9434: real time     64.4634
    CHARGE:  cpu time      0.1280: real time      0.1293
    --------------------------------------------
      LOOP:  cpu time    130.5324: real time    131.5934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4813512E-05  (-0.1995627E-06)
 number of electron      15.0000000 magnetization      -0.2762521
 augmentation part        0.0007801 magnetization       0.0000821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       436.87604401
  -Hartree energ DENC   =      -735.06277406
  -exchange      EXHF   =        33.56472482
  -V(xc)+E(xc)   XCENC  =       -83.46776585
  PAW double counting   =    100598.90650977  -100497.96067629
  entropy T*S    EENTRO =         0.00101585
  eigenvalues    EBANDS =       -35.36753935
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92900356 eV

  energy without entropy =      -13.93001940  energy(sigma->0) =      -13.92934217
  exchange ACFDT corr.  =        -0.00316920  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9319


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7805       2 -69.6916       3 -69.7991       4 -69.6940       5 -69.7853
 
 
 
 E-fermi :   3.2592     XC(G=0):  -5.0901     alpha+bet : -8.9779

 Fermi energy:         3.2592215998

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9383      1.00000
      2      -9.9502      1.00000
      3      -8.5652      1.00000
      4      -6.6036      1.00000
      5      -4.0962      1.00000
      6      -1.3809      1.00000
      7       1.9303      1.00000
      8       4.8322     -0.00000
      9       5.3850     -0.00000
     10       7.9569     -0.00000
     11       8.0893     -0.00000
     12      11.9423      0.00000
     13      12.2750      0.00000
     14      15.9786      0.00000
     15      16.0134      0.00000
     16      16.0305      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3272      1.00000
      2      -9.3369      1.00000
      3      -7.9489      1.00000
      4      -5.9803      1.00000
      5      -3.4585      1.00000
      6      -0.7585      1.00000
      7       2.5531      1.00000
      8       5.3620     -0.00000
      9       5.8956     -0.00000
     10       8.4229     -0.00000
     11       8.5466     -0.00000
     12      10.5734      0.00000
     13      11.2058      0.00000
     14      12.3268      0.00000
     15      12.4452      0.00000
     16      12.9130      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3272      1.00000
      2      -9.3369      1.00000
      3      -7.9489      1.00000
      4      -5.9803      1.00000
      5      -3.4585      1.00000
      6      -0.7585      1.00000
      7       2.5531      1.00000
      8       5.3620     -0.00000
      9       5.8956     -0.00000
     10       8.4229     -0.00000
     11       8.5466     -0.00000
     12      10.5734      0.00000
     13      11.2058      0.00000
     14      12.3268      0.00000
     15      12.4452      0.00000
     16      12.9130      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3272      1.00000
      2      -9.3369      1.00000
      3      -7.9489      1.00000
      4      -5.9803      1.00000
      5      -3.4585      1.00000
      6      -0.7585      1.00000
      7       2.5531      1.00000
      8       5.3620     -0.00000
      9       5.8956     -0.00000
     10       8.4229     -0.00000
     11       8.5466     -0.00000
     12      10.5734      0.00000
     13      11.2058      0.00000
     14      12.3268      0.00000
     15      12.4452      0.00000
     16      12.9130      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4927      1.00000
      2      -7.4951      1.00000
      3      -6.0990      1.00000
      4      -4.1141      1.00000
      5      -1.5745      1.00000
      6       1.0453      1.00000
      7       3.8306     -0.00021
      8       4.7448     -0.00000
      9       5.5283     -0.00000
     10       6.6043     -0.00000
     11       7.1504     -0.00000
     12       7.4789     -0.00000
     13       8.4398     -0.00000
     14       9.9273      0.00000
     15      10.1872      0.00000
     16      10.5629      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4927      1.00000
      2      -7.4951      1.00000
      3      -6.0990      1.00000
      4      -4.1141      1.00000
      5      -1.5745      1.00000
      6       1.0453      1.00000
      7       3.8306     -0.00021
      8       4.7448     -0.00000
      9       5.5283     -0.00000
     10       6.6043     -0.00000
     11       7.1504     -0.00000
     12       7.4789     -0.00000
     13       8.4398     -0.00000
     14       9.9273      0.00000
     15      10.1872      0.00000
     16      10.5629      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4927      1.00000
      2      -7.4951      1.00000
      3      -6.0990      1.00000
      4      -4.1141      1.00000
      5      -1.5745      1.00000
      6       1.0453      1.00000
      7       3.8306     -0.00021
      8       4.7448     -0.00000
      9       5.5283     -0.00000
     10       6.6043     -0.00000
     11       7.1504     -0.00000
     12       7.4789     -0.00000
     13       8.4398     -0.00000
     14       9.9273      0.00000
     15      10.1872      0.00000
     16      10.5629      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4244      1.00000
      2      -4.4155      1.00000
      3      -3.0223      1.00000
      4      -1.1722      1.00000
      5      -1.0775      1.00000
      6      -0.1696      1.00000
      7       1.1341      1.00000
      8       2.0846      1.00000
      9       3.4479     -0.01749
     10       4.2117     -0.00000
     11       5.8004     -0.00000
     12       7.1891     -0.00000
     13       8.0727     -0.00000
     14       9.5626      0.00000
     15       9.9735      0.00000
     16      10.5349      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4244      1.00000
      2      -4.4155      1.00000
      3      -3.0223      1.00000
      4      -1.1722      1.00000
      5      -1.0775      1.00000
      6      -0.1696      1.00000
      7       1.1341      1.00000
      8       2.0846      1.00000
      9       3.4479     -0.01749
     10       4.2117     -0.00000
     11       5.8004     -0.00000
     12       7.1891     -0.00000
     13       8.0727     -0.00000
     14       9.5626      0.00000
     15       9.9735      0.00000
     16      10.4843      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4244      1.00000
      2      -4.4155      1.00000
      3      -3.0223      1.00000
      4      -1.1722      1.00000
      5      -1.0775      1.00000
      6      -0.1696      1.00000
      7       1.1341      1.00000
      8       2.0846      1.00000
      9       3.4479     -0.01749
     10       4.2117     -0.00000
     11       5.8004     -0.00000
     12       7.1891     -0.00000
     13       8.0727     -0.00000
     14       9.5626      0.00000
     15       9.9735      0.00000
     16      10.4012      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1048      1.00000
      2      -8.1100      1.00000
      3      -6.7164      1.00000
      4      -4.7362      1.00000
      5      -2.1953      1.00000
      6       0.4645      1.00000
      7       3.6954     -0.00432
      8       6.2393     -0.00000
      9       6.8385     -0.00000
     10       7.7921     -0.00000
     11       7.9183     -0.00000
     12       8.5538     -0.00000
     13       8.7377      0.00000
     14       9.5458      0.00000
     15       9.7341      0.00000
     16       9.7999      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1048      1.00000
      2      -8.1100      1.00000
      3      -6.7164      1.00000
      4      -4.7362      1.00000
      5      -2.1953      1.00000
      6       0.4645      1.00000
      7       3.6954     -0.00432
      8       6.2393     -0.00000
      9       6.8385     -0.00000
     10       7.7921     -0.00000
     11       7.9183     -0.00000
     12       8.5538     -0.00000
     13       8.7377      0.00000
     14       9.5458      0.00000
     15       9.7348      0.00000
     16       9.7971      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1048      1.00000
      2      -8.1100      1.00000
      3      -6.7164      1.00000
      4      -4.7362      1.00000
      5      -2.1953      1.00000
      6       0.4645      1.00000
      7       3.6954     -0.00432
      8       6.2393     -0.00000
      9       6.8385     -0.00000
     10       7.7921     -0.00000
     11       7.9183     -0.00000
     12       8.5538     -0.00000
     13       8.7377      0.00000
     14       9.5458      0.00000
     15       9.7353      0.00000
     16       9.7998      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6561      1.00000
      2      -5.6524      1.00000
      3      -4.2527      1.00000
      4      -2.2691      1.00000
      5       0.1963      1.00000
      6       1.7823      1.00000
      7       2.6130      1.00002
      8       3.4550     -0.02230
      9       4.4138     -0.00000
     10       5.5818     -0.00000
     11       6.1376     -0.00000
     12       6.4564     -0.00000
     13       7.1460     -0.00000
     14       8.1928     -0.00000
     15       8.6350     -0.00000
     16       9.0012      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6561      1.00000
      2      -5.6524      1.00000
      3      -4.2527      1.00000
      4      -2.2691      1.00000
      5       0.1963      1.00000
      6       1.7823      1.00000
      7       2.6130      1.00002
      8       3.4550     -0.02230
      9       4.4138     -0.00000
     10       5.5818     -0.00000
     11       6.1376     -0.00000
     12       6.4564     -0.00000
     13       7.1460     -0.00000
     14       8.1928     -0.00000
     15       8.6360     -0.00000
     16       9.0013      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6561      1.00000
      2      -5.6524      1.00000
      3      -4.2527      1.00000
      4      -2.2691      1.00000
      5       0.1963      1.00000
      6       1.7823      1.00000
      7       2.6130      1.00002
      8       3.4550     -0.02230
      9       4.4138     -0.00000
     10       5.5818     -0.00000
     11       6.1376     -0.00000
     12       6.4564     -0.00000
     13       7.1460     -0.00000
     14       8.1928     -0.00000
     15       8.6414     -0.00000
     16       9.0012      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6561      1.00000
      2      -5.6524      1.00000
      3      -4.2527      1.00000
      4      -2.2691      1.00000
      5       0.1963      1.00000
      6       1.7823      1.00000
      7       2.6130      1.00002
      8       3.4550     -0.02230
      9       4.4138     -0.00000
     10       5.5818     -0.00000
     11       6.1376     -0.00000
     12       6.4564     -0.00000
     13       7.1460     -0.00000
     14       8.1928     -0.00000
     15       8.6352     -0.00000
     16       9.0013      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6561      1.00000
      2      -5.6524      1.00000
      3      -4.2527      1.00000
      4      -2.2691      1.00000
      5       0.1963      1.00000
      6       1.7823      1.00000
      7       2.6130      1.00002
      8       3.4550     -0.02230
      9       4.4138     -0.00000
     10       5.5818     -0.00000
     11       6.1376     -0.00000
     12       6.4564     -0.00000
     13       7.1460     -0.00000
     14       8.1928     -0.00000
     15       8.6349     -0.00000
     16       9.0013      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6561      1.00000
      2      -5.6524      1.00000
      3      -4.2527      1.00000
      4      -2.2691      1.00000
      5       0.1963      1.00000
      6       1.7823      1.00000
      7       2.6130      1.00002
      8       3.4550     -0.02230
      9       4.4138     -0.00000
     10       5.5818     -0.00000
     11       6.1376     -0.00000
     12       6.4564     -0.00000
     13       7.1460     -0.00000
     14       8.1928     -0.00000
     15       8.6359     -0.00000
     16       9.0012      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9891      1.00000
      2      -2.9538      1.00000
      3      -1.9961      1.00000
      4      -1.9532      1.00000
      5      -0.8499      1.00000
      6      -0.4178      1.00000
      7       1.1611      1.00000
      8       2.0178      1.00000
      9       3.9240     -0.00001
     10       4.0871     -0.00000
     11       5.2888     -0.00000
     12       6.2559     -0.00000
     13       6.5160     -0.00000
     14       7.0099     -0.00000
     15       7.8807     -0.00000
     16       9.1717      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9891      1.00000
      2      -2.9538      1.00000
      3      -1.9961      1.00000
      4      -1.9532      1.00000
      5      -0.8499      1.00000
      6      -0.4178      1.00000
      7       1.1611      1.00000
      8       2.0178      1.00000
      9       3.9240     -0.00001
     10       4.0871     -0.00000
     11       5.2888     -0.00000
     12       6.2559     -0.00000
     13       6.5160     -0.00000
     14       7.0099     -0.00000
     15       7.8807     -0.00000
     16       9.1717      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9891      1.00000
      2      -2.9538      1.00000
      3      -1.9961      1.00000
      4      -1.9532      1.00000
      5      -0.8499      1.00000
      6      -0.4178      1.00000
      7       1.1611      1.00000
      8       2.0178      1.00000
      9       3.9240     -0.00001
     10       4.0871     -0.00000
     11       5.2888     -0.00000
     12       6.2559     -0.00000
     13       6.5160     -0.00000
     14       7.0099     -0.00000
     15       7.8807     -0.00000
     16       9.1717      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5894      1.00000
      2      -2.5914      1.00000
      3      -1.2226      1.00000
      4       0.5442      1.00000
      5       0.6588      1.00000
      6       0.7046      1.00000
      7       1.4629      1.00000
      8       1.6859      1.00000
      9       2.7967      1.00261
     10       2.9244      1.01928
     11       4.3041     -0.00000
     12       5.0005     -0.00000
     13       5.6956     -0.00000
     14       5.9976     -0.00000
     15       7.6366     -0.00000
     16       7.6603     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5894      1.00000
      2      -2.5914      1.00000
      3      -1.2226      1.00000
      4       0.5442      1.00000
      5       0.6588      1.00000
      6       0.7046      1.00000
      7       1.4629      1.00000
      8       1.6859      1.00000
      9       2.7967      1.00261
     10       2.9244      1.01928
     11       4.3041     -0.00000
     12       5.0005     -0.00000
     13       5.6956     -0.00000
     14       5.9976     -0.00000
     15       7.6366     -0.00000
     16       7.6603     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5894      1.00000
      2      -2.5914      1.00000
      3      -1.2226      1.00000
      4       0.5442      1.00000
      5       0.6588      1.00000
      6       0.7046      1.00000
      7       1.4629      1.00000
      8       1.6859      1.00000
      9       2.7967      1.00261
     10       2.9244      1.01928
     11       4.3041     -0.00000
     12       5.0006     -0.00000
     13       5.6956     -0.00000
     14       5.9976     -0.00000
     15       7.6366     -0.00000
     16       7.6603     -0.00000
 Fermi energy:         3.2592215998

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0285      1.00000
      2     -10.0883      1.00000
      3      -8.6612      1.00000
      4      -6.7268      1.00000
      5      -4.1997      1.00000
      6      -1.5674      1.00000
      7       1.8431      1.00000
      8       4.7642     -0.00000
      9       5.3601     -0.00000
     10       7.9179     -0.00000
     11       8.0379     -0.00000
     12      11.8893      0.00000
     13      12.2349      0.00000
     14      15.9173      0.00000
     15      15.9351      0.00000
     16      15.9650      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4184      1.00000
      2      -9.4777      1.00000
      3      -8.0468      1.00000
      4      -6.1071      1.00000
      5      -3.5655      1.00000
      6      -0.9536      1.00000
      7       2.4628      1.00000
      8       5.2905     -0.00000
      9       5.8708     -0.00000
     10       8.3805     -0.00000
     11       8.4999     -0.00000
     12      10.4977      0.00000
     13      11.0814      0.00000
     14      12.2547      0.00000
     15      12.3850      0.00000
     16      12.8606      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4184      1.00000
      2      -9.4777      1.00000
      3      -8.0468      1.00000
      4      -6.1071      1.00000
      5      -3.5655      1.00000
      6      -0.9536      1.00000
      7       2.4628      1.00000
      8       5.2905     -0.00000
      9       5.8708     -0.00000
     10       8.3805     -0.00000
     11       8.4999     -0.00000
     12      10.4977      0.00000
     13      11.0814      0.00000
     14      12.2547      0.00000
     15      12.3850      0.00000
     16      12.8606      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4184      1.00000
      2      -9.4777      1.00000
      3      -8.0468      1.00000
      4      -6.1071      1.00000
      5      -3.5655      1.00000
      6      -0.9536      1.00000
      7       2.4628      1.00000
      8       5.2905     -0.00000
      9       5.8708     -0.00000
     10       8.3805     -0.00000
     11       8.4999     -0.00000
     12      10.4977      0.00000
     13      11.0814      0.00000
     14      12.2547      0.00000
     15      12.3850      0.00000
     16      12.8606      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5873      1.00000
      2      -7.6445      1.00000
      3      -6.2016      1.00000
      4      -4.2497      1.00000
      5      -1.6846      1.00000
      6       0.8497      1.00000
      7       3.7489     -0.00149
      8       4.5853     -0.00000
      9       5.3617     -0.00000
     10       6.5130     -0.00000
     11       7.0659     -0.00000
     12       7.4415     -0.00000
     13       8.3180     -0.00000
     14       9.8835      0.00000
     15      10.1118      0.00000
     16      10.5014      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5873      1.00000
      2      -7.6445      1.00000
      3      -6.2016      1.00000
      4      -4.2497      1.00000
      5      -1.6846      1.00000
      6       0.8497      1.00000
      7       3.7489     -0.00149
      8       4.5853     -0.00000
      9       5.3617     -0.00000
     10       6.5130     -0.00000
     11       7.0659     -0.00000
     12       7.4415     -0.00000
     13       8.3180     -0.00000
     14       9.8835      0.00000
     15      10.1118      0.00000
     16      10.5014      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5873      1.00000
      2      -7.6445      1.00000
      3      -6.2016      1.00000
      4      -4.2497      1.00000
      5      -1.6846      1.00000
      6       0.8497      1.00000
      7       3.7489     -0.00149
      8       4.5853     -0.00000
      9       5.3617     -0.00000
     10       6.5130     -0.00000
     11       7.0659     -0.00000
     12       7.4415     -0.00000
     13       8.3180     -0.00000
     14       9.8835      0.00000
     15      10.1118      0.00000
     16      10.5014      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5253      1.00000
      2      -4.5823      1.00000
      3      -3.1304      1.00000
      4      -1.2915      1.00000
      5      -1.1986      1.00000
      6      -0.3317      1.00000
      7       1.0491      1.00000
      8       1.8954      1.00000
      9       3.2796      0.41873
     10       3.9957     -0.00000
     11       5.6870     -0.00000
     12       7.0951     -0.00000
     13       7.9179     -0.00000
     14       9.4944      0.00000
     15       9.9439      0.00000
     16      10.2139      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5253      1.00000
      2      -4.5823      1.00000
      3      -3.1304      1.00000
      4      -1.2915      1.00000
      5      -1.1986      1.00000
      6      -0.3317      1.00000
      7       1.0491      1.00000
      8       1.8954      1.00000
      9       3.2796      0.41874
     10       3.9957     -0.00000
     11       5.6870     -0.00000
     12       7.0951     -0.00000
     13       7.9179     -0.00000
     14       9.4944      0.00000
     15       9.9439      0.00000
     16      10.2139      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5253      1.00000
      2      -4.5823      1.00000
      3      -3.1304      1.00000
      4      -1.2915      1.00000
      5      -1.1986      1.00000
      6      -0.3317      1.00000
      7       1.0491      1.00000
      8       1.8954      1.00000
      9       3.2796      0.41873
     10       3.9957     -0.00000
     11       5.6870     -0.00000
     12       7.0951     -0.00000
     13       7.9179     -0.00000
     14       9.4945      0.00000
     15       9.9439      0.00000
     16      10.2318      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1981      1.00000
      2      -8.2561      1.00000
      3      -6.8174      1.00000
      4      -4.8690      1.00000
      5      -2.3067      1.00000
      6       0.2597      1.00000
      7       3.6006     -0.01839
      8       6.1512     -0.00000
      9       6.8184     -0.00000
     10       7.7159     -0.00000
     11       7.8442     -0.00000
     12       8.3986     -0.00000
     13       8.5838     -0.00000
     14       9.4849      0.00000
     15       9.6650      0.00000
     16       9.7231      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1981      1.00000
      2      -8.2561      1.00000
      3      -6.8174      1.00000
      4      -4.8690      1.00000
      5      -2.3067      1.00000
      6       0.2597      1.00000
      7       3.6006     -0.01839
      8       6.1512     -0.00000
      9       6.8184     -0.00000
     10       7.7159     -0.00000
     11       7.8442     -0.00000
     12       8.3986     -0.00000
     13       8.5838     -0.00000
     14       9.4849      0.00000
     15       9.6645      0.00000
     16       9.7223      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1981      1.00000
      2      -8.2561      1.00000
      3      -6.8174      1.00000
      4      -4.8690      1.00000
      5      -2.3067      1.00000
      6       0.2597      1.00000
      7       3.6006     -0.01839
      8       6.1512     -0.00000
      9       6.8184     -0.00000
     10       7.7159     -0.00000
     11       7.8442     -0.00000
     12       8.3986     -0.00000
     13       8.5838     -0.00000
     14       9.4849      0.00000
     15       9.6647      0.00000
     16       9.7292      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7533      1.00000
      2      -5.8094      1.00000
      3      -4.3571      1.00000
      4      -2.4062      1.00000
      5       0.0985      1.00000
      6       1.6972      1.00000
      7       2.4890      1.00000
      8       3.1468      0.90431
      9       4.3020     -0.00000
     10       5.4946     -0.00000
     11       6.0016     -0.00000
     12       6.3231     -0.00000
     13       7.0196     -0.00000
     14       8.1176     -0.00000
     15       8.5280     -0.00000
     16       8.9667      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7533      1.00000
      2      -5.8094      1.00000
      3      -4.3571      1.00000
      4      -2.4062      1.00000
      5       0.0985      1.00000
      6       1.6972      1.00000
      7       2.4890      1.00000
      8       3.1468      0.90431
      9       4.3020     -0.00000
     10       5.4946     -0.00000
     11       6.0016     -0.00000
     12       6.3231     -0.00000
     13       7.0196     -0.00000
     14       8.1176     -0.00000
     15       8.5328     -0.00000
     16       8.9667      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7533      1.00000
      2      -5.8094      1.00000
      3      -4.3571      1.00000
      4      -2.4062      1.00000
      5       0.0985      1.00000
      6       1.6972      1.00000
      7       2.4890      1.00000
      8       3.1468      0.90430
      9       4.3020     -0.00000
     10       5.4946     -0.00000
     11       6.0016     -0.00000
     12       6.3231     -0.00000
     13       7.0196     -0.00000
     14       8.1176     -0.00000
     15       8.5306     -0.00000
     16       8.9667      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7533      1.00000
      2      -5.8094      1.00000
      3      -4.3571      1.00000
      4      -2.4062      1.00000
      5       0.0985      1.00000
      6       1.6972      1.00000
      7       2.4890      1.00000
      8       3.1468      0.90431
      9       4.3020     -0.00000
     10       5.4946     -0.00000
     11       6.0016     -0.00000
     12       6.3231     -0.00000
     13       7.0196     -0.00000
     14       8.1176     -0.00000
     15       8.5339     -0.00000
     16       8.9667      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7533      1.00000
      2      -5.8094      1.00000
      3      -4.3571      1.00000
      4      -2.4062      1.00000
      5       0.0985      1.00000
      6       1.6972      1.00000
      7       2.4890      1.00000
      8       3.1468      0.90431
      9       4.3020     -0.00000
     10       5.4946     -0.00000
     11       6.0016     -0.00000
     12       6.3231     -0.00000
     13       7.0196     -0.00000
     14       8.1176     -0.00000
     15       8.5278     -0.00000
     16       8.9667      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7533      1.00000
      2      -5.8094      1.00000
      3      -4.3571      1.00000
      4      -2.4062      1.00000
      5       0.0985      1.00000
      6       1.6972      1.00000
      7       2.4890      1.00000
      8       3.1468      0.90431
      9       4.3020     -0.00000
     10       5.4946     -0.00000
     11       6.0016     -0.00000
     12       6.3231     -0.00000
     13       7.0196     -0.00000
     14       8.1176     -0.00000
     15       8.5283     -0.00000
     16       8.9667      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0944      1.00000
      2      -3.0509      1.00000
      3      -2.1567      1.00000
      4      -2.1375      1.00000
      5      -0.9519      1.00000
      6      -0.5235      1.00000
      7       1.0760      1.00000
      8       1.8049      1.00000
      9       3.8106     -0.00034
     10       3.9810     -0.00000
     11       5.2003     -0.00000
     12       6.1279     -0.00000
     13       6.3140     -0.00000
     14       6.7924     -0.00000
     15       7.7950     -0.00000
     16       9.0745      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0944      1.00000
      2      -3.0509      1.00000
      3      -2.1567      1.00000
      4      -2.1375      1.00000
      5      -0.9519      1.00000
      6      -0.5235      1.00000
      7       1.0760      1.00000
      8       1.8049      1.00000
      9       3.8106     -0.00034
     10       3.9810     -0.00000
     11       5.2003     -0.00000
     12       6.1279     -0.00000
     13       6.3140     -0.00000
     14       6.7924     -0.00000
     15       7.7950     -0.00000
     16       9.0740      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0944      1.00000
      2      -3.0509      1.00000
      3      -2.1567      1.00000
      4      -2.1375      1.00000
      5      -0.9519      1.00000
      6      -0.5235      1.00000
      7       1.0760      1.00000
      8       1.8049      1.00000
      9       3.8106     -0.00034
     10       3.9810     -0.00000
     11       5.2003     -0.00000
     12       6.1279     -0.00000
     13       6.3140     -0.00000
     14       6.7924     -0.00000
     15       7.7950     -0.00000
     16       9.0743      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6875      1.00000
      2      -2.7534      1.00000
      3      -1.3248      1.00000
      4       0.4250      1.00000
      5       0.5725      1.00000
      6       0.6049      1.00000
      7       1.3419      1.00000
      8       1.5322      1.00000
      9       2.7152      1.00042
     10       2.8187      1.00382
     11       4.1322     -0.00000
     12       4.8794     -0.00000
     13       5.5346     -0.00000
     14       5.7909     -0.00000
     15       7.5213     -0.00000
     16       7.5568     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6875      1.00000
      2      -2.7534      1.00000
      3      -1.3248      1.00000
      4       0.4250      1.00000
      5       0.5725      1.00000
      6       0.6049      1.00000
      7       1.3419      1.00000
      8       1.5322      1.00000
      9       2.7152      1.00042
     10       2.8187      1.00382
     11       4.1322     -0.00000
     12       4.8794     -0.00000
     13       5.5346     -0.00000
     14       5.7909     -0.00000
     15       7.5213     -0.00000
     16       7.5568     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6875      1.00000
      2      -2.7534      1.00000
      3      -1.3248      1.00000
      4       0.4250      1.00000
      5       0.5725      1.00000
      6       0.6049      1.00000
      7       1.3419      1.00000
      8       1.5322      1.00000
      9       2.7152      1.00042
     10       2.8187      1.00382
     11       4.1322     -0.00000
     12       4.8794     -0.00000
     13       5.5346     -0.00000
     14       5.7909     -0.00000
     15       7.5213     -0.00000
     16       7.5568     -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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.761  23.485  -0.000  -0.005  -0.000  -0.000  -0.014  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.465  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.468  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.465
 -0.000  -0.000   5.465  -0.000   0.000  15.755  -0.000   0.000
 -0.008  -0.014  -0.000   5.468  -0.000  -0.000  15.763  -0.000
 -0.000  -0.000   0.000  -0.000   5.465   0.000  -0.000  15.755
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.003   0.000   0.000  -0.010   0.000
 13.764  23.489   0.000  -0.006   0.000   0.000  -0.016   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.006  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.010  -0.016  -0.000   5.470  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.627 -61.761   0.000   0.091   0.000  -0.000  -0.052  -0.000
-61.761  32.990  -0.000  -0.057  -0.000   0.000   0.029   0.000
  0.000  -0.000   2.135  -0.000  -0.000  -0.331   0.000   0.000
  0.091  -0.057  -0.000   1.649   0.000   0.000  -0.254  -0.000
  0.000  -0.000  -0.000   0.000   2.135   0.000  -0.000  -0.331
 -0.000   0.000  -0.331   0.000   0.000   0.051  -0.000  -0.000
 -0.052   0.029   0.000  -0.254  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.331  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -2.473   1.306   0.000   0.403  -0.000  -0.000  -0.057   0.000
  1.306  -0.690  -0.000  -0.214   0.000   0.000   0.030  -0.000
  0.000  -0.000  -0.024  -0.000  -0.000   0.004   0.000   0.000
  0.403  -0.214  -0.000  -0.034  -0.000   0.000   0.005   0.000
 -0.000   0.000  -0.000  -0.000  -0.024   0.000   0.000   0.004
 -0.000   0.000   0.004   0.000   0.000  -0.001  -0.000  -0.000
 -0.057   0.030   0.000   0.005   0.000  -0.000  -0.001  -0.000
  0.000  -0.000   0.000   0.000   0.004  -0.000  -0.000  -0.001


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.4995: real time     44.8129
    FORNL :  cpu time      0.3936: real time      0.3984
    FORCOR:  cpu time      1.9639: real time      1.9748
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.855E-06 0.142E-05 0.186E+03   0.436E-13 0.276E-13 -.184E+03   -.163E-05 -.147E-05 -.151E+01
   -.158E-05 0.340E-06 0.932E+02   -.277E-14 0.243E-14 -.937E+02   0.224E-05 -.612E-07 0.576E+00
   0.628E-06 -.131E-05 0.238E+01   -.160E-12 -.864E-13 -.220E+01   -.105E-05 0.136E-05 -.412E+00
   0.234E-05 0.495E-06 -.926E+02   0.165E-12 0.936E-13 0.931E+02   -.264E-05 -.108E-05 -.525E+00
   0.159E-05 -.279E-05 -.189E+03   -.549E-13 -.341E-13 0.187E+03   -.211E-05 0.311E-05 0.186E+01
 -----------------------------------------------------------------------------------------------
   0.549E-05 -.113E-05 -.229E-02   -.971E-14 0.313E-14 0.000E+00   -.519E-05 0.186E-05 -.126E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000000      0.191632
      0.00000      0.00000      2.33311         0.000001      0.000000      0.027071
      1.42873      0.82488      4.66621        -0.000000     -0.000000     -0.220736
      2.85746      1.64976      6.92851         0.000001     -0.000000     -0.002874
      0.00000      0.00000      9.20371        -0.000001      0.000000      0.004908
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.015558


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92900356 eV

  energy  without entropy=      -13.93001940  energy(sigma->0) =      -13.92934217
 
 d Force = 0.2490029E-06[ 0.739E-06,-0.241E-06]  d Energy = 0.2047906E-05-0.180E-05
 d Force = 0.2869352E-01[ 0.287E-01, 0.287E-01]  d Ewald  = 0.2869352E-01-0.335E-11


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


    POTLOK:  cpu time      1.9697: real time      1.9810


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.156E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1835
 eigenvalue spectrum of G is  0.1835


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    712.4453: real time    718.5280
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    52003. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1108. kBytes
   fftplans  :       4459. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       3631. kBytes
   wavefun   :       6489. kBytes
   fock_wrk  :       3099. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    14139.240
                            User time (sec):    13384.199
                          System time (sec):      755.041
                         Elapsed time (sec):    14258.458
  
                   Maximum memory used (kb):      267056.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       205489
                          Major page faults:          132
                 Voluntary context switches:         2563
