 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:26:04
 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  0.000  0.000  0.000-   2 2.86   2 2.86   2 2.86
   2  0.333  0.333  0.137-   1 2.86   1 2.86   1 2.86   3 2.86   3 2.86   3 2.86
   3  0.667  0.667  0.274-   4 2.86   4 2.86   4 2.86   2 2.86   2 2.86   2 2.86
   4  0.000  0.000  0.412-   3 2.86   3 2.86   3 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 :     120.2050

  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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.333333333  0.333333333  0.137247040
     0.666666667  0.666666667  0.274494080
     0.000000000  0.000000000  0.411741120

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

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

 
 
 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  0.058825888     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.057728624  0.057728624  0.058825888

  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=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  44800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 116228
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  112
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  224
   support grid    NGXF=    80 NGYF=   80 NGZF=  448
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.95 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.91 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 27.72*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 =      12.0000    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 =  0.21E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      30.05       202.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.759442  1.435137  7.847184  0.576752
  Thomas-Fermi vector in A             =   1.858237
 
 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            6
 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 :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  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) 
   0.00000000  0.00000000  0.00000000
   0.33333333  0.33333333  0.13724704
   0.66666667  0.66666667  0.27449408
   0.00000000  0.00000000  0.41174112
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42872988  0.82487758  2.33310613
   2.85745977  1.64975517  4.66621226
   0.00000000  0.00000000  6.99931839
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2203
 k-point   2 :   0.1429-0.0000 0.0000  plane waves:    2196
 k-point   3 :   0.1429 0.1429 0.0000  plane waves:    2196
 k-point   4 :   0.0000 0.1429 0.0000  plane waves:    2196
 k-point   5 :   0.2857 0.0000 0.0000  plane waves:    2196
 k-point   6 :   0.2857 0.2857 0.0000  plane waves:    2196
 k-point   7 :   0.0000 0.2857 0.0000  plane waves:    2196
 k-point   8 :   0.4286-0.0000 0.0000  plane waves:    2192
 k-point   9 :   0.4286 0.4286 0.0000  plane waves:    2192
 k-point  10 :   0.0000 0.4286 0.0000  plane waves:    2192
 k-point  11 :   0.2857 0.1429 0.0000  plane waves:    2199
 k-point  12 :   0.1429 0.2857 0.0000  plane waves:    2199
 k-point  13 :  -0.1429 0.1429 0.0000  plane waves:    2199
 k-point  14 :   0.4286 0.1429 0.0000  plane waves:    2184
 k-point  15 :   0.2857 0.4286 0.0000  plane waves:    2184
 k-point  16 :  -0.1429 0.2857 0.0000  plane waves:    2184
 k-point  17 :   0.2857-0.1429 0.0000  plane waves:    2184
 k-point  18 :  -0.1429-0.4286 0.0000  plane waves:    2184
 k-point  19 :  -0.4286-0.2857 0.0000  plane waves:    2184
 k-point  20 :  -0.4286 0.1429 0.0000  plane waves:    2174
 k-point  21 :   0.4286-0.4286 0.0000  plane waves:    2174
 k-point  22 :  -0.1429 0.4286 0.0000  plane waves:    2174
 k-point  23 :  -0.4286 0.2857 0.0000  plane waves:    2157
 k-point  24 :   0.2857-0.4286 0.0000  plane waves:    2157
 k-point  25 :  -0.2857 0.2857 0.0000  plane waves:    2157

 maximum and minimum number of plane-waves per node :       565      525

 maximum number of plane-waves:      2203
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   27
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -27


 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 = 84

 
 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   :        356.20 KBytes
  max/ min on nodes  :        105.75         72.14

 Maximum index for augmentation-charges in exchange          392
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    42191. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        958. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        216. kBytes
   wavefun   :       4203. kBytes
 
     INWAV:  cpu time      0.1380: real time      0.1395
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 55
  (NGX  = 40   NGY  = 40   NGZ  =224)
  gives a total of   4455 points

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


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


 Maximum index for augmentation-charges         7130 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.359
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 8

    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      1.1806: real time      1.1893
    SETDIJ:  cpu time      1.2438: real time      1.2504
    TRIAL :  cpu time     38.2797: real time     38.6222
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0991: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time     40.8068: real time     41.2325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009449E+02  (-0.1248957E+00)
 number of electron      12.0000000 magnetization       0.0000976
 augmentation part       -0.1667476 magnetization       0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.71660772
  -exchange      EXHF   =        26.42842258
  -V(xc)+E(xc)   XCENC  =       -66.97584965
  PAW double counting   =       339.51808570     -258.76631113
  entropy T*S    EENTRO =        -0.00874529
  eigenvalues    EBANDS =       -34.08435540
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.09448666 eV

  energy without entropy =      -10.08574137  energy(sigma->0) =      -10.09157156
  exchange ACFDT corr.  =        -0.02323835  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6439: real time      0.6492
    SETDIJ:  cpu time      1.2352: real time      1.2413
    TRIAL :  cpu time     38.0773: real time     38.4086
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0995: real time      0.1005
    --------------------------------------------
      LOOP:  cpu time     40.0579: real time     40.4016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159326E+00  (-0.1572924E+00)
 number of electron      12.0000000 magnetization       0.0000970
 augmentation part       -0.1444352 magnetization       0.0000103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.49242370
  -exchange      EXHF   =        26.43192883
  -V(xc)+E(xc)   XCENC  =       -66.95570532
  PAW double counting   =       497.61620750     -416.84890142
  entropy T*S    EENTRO =        -0.00822268
  eigenvalues    EBANDS =       -34.46402262
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21041927 eV

  energy without entropy =      -10.20219658  energy(sigma->0) =      -10.20767837
  exchange ACFDT corr.  =        -0.02191782  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2359: real time      1.2420
    TRIAL :  cpu time     38.1902: real time     38.5138
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0995: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time     40.1709: real time     40.5071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1410648E+00  (-0.1411441E+00)
 number of electron      12.0000000 magnetization       0.0000868
 augmentation part       -0.1213818 magnetization       0.0000122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.22754220
  -exchange      EXHF   =        26.43995035
  -V(xc)+E(xc)   XCENC  =       -66.92847100
  PAW double counting   =       970.14207139     -889.35533284
  entropy T*S    EENTRO =        -0.00763429
  eigenvalues    EBANDS =       -34.92517985
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.35148408 eV

  energy without entropy =      -10.34384979  energy(sigma->0) =      -10.34893932
  exchange ACFDT corr.  =        -0.02028631  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2349: real time      1.2406
    TRIAL :  cpu time     38.0690: real time     38.3980
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0983: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     40.0472: real time     40.3888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261097E+00  (-0.1169737E+00)
 number of electron      12.0000000 magnetization       0.0000602
 augmentation part       -0.1003809 magnetization       0.0000107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.12558029
  -exchange      EXHF   =        26.45301157
  -V(xc)+E(xc)   XCENC  =       -66.90331888
  PAW double counting   =      2076.87959405    -1996.07742246
  entropy T*S    EENTRO =        -0.00702803
  eigenvalues    EBANDS =       -35.20748626
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47759381 eV

  energy without entropy =      -10.47056578  energy(sigma->0) =      -10.47525114
  exchange ACFDT corr.  =        -0.01882155  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6492
    SETDIJ:  cpu time      1.2380: real time      1.2441
    TRIAL :  cpu time     37.7754: real time     38.1062
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     39.7573: real time     40.1008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1058395E+00  (-0.9711904E-01)
 number of electron      12.0000000 magnetization       0.0000136
 augmentation part       -0.0821817 magnetization       0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.27033209
  -exchange      EXHF   =        26.46862069
  -V(xc)+E(xc)   XCENC  =       -66.88571067
  PAW double counting   =      4196.69194224    -4115.88205209
  entropy T*S    EENTRO =        -0.00644323
  eigenvalues    EBANDS =       -35.21011610
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.58343330 eV

  energy without entropy =      -10.57699006  energy(sigma->0) =      -10.58128555
  exchange ACFDT corr.  =        -0.01873366  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6482
    SETDIJ:  cpu time      1.2396: real time      1.2457
    TRIAL :  cpu time     38.0128: real time     38.3374
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0985: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     39.9949: real time     40.3327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8844699E-01  (-0.7926337E-01)
 number of electron      12.0000000 magnetization      -0.0000525
 augmentation part       -0.0664314 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.55711701
  -exchange      EXHF   =        26.48239210
  -V(xc)+E(xc)   XCENC  =       -66.87726158
  PAW double counting   =      7649.20503698    -7568.39537572
  entropy T*S    EENTRO =        -0.00590385
  eigenvalues    EBANDS =       -35.03435458
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.67188029 eV

  energy without entropy =      -10.66597644  energy(sigma->0) =      -10.66991234
  exchange ACFDT corr.  =        -0.01750413  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6478
    SETDIJ:  cpu time      1.2373: real time      1.2431
    TRIAL :  cpu time     37.9013: real time     38.2264
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     39.8808: real time     40.2186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7170073E-01  (-0.6139799E-01)
 number of electron      12.0000000 magnetization      -0.0001325
 augmentation part       -0.0524877 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.81562249
  -exchange      EXHF   =        26.49129185
  -V(xc)+E(xc)   XCENC  =       -66.87628471
  PAW double counting   =     12656.28497749   -12575.48114025
  entropy T*S    EENTRO =        -0.00541567
  eigenvalues    EBANDS =       -34.85214182
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74358102 eV

  energy without entropy =      -10.73816534  energy(sigma->0) =      -10.74177579
  exchange ACFDT corr.  =        -0.01644757  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6409: real time      0.6468
    SETDIJ:  cpu time      1.2384: real time      1.2441
    TRIAL :  cpu time     36.5828: real time     36.9056
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0985: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     38.5622: real time     38.8978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5479703E-01  (-0.4471021E-01)
 number of electron      12.0000000 magnetization      -0.0002180
 augmentation part       -0.0399406 magnetization      -0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95635685
  -exchange      EXHF   =        26.49548703
  -V(xc)+E(xc)   XCENC  =       -66.87916981
  PAW double counting   =     19360.08643083   -19279.29057394
  entropy T*S    EENTRO =        -0.00496439
  eigenvalues    EBANDS =       -34.76002238
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.79837805 eV

  energy without entropy =      -10.79341366  energy(sigma->0) =      -10.79672325
  exchange ACFDT corr.  =        -0.01553051  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6479
    SETDIJ:  cpu time      1.2366: real time      1.2424
    TRIAL :  cpu time     35.6086: real time     35.9198
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0980: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.5869: real time     37.9113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3933455E-01  (-0.3054578E-01)
 number of electron      12.0000000 magnetization      -0.0003001
 augmentation part       -0.0288601 magnetization      -0.0000062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01298901
  -exchange      EXHF   =        26.49761493
  -V(xc)+E(xc)   XCENC  =       -66.88232137
  PAW double counting   =     27779.16012665   -27698.37181622
  entropy T*S    EENTRO =        -0.00452278
  eigenvalues    EBANDS =       -34.73460595
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.83771260 eV

  energy without entropy =      -10.83318982  energy(sigma->0) =      -10.83620501
  exchange ACFDT corr.  =        -0.01470628  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6416: real time      0.6472
    SETDIJ:  cpu time      1.2267: real time      1.2326
    TRIAL :  cpu time     35.7251: real time     36.0393
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.6933: real time     38.0202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2647380E-01  (-0.1934190E-01)
 number of electron      12.0000000 magnetization      -0.0003729
 augmentation part       -0.0196233 magnetization      -0.0000068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.07305366
  -exchange      EXHF   =        26.50041349
  -V(xc)+E(xc)   XCENC  =       -66.88370806
  PAW double counting   =     37586.53724123   -37505.75462737
  entropy T*S    EENTRO =        -0.00406677
  eigenvalues    EBANDS =       -34.69717201
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86418640 eV

  energy without entropy =      -10.86011963  energy(sigma->0) =      -10.86283081
  exchange ACFDT corr.  =        -0.01392325  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6473
    SETDIJ:  cpu time      1.2399: real time      1.2458
    TRIAL :  cpu time     35.7453: real time     36.0591
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.7268: real time     38.0535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1646375E-01  (-0.1122242E-01)
 number of electron      12.0000000 magnetization      -0.0004344
 augmentation part       -0.0124873 magnetization      -0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.17680242
  -exchange      EXHF   =        26.50472695
  -V(xc)+E(xc)   XCENC  =       -66.88341590
  PAW double counting   =     47948.07342627   -47867.29483059
  entropy T*S    EENTRO =        -0.00358315
  eigenvalues    EBANDS =       -34.61093045
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88065016 eV

  energy without entropy =      -10.87706701  energy(sigma->0) =      -10.87945577
  exchange ACFDT corr.  =        -0.01314401  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6480
    SETDIJ:  cpu time      1.2386: real time      1.2444
    TRIAL :  cpu time     35.6565: real time     35.9688
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0978: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.6372: real time     37.9627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9368068E-02  (-0.6027604E-02)
 number of electron      12.0000000 magnetization      -0.0004848
 augmentation part       -0.0073749 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.29475160
  -exchange      EXHF   =        26.50973159
  -V(xc)+E(xc)   XCENC  =       -66.88262043
  PAW double counting   =     57766.89727878   -57686.12166596
  entropy T*S    EENTRO =        -0.00306660
  eigenvalues    EBANDS =       -34.50565021
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89001822 eV

  energy without entropy =      -10.88695163  energy(sigma->0) =      -10.88899602
  exchange ACFDT corr.  =        -0.01235053  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6472
    SETDIJ:  cpu time      1.2347: real time      1.2408
    TRIAL :  cpu time     35.7176: real time     36.0270
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.6941: real time     38.0163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4939724E-02  (-0.3068631E-02)
 number of electron      12.0000000 magnetization      -0.0005259
 augmentation part       -0.0039693 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.39071204
  -exchange      EXHF   =        26.51451320
  -V(xc)+E(xc)   XCENC  =       -66.88222398
  PAW double counting   =     66140.62217160   -66059.84922682
  entropy T*S    EENTRO =        -0.00251525
  eigenvalues    EBANDS =       -34.41765606
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89495795 eV

  energy without entropy =      -10.89244270  energy(sigma->0) =      -10.89411953
  exchange ACFDT corr.  =        -0.01153678  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6478
    SETDIJ:  cpu time      1.2409: real time      1.2467
    TRIAL :  cpu time     35.7107: real time     36.0200
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.6938: real time     38.0160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2486280E-02  (-0.1561076E-02)
 number of electron      12.0000000 magnetization      -0.0005591
 augmentation part       -0.0018595 magnetization       0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.46325099
  -exchange      EXHF   =        26.51888635
  -V(xc)+E(xc)   XCENC  =       -66.88233670
  PAW double counting   =     72588.29902238   -72507.52845118
  entropy T*S    EENTRO =        -0.00193036
  eigenvalues    EBANDS =       -34.35004160
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89744423 eV

  energy without entropy =      -10.89551386  energy(sigma->0) =      -10.89680077
  exchange ACFDT corr.  =        -0.01070393  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6477
    SETDIJ:  cpu time      1.2399: real time      1.2457
    TRIAL :  cpu time     35.7207: real time     36.0320
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0977: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     37.7022: real time     38.0266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1278512E-02  (-0.8921544E-03)
 number of electron      12.0000000 magnetization      -0.0005828
 augmentation part       -0.0006617 magnetization       0.0000090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.53037724
  -exchange      EXHF   =        26.52310847
  -V(xc)+E(xc)   XCENC  =       -66.88255815
  PAW double counting   =     77059.01042126   -76978.24189142
  entropy T*S    EENTRO =        -0.00131834
  eigenvalues    EBANDS =       -34.28673805
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89872274 eV

  energy without entropy =      -10.89740440  energy(sigma->0) =      -10.89828329
  exchange ACFDT corr.  =        -0.00985379  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6476
    SETDIJ:  cpu time      1.2396: real time      1.2456
    TRIAL :  cpu time     35.7066: real time     36.0173
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.6883: real time     38.0117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7669920E-03  (-0.6296342E-03)
 number of electron      12.0000000 magnetization      -0.0005913
 augmentation part       -0.0000690 magnetization       0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.59770276
  -exchange      EXHF   =        26.52731993
  -V(xc)+E(xc)   XCENC  =       -66.88257745
  PAW double counting   =     79809.69808251   -79728.93100228
  entropy T*S    EENTRO =        -0.00068953
  eigenvalues    EBANDS =       -34.22353409
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89948973 eV

  energy without entropy =      -10.89880020  energy(sigma->0) =      -10.89925989
  exchange ACFDT corr.  =        -0.00899470  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6414: real time      0.6474
    SETDIJ:  cpu time      1.2371: real time      1.2428
    TRIAL :  cpu time     35.6546: real time     35.9635
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.6335: real time     37.9553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5726389E-03  (-0.5204812E-03)
 number of electron      12.0000000 magnetization      -0.0005910
 augmentation part        0.0001458 magnetization       0.0000111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.65962531
  -exchange      EXHF   =        26.53145899
  -V(xc)+E(xc)   XCENC  =       -66.88234473
  PAW double counting   =     81261.88018494   -81181.11394993
  entropy T*S    EENTRO =        -0.00005199
  eigenvalues    EBANDS =       -34.16633955
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90006237 eV

  energy without entropy =      -10.90001038  energy(sigma->0) =      -10.90004504
  exchange ACFDT corr.  =        -0.00813936  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6487
    SETDIJ:  cpu time      1.2392: real time      1.2456
    TRIAL :  cpu time     35.7407: real time     36.0514
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     37.7231: real time     38.0470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4883259E-03  (-0.4518565E-03)
 number of electron      12.0000000 magnetization      -0.0005900
 augmentation part        0.0001435 magnetization       0.0000109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.71430884
  -exchange      EXHF   =        26.53544881
  -V(xc)+E(xc)   XCENC  =       -66.88196497
  PAW double counting   =     81852.68666999   -81771.92093177
  entropy T*S    EENTRO =         0.00058721
  eigenvalues    EBANDS =       -34.11665467
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90055070 eV

  energy without entropy =      -10.90113791  energy(sigma->0) =      -10.90074644
  exchange ACFDT corr.  =        -0.00729748  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6477
    SETDIJ:  cpu time      1.2370: real time      1.2445
    TRIAL :  cpu time     35.7363: real time     36.0466
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.7148: real time     38.0397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4281241E-03  (-0.3897108E-03)
 number of electron      12.0000000 magnetization      -0.0005902
 augmentation part        0.0000358 magnetization       0.0000099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.76465121
  -exchange      EXHF   =        26.53924920
  -V(xc)+E(xc)   XCENC  =       -66.88155149
  PAW double counting   =     81944.42464764   -81863.65912352
  entropy T*S    EENTRO =         0.00121968
  eigenvalues    EBANDS =       -34.07137941
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90097882 eV

  energy without entropy =      -10.90219850  energy(sigma->0) =      -10.90138538
  exchange ACFDT corr.  =        -0.00647659  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6478
    SETDIJ:  cpu time      1.2380: real time      1.2441
    TRIAL :  cpu time     35.7604: real time     36.0677
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.7406: real time     38.0607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3698321E-03  (-0.3308261E-03)
 number of electron      12.0000000 magnetization      -0.0005910
 augmentation part       -0.0001097 magnetization       0.0000087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.81142476
  -exchange      EXHF   =        26.54280135
  -V(xc)+E(xc)   XCENC  =       -66.88116483
  PAW double counting   =     81794.10997157   -81713.34472387
  entropy T*S    EENTRO =         0.00183715
  eigenvalues    EBANDS =       -34.02927056
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90134865 eV

  energy without entropy =      -10.90318580  energy(sigma->0) =      -10.90196104
  exchange ACFDT corr.  =        -0.00568537  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6476
    SETDIJ:  cpu time      1.2367: real time      1.2424
    TRIAL :  cpu time     35.7595: real time     36.0658
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.7382: real time     38.0571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3138835E-03  (-0.2777165E-03)
 number of electron      12.0000000 magnetization      -0.0005913
 augmentation part       -0.0002542 magnetization       0.0000076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.85350672
  -exchange      EXHF   =        26.54606974
  -V(xc)+E(xc)   XCENC  =       -66.88081765
  PAW double counting   =     81555.13653899   -81474.37151159
  entropy T*S    EENTRO =         0.00243258
  eigenvalues    EBANDS =       -33.99151520
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90166254 eV

  energy without entropy =      -10.90409512  energy(sigma->0) =      -10.90247340
  exchange ACFDT corr.  =        -0.00493037  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6416: real time      0.6473
    SETDIJ:  cpu time      1.2386: real time      1.2444
    TRIAL :  cpu time     35.6102: real time     35.9158
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.5908: real time     37.9091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2634477E-03  (-0.2317439E-03)
 number of electron      12.0000000 magnetization      -0.0005904
 augmentation part       -0.0003786 magnetization       0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.89130228
  -exchange      EXHF   =        26.54906721
  -V(xc)+E(xc)   XCENC  =       -66.88050065
  PAW double counting   =     81315.51576359   -81234.75093030
  entropy T*S    EENTRO =         0.00300033
  eigenvalues    EBANDS =       -33.95769888
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90192599 eV

  energy without entropy =      -10.90492631  energy(sigma->0) =      -10.90292609
  exchange ACFDT corr.  =        -0.00421877  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6474
    SETDIJ:  cpu time      1.2386: real time      1.2447
    TRIAL :  cpu time     35.6690: real time     35.9732
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0976: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     37.6488: real time     37.9657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2197400E-03  (-0.1925705E-03)
 number of electron      12.0000000 magnetization      -0.0005875
 augmentation part       -0.0004737 magnetization       0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.92567704
  -exchange      EXHF   =        26.55181468
  -V(xc)+E(xc)   XCENC  =       -66.88020685
  PAW double counting   =     81117.72380477   -81036.95904046
  entropy T*S    EENTRO =         0.00353614
  eigenvalues    EBANDS =       -33.92708391
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90214573 eV

  energy without entropy =      -10.90568187  energy(sigma->0) =      -10.90332444
  exchange ACFDT corr.  =        -0.00355354  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6472
    SETDIJ:  cpu time      1.2363: real time      1.2421
    TRIAL :  cpu time     35.7466: real time     36.0528
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.7247: real time     38.0435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1824868E-03  (-0.1592887E-03)
 number of electron      12.0000000 magnetization      -0.0005822
 augmentation part       -0.0005396 magnetization       0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.95679548
  -exchange      EXHF   =        26.55431669
  -V(xc)+E(xc)   XCENC  =       -66.87993884
  PAW double counting   =     80978.34508136   -80897.58045572
  entropy T*S    EENTRO =         0.00403715
  eigenvalues    EBANDS =       -33.89931513
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90232821 eV

  energy without entropy =      -10.90636536  energy(sigma->0) =      -10.90367393
  exchange ACFDT corr.  =        -0.00293770  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6480
    SETDIJ:  cpu time      1.2390: real time      1.2448
    TRIAL :  cpu time     35.6683: real time     35.9724
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.6495: real time     37.9664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1507496E-03  (-0.1310481E-03)
 number of electron      12.0000000 magnetization      -0.0005745
 augmentation part       -0.0005819 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.98423302
  -exchange      EXHF   =        26.55657717
  -V(xc)+E(xc)   XCENC  =       -66.87969922
  PAW double counting   =     80893.66048639   -80812.89595896
  entropy T*S    EENTRO =         0.00450179
  eigenvalues    EBANDS =       -33.87493123
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90247896 eV

  energy without entropy =      -10.90698076  energy(sigma->0) =      -10.90397956
  exchange ACFDT corr.  =        -0.00237210  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6418: real time      0.6472
    SETDIJ:  cpu time      1.2379: real time      1.2438
    TRIAL :  cpu time     35.7071: real time     36.0112
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.6868: real time     38.0033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238391E-03  (-0.1072540E-03)
 number of electron      12.0000000 magnetization      -0.0005646
 augmentation part       -0.0006091 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.00905053
  -exchange      EXHF   =        26.55861579
  -V(xc)+E(xc)   XCENC  =       -66.87948717
  PAW double counting   =     80850.57968512   -80769.81526123
  entropy T*S    EENTRO =         0.00492960
  eigenvalues    EBANDS =       -33.85284933
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90260280 eV

  energy without entropy =      -10.90753240  energy(sigma->0) =      -10.90424600
  exchange ACFDT corr.  =        -0.00185597  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6479
    SETDIJ:  cpu time      1.2385: real time      1.2443
    TRIAL :  cpu time     35.7504: real time     36.0575
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0974: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     37.7302: real time     38.0499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1011495E-03  (-0.8753871E-04)
 number of electron      12.0000000 magnetization      -0.0005525
 augmentation part       -0.0006288 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.03017861
  -exchange      EXHF   =        26.56043641
  -V(xc)+E(xc)   XCENC  =       -66.87930325
  PAW double counting   =     80832.14471836   -80751.38039925
  entropy T*S    EENTRO =         0.00532109
  eigenvalues    EBANDS =       -33.83414997
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90270395 eV

  energy without entropy =      -10.90802504  energy(sigma->0) =      -10.90447765
  exchange ACFDT corr.  =        -0.00138796  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6475
    SETDIJ:  cpu time      1.2395: real time      1.2452
    TRIAL :  cpu time     35.7068: real time     36.0101
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0974: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.6873: real time     38.0039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8205851E-04  (-0.7240769E-04)
 number of electron      12.0000000 magnetization      -0.0005387
 augmentation part       -0.0006445 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.05112573
  -exchange      EXHF   =        26.56209500
  -V(xc)+E(xc)   XCENC  =       -66.87913466
  PAW double counting   =     80825.58140426   -80744.81719397
  entropy T*S    EENTRO =         0.00567716
  eigenvalues    EBANDS =       -33.81539476
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90278601 eV

  energy without entropy =      -10.90846317  energy(sigma->0) =      -10.90467840
  exchange ACFDT corr.  =        -0.00096565  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6479
    SETDIJ:  cpu time      1.2379: real time      1.2438
    TRIAL :  cpu time     35.7357: real time     36.0401
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     37.7162: real time     38.0331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6518592E-04  (-0.6691676E-04)
 number of electron      12.0000000 magnetization      -0.0005232
 augmentation part       -0.0006600 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.06363395
  -exchange      EXHF   =        26.56349910
  -V(xc)+E(xc)   XCENC  =       -66.87900437
  PAW double counting   =     80823.19975223   -80742.43563141
  entropy T*S    EENTRO =         0.00600015
  eigenvalues    EBANDS =       -33.80475272
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90285119 eV

  energy without entropy =      -10.90885134  energy(sigma->0) =      -10.90485124
  exchange ACFDT corr.  =        -0.00058544  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6418: real time      0.6475
    SETDIJ:  cpu time      1.2376: real time      1.2434
    TRIAL :  cpu time     35.7396: real time     36.0430
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     37.7192: real time     38.0353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4782474E-04  (-0.8822132E-04)
 number of electron      12.0000000 magnetization      -0.0005067
 augmentation part       -0.0006695 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.08887258
  -exchange      EXHF   =        26.56494911
  -V(xc)+E(xc)   XCENC  =       -66.87884062
  PAW double counting   =     80821.87099261   -80741.10699175
  entropy T*S    EENTRO =         0.00629024
  eigenvalues    EBANDS =       -33.78137870
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90289902 eV

  energy without entropy =      -10.90918926  energy(sigma->0) =      -10.90499577
  exchange ACFDT corr.  =        -0.00024591  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6480
    SETDIJ:  cpu time      1.2387: real time      1.2446
    TRIAL :  cpu time     35.7664: real time     36.0730
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0978: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.7470: real time     38.0666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2340287E-04  (-0.1738783E-03)
 number of electron      12.0000000 magnetization      -0.0004888
 augmentation part       -0.0006844 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.08009690
  -exchange      EXHF   =        26.56578856
  -V(xc)+E(xc)   XCENC  =       -66.87881505
  PAW double counting   =     80822.82442037   -80742.06045490
  entropy T*S    EENTRO =         0.00655348
  eigenvalues    EBANDS =       -33.79129750
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90292242 eV

  energy without entropy =      -10.90947590  energy(sigma->0) =      -10.90510692
  exchange ACFDT corr.  =         0.00005579  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6474
    SETDIJ:  cpu time      1.2376: real time      1.2437
    TRIAL :  cpu time     35.7463: real time     36.0507
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.7260: real time     38.0429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6837770E-05  (-0.3466977E-03)
 number of electron      12.0000000 magnetization      -0.0004711
 augmentation part       -0.0006852 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.12964804
  -exchange      EXHF   =        26.56738314
  -V(xc)+E(xc)   XCENC  =       -66.87855381
  PAW double counting   =     80822.51950923   -80741.75567967
  entropy T*S    EENTRO =         0.00678492
  eigenvalues    EBANDS =       -33.74372267
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90291558 eV

  energy without entropy =      -10.90970050  energy(sigma->0) =      -10.90517722
  exchange ACFDT corr.  =         0.00032677  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6476
    SETDIJ:  cpu time      1.2380: real time      1.2438
    TRIAL :  cpu time     35.7300: real time     36.0356
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0987: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.7105: real time     38.0287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3326731E-04  (-0.5570322E-03)
 number of electron      12.0000000 magnetization      -0.0004514
 augmentation part       -0.0007012 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.08067389
  -exchange      EXHF   =        26.56738430
  -V(xc)+E(xc)   XCENC  =       -66.87874086
  PAW double counting   =     80827.33600663   -80746.57213118
  entropy T*S    EENTRO =         0.00699826
  eigenvalues    EBANDS =       -33.79275498
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90288232 eV

  energy without entropy =      -10.90988058  energy(sigma->0) =      -10.90521507
  exchange ACFDT corr.  =         0.00056280  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6483
    SETDIJ:  cpu time      1.2376: real time      1.2434
    TRIAL :  cpu time     35.6852: real time     35.9895
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0978: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     37.6648: real time     37.9817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1210764E-04  (-0.6216859E-03)
 number of electron      12.0000000 magnetization      -0.0004337
 augmentation part       -0.0006956 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.16295569
  -exchange      EXHF   =        26.56932601
  -V(xc)+E(xc)   XCENC  =       -66.87830073
  PAW double counting   =     80826.98844751   -80746.22474549
  entropy T*S    EENTRO =         0.00718066
  eigenvalues    EBANDS =       -33.71288282
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90287021 eV

  energy without entropy =      -10.91005087  energy(sigma->0) =      -10.90526376
  exchange ACFDT corr.  =         0.00077872  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6486
    SETDIJ:  cpu time      1.2384: real time      1.2443
    TRIAL :  cpu time     35.7396: real time     36.0469
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     37.7207: real time     38.0408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4408359E-04  (-0.4465385E-03)
 number of electron      12.0000000 magnetization      -0.0004134
 augmentation part       -0.0007116 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.09476446
  -exchange      EXHF   =        26.56882358
  -V(xc)+E(xc)   XCENC  =       -66.87864302
  PAW double counting   =     80834.55963286   -80753.79586052
  entropy T*S    EENTRO =         0.00735056
  eigenvalues    EBANDS =       -33.78052615
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90291429 eV

  energy without entropy =      -10.91026485  energy(sigma->0) =      -10.90536448
  exchange ACFDT corr.  =         0.00096179  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6481
    SETDIJ:  cpu time      1.2384: real time      1.2441
    TRIAL :  cpu time     35.6753: real time     35.9809
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.6564: real time     37.9745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8077953E-04  (-0.2313377E-03)
 number of electron      12.0000000 magnetization      -0.0003956
 augmentation part       -0.0007044 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.16942278
  -exchange      EXHF   =        26.57058789
  -V(xc)+E(xc)   XCENC  =       -66.87818837
  PAW double counting   =     80833.59121198   -80752.82759769
  entropy T*S    EENTRO =         0.00749491
  eigenvalues    EBANDS =       -33.70817942
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90299507 eV

  energy without entropy =      -10.91048998  energy(sigma->0) =      -10.90549338
  exchange ACFDT corr.  =         0.00113126  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2355: real time      1.2413
    TRIAL :  cpu time     35.6661: real time     35.9688
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0980: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.6440: real time     37.9593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398689E-04  (-0.2735494E-03)
 number of electron      12.0000000 magnetization      -0.0003770
 augmentation part       -0.0007176 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.12676513
  -exchange      EXHF   =        26.57023239
  -V(xc)+E(xc)   XCENC  =       -66.87846571
  PAW double counting   =     80840.94509731   -80760.18143067
  entropy T*S    EENTRO =         0.00762762
  eigenvalues    EBANDS =       -33.75041489
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90300906 eV

  energy without entropy =      -10.91063668  energy(sigma->0) =      -10.90555160
  exchange ACFDT corr.  =         0.00127421  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6418: real time      0.6474
    SETDIJ:  cpu time      1.2376: real time      1.2437
    TRIAL :  cpu time     35.7902: real time     36.0976
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0981: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.7697: real time     38.0900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1523946E-04  (-0.3255784E-03)
 number of electron      12.0000000 magnetization      -0.0003589
 augmentation part       -0.0007138 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.16279825
  -exchange      EXHF   =        26.57143702
  -V(xc)+E(xc)   XCENC  =       -66.87816339
  PAW double counting   =     80840.54805798   -80759.78449802
  entropy T*S    EENTRO =         0.00774173
  eigenvalues    EBANDS =       -33.71589952
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90299382 eV

  energy without entropy =      -10.91073555  energy(sigma->0) =      -10.90557440
  exchange ACFDT corr.  =         0.00140503  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6476
    SETDIJ:  cpu time      1.2378: real time      1.2436
    TRIAL :  cpu time     35.7031: real time     36.0090
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0976: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     37.6823: real time     38.0009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2499775E-04  (-0.2289640E-03)
 number of electron      12.0000000 magnetization      -0.0003415
 augmentation part       -0.0007205 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.15027564
  -exchange      EXHF   =        26.57134375
  -V(xc)+E(xc)   XCENC  =       -66.87831208
  PAW double counting   =     80844.84858014   -80764.08499410
  entropy T*S    EENTRO =         0.00784492
  eigenvalues    EBANDS =       -33.72834536
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90301882 eV

  energy without entropy =      -10.91086373  energy(sigma->0) =      -10.90563379
  exchange ACFDT corr.  =         0.00151688  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6480
    SETDIJ:  cpu time      1.2382: real time      1.2440
    TRIAL :  cpu time     35.6712: real time     35.9720
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.6519: real time     37.9654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3688941E-04  (-0.1133060E-03)
 number of electron      12.0000000 magnetization      -0.0003248
 augmentation part       -0.0007210 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.16268090
  -exchange      EXHF   =        26.57206797
  -V(xc)+E(xc)   XCENC  =       -66.87815708
  PAW double counting   =     80846.33732480   -80765.57379468
  entropy T*S    EENTRO =         0.00793479
  eigenvalues    EBANDS =       -33.71690349
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90305571 eV

  energy without entropy =      -10.91099050  energy(sigma->0) =      -10.90570064
  exchange ACFDT corr.  =         0.00161759  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6482
    SETDIJ:  cpu time      1.2388: real time      1.2447
    TRIAL :  cpu time     35.6093: real time     35.9118
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0984: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     37.5910: real time     37.9064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2764320E-04  (-0.3695655E-04)
 number of electron      12.0000000 magnetization      -0.0003086
 augmentation part       -0.0007221 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.16569207
  -exchange      EXHF   =        26.57228007
  -V(xc)+E(xc)   XCENC  =       -66.87817384
  PAW double counting   =     80849.40638132   -80768.64286134
  entropy T*S    EENTRO =         0.00801437
  eigenvalues    EBANDS =       -33.71419504
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90308335 eV

  energy without entropy =      -10.91109772  energy(sigma->0) =      -10.90575481
  exchange ACFDT corr.  =         0.00170496  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2377: real time      1.2438
    TRIAL :  cpu time     35.7487: real time     36.0541
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0984: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.7292: real time     38.0473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1166872E-04  (-0.1748950E-04)
 number of electron      12.0000000 magnetization      -0.0002930
 augmentation part       -0.0007246 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.16354293
  -exchange      EXHF   =        26.57253948
  -V(xc)+E(xc)   XCENC  =       -66.87815869
  PAW double counting   =     80852.12575995   -80771.36225372
  entropy T*S    EENTRO =         0.00808502
  eigenvalues    EBANDS =       -33.71669623
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90309502 eV

  energy without entropy =      -10.91118004  energy(sigma->0) =      -10.90579003
  exchange ACFDT corr.  =         0.00178202  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6488
    SETDIJ:  cpu time      1.2374: real time      1.2433
    TRIAL :  cpu time     35.6738: real time     35.9810
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0979: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     37.6539: real time     37.9738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4359012E-05  (-0.1118914E-04)
 number of electron      12.0000000 magnetization      -0.0002782
 augmentation part       -0.0007251 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.17213535
  -exchange      EXHF   =        26.57289479
  -V(xc)+E(xc)   XCENC  =       -66.87810308
  PAW double counting   =     80854.32766686   -80773.56418554
  entropy T*S    EENTRO =         0.00814685
  eigenvalues    EBANDS =       -33.70856483
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90309938 eV

  energy without entropy =      -10.91124623  energy(sigma->0) =      -10.90581499
  exchange ACFDT corr.  =         0.00185027  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6482
    SETDIJ:  cpu time      1.2375: real time      1.2432
    TRIAL :  cpu time     35.6619: real time     35.9654
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     35.5170: real time     35.8102
    CHARGE:  cpu time      0.0974: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time     73.1584: real time     73.7676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3797089E-05  (-0.6003466E-05)
 number of electron      12.0000000 magnetization      -0.0002639
 augmentation part       -0.0007259 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.17334321
  -exchange      EXHF   =        26.57325624
  -V(xc)+E(xc)   XCENC  =       -66.87810141
  PAW double counting   =     80856.80442186   -80776.04094874
  entropy T*S    EENTRO =         0.00820147
  eigenvalues    EBANDS =       -33.70759601
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90310318 eV

  energy without entropy =      -10.91130465  energy(sigma->0) =      -10.90583700
  exchange ACFDT corr.  =         0.00190976  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   4.1723


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3873       2 -70.2448       3 -70.2450       4 -70.3875
 
 
 
 E-fermi :   2.6764     XC(G=0):  -4.7867     alpha+bet : -8.1680

 Fermi energy:         2.6763740241

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2285      1.00000
      2      -9.9494      1.00000
      3      -7.8985      1.00000
      4      -5.0954      1.00000
      5      -1.8168      1.00000
      6       2.2706      1.00664
      7       4.4821     -0.00000
      8       6.5133     -0.00000
      9       6.6630     -0.00000
     10      10.7370      0.00000
     11      10.9070      0.00000
     12      15.6694      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6182      1.00000
      2      -9.3371      1.00000
      3      -7.2835      1.00000
      4      -4.4705      1.00000
      5      -1.2152      1.00000
      6       2.8270      0.03014
      7       4.9916     -0.00000
      8       7.0059     -0.00000
      9       7.1428     -0.00000
     10      10.1345      0.00000
     11      10.9483      0.00000
     12      11.2849      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6182      1.00000
      2      -9.3371      1.00000
      3      -7.2835      1.00000
      4      -4.4705      1.00000
      5      -1.2152      1.00000
      6       2.8270      0.03014
      7       4.9916     -0.00000
      8       7.0059     -0.00000
      9       7.1429     -0.00000
     10      10.1345      0.00000
     11      10.9483      0.00000
     12      11.2309      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6182      1.00000
      2      -9.3371      1.00000
      3      -7.2835      1.00000
      4      -4.4705      1.00000
      5      -1.2152      1.00000
      6       2.8270      0.03014
      7       4.9916     -0.00000
      8       7.0059     -0.00000
      9       7.1429     -0.00000
     10      10.1345      0.00000
     11      10.9482      0.00000
     12      11.2226      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.7854      1.00000
      2      -7.4961      1.00000
      3      -5.4341      1.00000
      4      -2.5986      1.00000
      5       0.5641      1.00000
      6       3.7394     -0.00000
      7       4.7112     -0.00000
      8       5.4686     -0.00000
      9       6.5473     -0.00000
     10       7.2239     -0.00000
     11       8.5265      0.00000
     12       8.7711      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.7854      1.00000
      2      -7.4961      1.00000
      3      -5.4341      1.00000
      4      -2.5986      1.00000
      5       0.5641      1.00000
      6       3.7394     -0.00000
      7       4.7112     -0.00000
      8       5.4686     -0.00000
      9       6.5473     -0.00000
     10       7.2239     -0.00000
     11       8.5267      0.00000
     12       8.7714      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.7854      1.00000
      2      -7.4961      1.00000
      3      -5.4341      1.00000
      4      -2.5986      1.00000
      5       0.5641      1.00000
      6       3.7394     -0.00000
      7       4.7112     -0.00000
      8       5.4686     -0.00000
      9       6.5472     -0.00000
     10       7.2239     -0.00000
     11       8.5266      0.00000
     12       8.7728      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7196      1.00000
      2      -4.4173      1.00000
      3      -2.3855      1.00000
      4      -1.4506      1.00000
      5      -0.2808      1.00000
      6       0.7832      1.00000
      7       2.1467      1.00056
      8       3.7112     -0.00000
      9       4.8104     -0.00000
     10       7.1562     -0.00000
     11       7.6289     -0.00000
     12       9.9711      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.7196      1.00000
      2      -4.4173      1.00000
      3      -2.3855      1.00000
      4      -1.4506      1.00000
      5      -0.2808      1.00000
      6       0.7832      1.00000
      7       2.1467      1.00056
      8       3.7112     -0.00000
      9       4.8104     -0.00000
     10       7.1562     -0.00000
     11       7.6289     -0.00000
     12       9.9711      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.7196      1.00000
      2      -4.4173      1.00000
      3      -2.3855      1.00000
      4      -1.4506      1.00000
      5      -0.2808      1.00000
      6       0.7832      1.00000
      7       2.1467      1.00056
      8       3.7112     -0.00000
      9       4.8104     -0.00000
     10       7.1562     -0.00000
     11       7.6289     -0.00000
     12       9.9711      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3969      1.00000
      2      -8.1109      1.00000
      3      -6.0511      1.00000
      4      -3.2218      1.00000
      5      -0.0190      1.00000
      6       3.8562     -0.00000
      7       5.9281     -0.00000
      8       7.2881     -0.00000
      9       7.3424     -0.00000
     10       8.2815      0.00000
     11       8.4135      0.00000
     12       8.6252      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3969      1.00000
      2      -8.1109      1.00000
      3      -6.0511      1.00000
      4      -3.2218      1.00000
      5      -0.0190      1.00000
      6       3.8562     -0.00000
      7       5.9281     -0.00000
      8       7.2881     -0.00000
      9       7.3424     -0.00000
     10       8.2815      0.00000
     11       8.4135      0.00000
     12       8.6252      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3969      1.00000
      2      -8.1109      1.00000
      3      -6.0511      1.00000
      4      -3.2218      1.00000
      5      -0.0190      1.00000
      6       3.8562     -0.00000
      7       5.9281     -0.00000
      8       7.2881     -0.00000
      9       7.3424     -0.00000
     10       8.2815      0.00000
     11       8.4135      0.00000
     12       8.6252      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.9491      1.00000
      2      -5.6515      1.00000
      3      -3.5846      1.00000
      4      -0.7822      1.00000
      5       1.4700      1.00000
      6       2.3886      1.03002
      7       3.2015     -0.00068
      8       4.9340     -0.00000
      9       5.4195     -0.00000
     10       6.3629     -0.00000
     11       6.9623     -0.00000
     12       7.8259     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.9491      1.00000
      2      -5.6515      1.00000
      3      -3.5846      1.00000
      4      -0.7822      1.00000
      5       1.4700      1.00000
      6       2.3886      1.03002
      7       3.2015     -0.00068
      8       4.9341     -0.00000
      9       5.4195     -0.00000
     10       6.3629     -0.00000
     11       6.9623     -0.00000
     12       7.8259     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.9491      1.00000
      2      -5.6515      1.00000
      3      -3.5846      1.00000
      4      -0.7822      1.00000
      5       1.4700      1.00000
      6       2.3886      1.03002
      7       3.2015     -0.00068
      8       4.9340     -0.00000
      9       5.4195     -0.00000
     10       6.3629     -0.00000
     11       6.9623     -0.00000
     12       7.8259     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.9491      1.00000
      2      -5.6515      1.00000
      3      -3.5846      1.00000
      4      -0.7822      1.00000
      5       1.4700      1.00000
      6       2.3886      1.03002
      7       3.2015     -0.00068
      8       4.9340     -0.00000
      9       5.4195     -0.00000
     10       6.3629     -0.00000
     11       6.9623     -0.00000
     12       7.8259     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.9491      1.00000
      2      -5.6515      1.00000
      3      -3.5846      1.00000
      4      -0.7822      1.00000
      5       1.4700      1.00000
      6       2.3886      1.03002
      7       3.2015     -0.00068
      8       4.9340     -0.00000
      9       5.4195     -0.00000
     10       6.3629     -0.00000
     11       6.9623     -0.00000
     12       7.8259     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.9491      1.00000
      2      -5.6515      1.00000
      3      -3.5846      1.00000
      4      -0.7822      1.00000
      5       1.4700      1.00000
      6       2.3886      1.03002
      7       3.2015     -0.00068
      8       4.9340     -0.00000
      9       5.4195     -0.00000
     10       6.3629     -0.00000
     11       6.9623     -0.00000
     12       7.8259     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2927      1.00000
      2      -3.2394      1.00000
      3      -2.0126      1.00000
      4      -1.9802      1.00000
      5      -0.2633      1.00000
      6       0.5988      1.00000
      7       2.8892     -0.03005
      8       3.1986     -0.00072
      9       5.0034     -0.00000
     10       5.9726     -0.00000
     11       5.9880     -0.00000
     12       6.7474     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2927      1.00000
      2      -3.2394      1.00000
      3      -2.0126      1.00000
      4      -1.9802      1.00000
      5      -0.2633      1.00000
      6       0.5988      1.00000
      7       2.8892     -0.03006
      8       3.1986     -0.00072
      9       5.0034     -0.00000
     10       5.9726     -0.00000
     11       5.9880     -0.00000
     12       6.7474     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2927      1.00000
      2      -3.2394      1.00000
      3      -2.0126      1.00000
      4      -1.9802      1.00000
      5      -0.2633      1.00000
      6       0.5988      1.00000
      7       2.8892     -0.03005
      8       3.1986     -0.00072
      9       5.0034     -0.00000
     10       5.9726     -0.00000
     11       5.9880     -0.00000
     12       6.7474     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.8815      1.00000
      2      -2.5911      1.00000
      3      -0.5971      1.00000
      4       0.3363      1.00000
      5       0.3605      1.00000
      6       1.3278      1.00000
      7       1.6987      1.00000
      8       2.5473      0.93921
      9       3.7995     -0.00000
     10       4.3909     -0.00000
     11       5.4923     -0.00000
     12       6.6424     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8815      1.00000
      2      -2.5911      1.00000
      3      -0.5972      1.00000
      4       0.3363      1.00000
      5       0.3605      1.00000
      6       1.3278      1.00000
      7       1.6987      1.00000
      8       2.5473      0.93922
      9       3.7995     -0.00000
     10       4.3909     -0.00000
     11       5.4923     -0.00000
     12       6.5307     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.8815      1.00000
      2      -2.5911      1.00000
      3      -0.5972      1.00000
      4       0.3363      1.00000
      5       0.3605      1.00000
      6       1.3278      1.00000
      7       1.6987      1.00000
      8       2.5473      0.93919
      9       3.7995     -0.00000
     10       4.3909     -0.00000
     11       5.4923     -0.00000
     12       6.5288     -0.00000
 Fermi energy:         2.6763740241

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2285      1.00000
      2      -9.9496      1.00000
      3      -7.8986      1.00000
      4      -5.0956      1.00000
      5      -1.8170      1.00000
      6       2.2699      1.00654
      7       4.4820     -0.00000
      8       6.5133     -0.00000
      9       6.6627     -0.00000
     10      10.7368      0.00000
     11      10.9069      0.00000
     12      15.6696      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6182      1.00000
      2      -9.3372      1.00000
      3      -7.2837      1.00000
      4      -4.4707      1.00000
      5      -1.2154      1.00000
      6       2.8264      0.03146
      7       4.9915     -0.00000
      8       7.0059     -0.00000
      9       7.1426     -0.00000
     10      10.1344      0.00000
     11      10.9482      0.00000
     12      11.2238      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6182      1.00000
      2      -9.3372      1.00000
      3      -7.2837      1.00000
      4      -4.4707      1.00000
      5      -1.2154      1.00000
      6       2.8264      0.03146
      7       4.9915     -0.00000
      8       7.0059     -0.00000
      9       7.1426     -0.00000
     10      10.1344      0.00000
     11      10.9482      0.00000
     12      11.2312      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6182      1.00000
      2      -9.3372      1.00000
      3      -7.2837      1.00000
      4      -4.4707      1.00000
      5      -1.2154      1.00000
      6       2.8264      0.03146
      7       4.9915     -0.00000
      8       7.0059     -0.00000
      9       7.1427     -0.00000
     10      10.1345      0.00000
     11      10.9481      0.00000
     12      11.2216      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.7855      1.00000
      2      -7.4962      1.00000
      3      -5.4342      1.00000
      4      -2.5988      1.00000
      5       0.5640      1.00000
      6       3.7391     -0.00000
      7       4.7110     -0.00000
      8       5.4684     -0.00000
      9       6.5473     -0.00000
     10       7.2238     -0.00000
     11       8.5265      0.00000
     12       8.7702      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.7855      1.00000
      2      -7.4962      1.00000
      3      -5.4342      1.00000
      4      -2.5988      1.00000
      5       0.5640      1.00000
      6       3.7391     -0.00000
      7       4.7110     -0.00000
      8       5.4684     -0.00000
      9       6.5474     -0.00000
     10       7.2238     -0.00000
     11       8.5266      0.00000
     12       8.7701      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.7855      1.00000
      2      -7.4962      1.00000
      3      -5.4342      1.00000
      4      -2.5988      1.00000
      5       0.5640      1.00000
      6       3.7392     -0.00000
      7       4.7110     -0.00000
      8       5.4684     -0.00000
      9       6.5473     -0.00000
     10       7.2238     -0.00000
     11       8.5266      0.00000
     12       8.7702      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7197      1.00000
      2      -4.4174      1.00000
      3      -2.3856      1.00000
      4      -1.4506      1.00000
      5      -0.2809      1.00000
      6       0.7830      1.00000
      7       2.1466      1.00055
      8       3.7112     -0.00000
      9       4.8103     -0.00000
     10       7.1560     -0.00000
     11       7.6288     -0.00000
     12       9.9711      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.7197      1.00000
      2      -4.4174      1.00000
      3      -2.3856      1.00000
      4      -1.4506      1.00000
      5      -0.2809      1.00000
      6       0.7830      1.00000
      7       2.1466      1.00055
      8       3.7112     -0.00000
      9       4.8103     -0.00000
     10       7.1560     -0.00000
     11       7.6288     -0.00000
     12       9.9711      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.7197      1.00000
      2      -4.4174      1.00000
      3      -2.3856      1.00000
      4      -1.4506      1.00000
      5      -0.2809      1.00000
      6       0.7830      1.00000
      7       2.1466      1.00055
      8       3.7112     -0.00000
      9       4.8103     -0.00000
     10       7.1560     -0.00000
     11       7.6288     -0.00000
     12       9.9711      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3970      1.00000
      2      -8.1110      1.00000
      3      -6.0512      1.00000
      4      -3.2220      1.00000
      5      -0.0192      1.00000
      6       3.8557     -0.00000
      7       5.9280     -0.00000
      8       7.2881     -0.00000
      9       7.3422     -0.00000
     10       8.2861      0.00000
     11       8.4108      0.00000
     12       8.6239      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3970      1.00000
      2      -8.1110      1.00000
      3      -6.0512      1.00000
      4      -3.2220      1.00000
      5      -0.0192      1.00000
      6       3.8557     -0.00000
      7       5.9280     -0.00000
      8       7.2881     -0.00000
      9       7.3423     -0.00000
     10       8.2814      0.00000
     11       8.4098      0.00000
     12       8.6253      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3970      1.00000
      2      -8.1110      1.00000
      3      -6.0512      1.00000
      4      -3.2220      1.00000
      5      -0.0192      1.00000
      6       3.8557     -0.00000
      7       5.9280     -0.00000
      8       7.2881     -0.00000
      9       7.3422     -0.00000
     10       8.2919      0.00000
     11       8.4102      0.00000
     12       8.6227      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -5.6516      1.00000
      3      -3.5847      1.00000
      4      -0.7824      1.00000
      5       1.4699      1.00000
      6       2.3884      1.02997
      7       3.2014     -0.00068
      8       4.9340     -0.00000
      9       5.4193     -0.00000
     10       6.3627     -0.00000
     11       6.9622     -0.00000
     12       7.8258     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -5.6516      1.00000
      3      -3.5847      1.00000
      4      -0.7824      1.00000
      5       1.4699      1.00000
      6       2.3884      1.02997
      7       3.2014     -0.00068
      8       4.9340     -0.00000
      9       5.4193     -0.00000
     10       6.3627     -0.00000
     11       6.9622     -0.00000
     12       7.8258     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -5.6516      1.00000
      3      -3.5847      1.00000
      4      -0.7824      1.00000
      5       1.4699      1.00000
      6       2.3884      1.02997
      7       3.2014     -0.00068
      8       4.9340     -0.00000
      9       5.4193     -0.00000
     10       6.3627     -0.00000
     11       6.9622     -0.00000
     12       7.8258     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -5.6516      1.00000
      3      -3.5847      1.00000
      4      -0.7824      1.00000
      5       1.4699      1.00000
      6       2.3884      1.02997
      7       3.2014     -0.00068
      8       4.9340     -0.00000
      9       5.4193     -0.00000
     10       6.3627     -0.00000
     11       6.9622     -0.00000
     12       7.8258     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -5.6516      1.00000
      3      -3.5847      1.00000
      4      -0.7824      1.00000
      5       1.4699      1.00000
      6       2.3884      1.02997
      7       3.2014     -0.00068
      8       4.9340     -0.00000
      9       5.4193     -0.00000
     10       6.3627     -0.00000
     11       6.9622     -0.00000
     12       7.8258     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.9492      1.00000
      2      -5.6516      1.00000
      3      -3.5847      1.00000
      4      -0.7824      1.00000
      5       1.4699      1.00000
      6       2.3884      1.02997
      7       3.2014     -0.00068
      8       4.9340     -0.00000
      9       5.4193     -0.00000
     10       6.3627     -0.00000
     11       6.9622     -0.00000
     12       7.8258     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2927      1.00000
      2      -3.2395      1.00000
      3      -2.0127      1.00000
      4      -1.9803      1.00000
      5      -0.2634      1.00000
      6       0.5986      1.00000
      7       2.8890     -0.02999
      8       3.1985     -0.00072
      9       5.0034     -0.00000
     10       5.9725     -0.00000
     11       5.9879     -0.00000
     12       6.7474     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2927      1.00000
      2      -3.2395      1.00000
      3      -2.0127      1.00000
      4      -1.9803      1.00000
      5      -0.2634      1.00000
      6       0.5986      1.00000
      7       2.8890     -0.02998
      8       3.1985     -0.00072
      9       5.0034     -0.00000
     10       5.9725     -0.00000
     11       5.9879     -0.00000
     12       6.7474     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2927      1.00000
      2      -3.2395      1.00000
      3      -2.0127      1.00000
      4      -1.9803      1.00000
      5      -0.2634      1.00000
      6       0.5986      1.00000
      7       2.8890     -0.02999
      8       3.1985     -0.00072
      9       5.0034     -0.00000
     10       5.9725     -0.00000
     11       5.9879     -0.00000
     12       6.7474     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.8816      1.00000
      2      -2.5913      1.00000
      3      -0.5973      1.00000
      4       0.3363      1.00000
      5       0.3604      1.00000
      6       1.3277      1.00000
      7       1.6985      1.00000
      8       2.5470      0.94013
      9       3.7995     -0.00000
     10       4.3907     -0.00000
     11       5.4922     -0.00000
     12       6.5287     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8816      1.00000
      2      -2.5913      1.00000
      3      -0.5973      1.00000
      4       0.3363      1.00000
      5       0.3604      1.00000
      6       1.3277      1.00000
      7       1.6985      1.00000
      8       2.5470      0.94011
      9       3.7994     -0.00000
     10       4.3907     -0.00000
     11       5.4922     -0.00000
     12       6.5287     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.8816      1.00000
      2      -2.5913      1.00000
      3      -0.5973      1.00000
      4       0.3363      1.00000
      5       0.3604      1.00000
      6       1.3277      1.00000
      7       1.6985      1.00000
      8       2.5470      0.94008
      9       3.7995     -0.00000
     10       4.3907     -0.00000
     11       5.4922     -0.00000
     12       6.5287     -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
  8.083  13.798  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.798  23.550  -0.000  -0.005  -0.000  -0.000  -0.014  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.772  -0.000   0.000
 -0.008  -0.014  -0.000   5.470  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.772
 pseudopotential strength for first ion, spin component:           2
  8.083  13.798   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.798  23.550   0.000  -0.005  -0.000   0.000  -0.014  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.772  -0.000   0.000
 -0.008  -0.014  -0.000   5.470   0.000  -0.000  15.780   0.000
 -0.000  -0.000   0.000   0.000   5.468   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
116.046 -61.980  -0.000  -0.201   0.000   0.000  -0.007  -0.000
-61.980  33.104   0.000   0.099  -0.000  -0.000   0.005   0.000
 -0.000   0.000   2.125   0.000  -0.000  -0.329  -0.000   0.000
 -0.201   0.099   0.000   1.617  -0.000  -0.000  -0.249   0.000
  0.000  -0.000  -0.000  -0.000   2.125   0.000   0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005  -0.000  -0.249   0.000   0.000   0.038  -0.000
 -0.000   0.000   0.000   0.000  -0.329  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001  -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  -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      0.0014: real time      0.0015
    FORHF :  cpu time     26.1880: real time     26.3846
    FORNL :  cpu time      0.3120: real time      0.3168
    FORCOR:  cpu time      1.8769: real time      1.8883
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.205E-04 -.105E-04 0.156E+03   0.410E-13 0.244E-13 -.155E+03   -.227E-04 0.996E-05 -.109E+01
   -.176E-04 -.635E-05 0.513E+02   -.130E-12 -.787E-13 -.519E+02   0.193E-04 0.484E-05 0.984E+00
   0.218E-04 0.135E-04 -.513E+02   0.130E-12 0.811E-13 0.519E+02   -.237E-04 -.166E-04 -.984E+00
   -.143E-04 0.608E-05 -.156E+03   -.406E-13 -.220E-13 0.155E+03   0.145E-04 -.683E-05 0.109E+01
 -----------------------------------------------------------------------------------------------
   0.102E-04 0.267E-05 0.184E-03   0.721E-15 0.484E-14 -.284E-13   -.126E-04 -.866E-05 0.972E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001      0.000001      0.220068
      1.42873      0.82488      2.33311         0.000002      0.000000      0.371226
      2.85746      1.64976      4.66621        -0.000001     -0.000001     -0.371326
      0.00000      0.00000      6.99932         0.000000      0.000001     -0.219969
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000006      0.000286


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.90310318 eV

  energy  without entropy=      -10.91130465  energy(sigma->0) =      -10.90583700
 


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


    POTLOK:  cpu time      1.8791: real time      1.8910


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.899E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.0832: real time      1.3611
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0180: real time      0.0181
    POTLOK:  cpu time      1.8784: real time      1.8906
    EDDIAG:  cpu time     35.6250: real time     35.9391
    CHARGE:  cpu time      0.0980: real time      0.0991
 writing wavefunctions
     LOOP+:  cpu time   1780.7291: real time   1796.3302


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


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2316: real time      1.2374
    TRIAL :  cpu time     35.7582: real time     36.0604
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     37.7353: real time     38.0508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1270251E-02  (-0.3298545E-02)
 number of electron      12.0000000 magnetization      -0.0001624
 augmentation part       -0.0006816 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.03330081
  -exchange      EXHF   =        26.58403909
  -V(xc)+E(xc)   XCENC  =       -66.87510487
  PAW double counting   =     80819.56266378   -80738.79979165
  entropy T*S    EENTRO =         0.00882286
  eigenvalues    EBANDS =       -34.44288427
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90436963 eV

  energy without entropy =      -10.91319249  energy(sigma->0) =      -10.90731058
  exchange ACFDT corr.  =         0.00252753  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2322: real time      1.2379
    TRIAL :  cpu time     35.9167: real time     36.2212
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     37.8914: real time     38.2086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2633120E-02  (-0.2437902E-02)
 number of electron      12.0000000 magnetization      -0.0001531
 augmentation part       -0.0006820 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.56726357
  -exchange      EXHF   =        26.58742162
  -V(xc)+E(xc)   XCENC  =       -66.87418412
  PAW double counting   =     80805.22566722   -80724.46291376
  entropy T*S    EENTRO =         0.00888868
  eigenvalues    EBANDS =       -33.91578043
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90700275 eV

  energy without entropy =      -10.91589143  energy(sigma->0) =      -10.90996564
  exchange ACFDT corr.  =         0.00256448  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6477
    SETDIJ:  cpu time      1.2310: real time      1.2369
    TRIAL :  cpu time     35.8644: real time     36.1673
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.8374: real time     38.1531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1875337E-02  (-0.1479168E-02)
 number of electron      12.0000000 magnetization      -0.0001434
 augmentation part       -0.0006771 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.94989044
  -exchange      EXHF   =        26.59052655
  -V(xc)+E(xc)   XCENC  =       -66.87339170
  PAW double counting   =     80788.18350891   -80707.42085213
  entropy T*S    EENTRO =         0.00896654
  eigenvalues    EBANDS =       -33.53889539
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90887809 eV

  energy without entropy =      -10.91784463  energy(sigma->0) =      -10.91186693
  exchange ACFDT corr.  =         0.00262466  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6479
    SETDIJ:  cpu time      1.2340: real time      1.2394
    TRIAL :  cpu time     35.7799: real time     36.0833
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.7561: real time     38.0718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1187753E-02  (-0.9106371E-03)
 number of electron      12.0000000 magnetization      -0.0001339
 augmentation part       -0.0006672 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.95621882
  -exchange      EXHF   =        26.59192889
  -V(xc)+E(xc)   XCENC  =       -66.87312125
  PAW double counting   =     80774.09241154   -80693.32979909
  entropy T*S    EENTRO =         0.00904532
  eigenvalues    EBANDS =       -33.53546109
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91006584 eV

  energy without entropy =      -10.91911116  energy(sigma->0) =      -10.91308095
  exchange ACFDT corr.  =         0.00269708  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6483
    SETDIJ:  cpu time      1.2323: real time      1.2380
    TRIAL :  cpu time     35.8107: real time     36.1144
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0979: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     37.7853: real time     38.1015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7041531E-03  (-0.4361129E-03)
 number of electron      12.0000000 magnetization      -0.0001246
 augmentation part       -0.0006576 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.76433985
  -exchange      EXHF   =        26.59215135
  -V(xc)+E(xc)   XCENC  =       -66.87319153
  PAW double counting   =     80766.62857724   -80685.86591477
  entropy T*S    EENTRO =         0.00911955
  eigenvalues    EBANDS =       -33.72832519
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91076999 eV

  energy without entropy =      -10.91988954  energy(sigma->0) =      -10.91380984
  exchange ACFDT corr.  =         0.00277039  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2332: real time      1.2391
    TRIAL :  cpu time     35.8885: real time     36.1916
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.8645: real time     38.1800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3276402E-03  (-0.2284547E-03)
 number of electron      12.0000000 magnetization      -0.0001156
 augmentation part       -0.0006508 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.63092035
  -exchange      EXHF   =        26.59231974
  -V(xc)+E(xc)   XCENC  =       -66.87323277
  PAW double counting   =     80765.81315503   -80685.05052579
  entropy T*S    EENTRO =         0.00918622
  eigenvalues    EBANDS =       -33.86224048
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91109763 eV

  energy without entropy =      -10.92028385  energy(sigma->0) =      -10.91415970
  exchange ACFDT corr.  =         0.00283843  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6480
    SETDIJ:  cpu time      1.2367: real time      1.2424
    TRIAL :  cpu time     35.9183: real time     36.2245
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     37.8970: real time     38.2159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1867409E-03  (-0.1545855E-03)
 number of electron      12.0000000 magnetization      -0.0001073
 augmentation part       -0.0006459 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.63777902
  -exchange      EXHF   =        26.59284265
  -V(xc)+E(xc)   XCENC  =       -66.87312909
  PAW double counting   =     80769.10051224   -80688.33784797
  entropy T*S    EENTRO =         0.00924316
  eigenvalues    EBANDS =       -33.85629682
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91128437 eV

  energy without entropy =      -10.92052753  energy(sigma->0) =      -10.91436542
  exchange ACFDT corr.  =         0.00289832  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2331: real time      1.2393
    TRIAL :  cpu time     35.8024: real time     36.1041
    CORREC:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.7787: real time     38.0932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1255085E-03  (-0.9028370E-04)
 number of electron      12.0000000 magnetization      -0.0000997
 augmentation part       -0.0006415 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.71517804
  -exchange      EXHF   =        26.59346316
  -V(xc)+E(xc)   XCENC  =       -66.87297766
  PAW double counting   =     80774.76223473   -80693.99963867
  entropy T*S    EENTRO =         0.00929021
  eigenvalues    EBANDS =       -33.77978399
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91140988 eV

  energy without entropy =      -10.92070009  energy(sigma->0) =      -10.91450662
  exchange ACFDT corr.  =         0.00294882  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6482
    SETDIJ:  cpu time      1.2390: real time      1.2447
    TRIAL :  cpu time     35.8180: real time     36.1201
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.7993: real time     38.1144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7354644E-04  (-0.5625467E-04)
 number of electron      12.0000000 magnetization      -0.0000927
 augmentation part       -0.0006363 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.77297514
  -exchange      EXHF   =        26.59387224
  -V(xc)+E(xc)   XCENC  =       -66.87288379
  PAW double counting   =     80780.71839941   -80699.95580555
  entropy T*S    EENTRO =         0.00932919
  eigenvalues    EBANDS =       -33.72260824
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91148343 eV

  energy without entropy =      -10.92081262  energy(sigma->0) =      -10.91459316
  exchange ACFDT corr.  =         0.00299058  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2377: real time      1.2437
    TRIAL :  cpu time     35.8244: real time     36.1280
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     37.8046: real time     38.1207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4792679E-04  (-0.3726638E-04)
 number of electron      12.0000000 magnetization      -0.0000862
 augmentation part       -0.0006302 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.77805716
  -exchange      EXHF   =        26.59400604
  -V(xc)+E(xc)   XCENC  =       -66.87287174
  PAW double counting   =     80787.03858435   -80706.27595873
  entropy T*S    EENTRO =         0.00936223
  eigenvalues    EBANDS =       -33.71779073
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91153135 eV

  energy without entropy =      -10.92089358  energy(sigma->0) =      -10.91465210
  exchange ACFDT corr.  =         0.00302555  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6479
    SETDIJ:  cpu time      1.2376: real time      1.2433
    TRIAL :  cpu time     35.9027: real time     36.2077
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0973: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     37.8815: real time     38.1997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3127662E-04  (-0.2148823E-04)
 number of electron      12.0000000 magnetization      -0.0000803
 augmentation part       -0.0006242 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.75224071
  -exchange      EXHF   =        26.59399021
  -V(xc)+E(xc)   XCENC  =       -66.87290340
  PAW double counting   =     80794.28047560   -80713.51781759
  entropy T*S    EENTRO =         0.00939089
  eigenvalues    EBANDS =       -33.74365640
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91156263 eV

  energy without entropy =      -10.92095352  energy(sigma->0) =      -10.91469293
  exchange ACFDT corr.  =         0.00305544  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6478
    SETDIJ:  cpu time      1.2377: real time      1.2436
    TRIAL :  cpu time     35.8291: real time     36.1334
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.8099: real time     38.1265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1778160E-04  (-0.1208748E-04)
 number of electron      12.0000000 magnetization      -0.0000747
 augmentation part       -0.0006192 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.73110865
  -exchange      EXHF   =        26.59399156
  -V(xc)+E(xc)   XCENC  =       -66.87292651
  PAW double counting   =     80802.07524897   -80721.31263217
  entropy T*S    EENTRO =         0.00941605
  eigenvalues    EBANDS =       -33.76477194
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91158041 eV

  energy without entropy =      -10.92099647  energy(sigma->0) =      -10.91471910
  exchange ACFDT corr.  =         0.00308139  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6481
    SETDIJ:  cpu time      1.2370: real time      1.2427
    TRIAL :  cpu time     35.9467: real time     36.2492
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     37.9257: real time     38.2412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1025054E-04  (-0.7282673E-05)
 number of electron      12.0000000 magnetization      -0.0000694
 augmentation part       -0.0006150 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.72970132
  -exchange      EXHF   =        26.59408035
  -V(xc)+E(xc)   XCENC  =       -66.87291943
  PAW double counting   =     80809.60465955   -80728.84205733
  entropy T*S    EENTRO =         0.00943816
  eigenvalues    EBANDS =       -33.76629597
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91159066 eV

  energy without entropy =      -10.92102882  energy(sigma->0) =      -10.91473672
  exchange ACFDT corr.  =         0.00310404  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6479
    SETDIJ:  cpu time      1.2380: real time      1.2439
    TRIAL :  cpu time     35.7999: real time     36.1024
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     35.4719: real time     35.7788
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     73.2520: real time     73.8740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6135786E-05  (-0.4072354E-05)
 number of electron      12.0000000 magnetization      -0.0000645
 augmentation part       -0.0006116 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.18179428
  -Hartree energ DENC   =      -512.74005842
  -exchange      EXHF   =        26.59434170
  -V(xc)+E(xc)   XCENC  =       -66.87289498
  PAW double counting   =     80816.60545419   -80735.84285460
  entropy T*S    EENTRO =         0.00945749
  eigenvalues    EBANDS =       -33.75612564
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91159680 eV

  energy without entropy =      -10.92105429  energy(sigma->0) =      -10.91474929
  exchange ACFDT corr.  =         0.00312383  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9945


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3826       2 -70.2383       3 -70.2421       4 -70.3868
 
 
 
 E-fermi :   2.6906     XC(G=0):  -4.7845     alpha+bet : -8.1680

 Fermi energy:         2.6905508704

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2502      1.00000
      2      -9.9340      1.00000
      3      -7.9121      1.00000
      4      -5.0817      1.00000
      5      -1.8130      1.00000
      6       2.2988      1.00881
      7       4.4833     -0.00000
      8       6.5210     -0.00000
      9       6.6613     -0.00000
     10      10.7260      0.00000
     11      10.9220      0.00000
     12      15.6446      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6400      1.00000
      2      -9.3217      1.00000
      3      -7.2974      1.00000
      4      -4.4572      1.00000
      5      -1.2120      1.00000
      6       2.8532      0.00900
      7       4.9926     -0.00000
      8       7.0125     -0.00000
      9       7.1414     -0.00000
     10      10.1131      0.00000
     11      10.9629      0.00000
     12      11.2197      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6400      1.00000
      2      -9.3217      1.00000
      3      -7.2974      1.00000
      4      -4.4572      1.00000
      5      -1.2120      1.00000
      6       2.8532      0.00900
      7       4.9926     -0.00000
      8       7.0125     -0.00000
      9       7.1414     -0.00000
     10      10.1131      0.00000
     11      10.9628      0.00000
     12      11.2172      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6400      1.00000
      2      -9.3217      1.00000
      3      -7.2974      1.00000
      4      -4.4572      1.00000
      5      -1.2120      1.00000
      6       2.8532      0.00900
      7       4.9926     -0.00000
      8       7.0125     -0.00000
      9       7.1414     -0.00000
     10      10.1131      0.00000
     11      10.9628      0.00000
     12      11.2167      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.8076      1.00000
      2      -7.4805      1.00000
      3      -5.4488      1.00000
      4      -2.5862      1.00000
      5       0.5659      1.00000
      6       3.7285     -0.00000
      7       4.7236     -0.00000
      8       5.4862     -0.00000
      9       6.5441     -0.00000
     10       7.2117     -0.00000
     11       8.5326      0.00000
     12       8.7705      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.8076      1.00000
      2      -7.4805      1.00000
      3      -5.4488      1.00000
      4      -2.5862      1.00000
      5       0.5659      1.00000
      6       3.7285     -0.00000
      7       4.7236     -0.00000
      8       5.4862     -0.00000
      9       6.5441     -0.00000
     10       7.2117     -0.00000
     11       8.5326      0.00000
     12       8.7707      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.8076      1.00000
      2      -7.4805      1.00000
      3      -5.4488      1.00000
      4      -2.5862      1.00000
      5       0.5659      1.00000
      6       3.7285     -0.00000
      7       4.7236     -0.00000
      8       5.4862     -0.00000
      9       6.5441     -0.00000
     10       7.2117     -0.00000
     11       8.5326      0.00000
     12       8.7709      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7423      1.00000
      2      -4.4013      1.00000
      3      -2.4009      1.00000
      4      -1.4737      1.00000
      5      -0.2652      1.00000
      6       0.7921      1.00000
      7       2.1358      1.00031
      8       3.7126     -0.00000
      9       4.8228     -0.00000
     10       7.1766     -0.00000
     11       7.6304     -0.00000
     12       9.9499      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.7423      1.00000
      2      -4.4013      1.00000
      3      -2.4009      1.00000
      4      -1.4737      1.00000
      5      -0.2652      1.00000
      6       0.7921      1.00000
      7       2.1358      1.00031
      8       3.7126     -0.00000
      9       4.8228     -0.00000
     10       7.1766     -0.00000
     11       7.6304     -0.00000
     12       9.9499      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.7423      1.00000
      2      -4.4013      1.00000
      3      -2.4009      1.00000
      4      -1.4737      1.00000
      5      -0.2652      1.00000
      6       0.7921      1.00000
      7       2.1358      1.00031
      8       3.7126     -0.00000
      9       4.8228     -0.00000
     10       7.1766     -0.00000
     11       7.6304     -0.00000
     12       9.9499      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.4190      1.00000
      2      -8.0954      1.00000
      3      -6.0656      1.00000
      4      -3.2092      1.00000
      5      -0.0167      1.00000
      6       3.8773     -0.00000
      7       5.9288     -0.00000
      8       7.2740     -0.00000
      9       7.3235     -0.00000
     10       8.2885      0.00000
     11       8.4153      0.00000
     12       8.6408      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4190      1.00000
      2      -8.0954      1.00000
      3      -6.0656      1.00000
      4      -3.2092      1.00000
      5      -0.0167      1.00000
      6       3.8773     -0.00000
      7       5.9288     -0.00000
      8       7.2740     -0.00000
      9       7.3235     -0.00000
     10       8.2885      0.00000
     11       8.4153      0.00000
     12       8.6408      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.4190      1.00000
      2      -8.0954      1.00000
      3      -6.0656      1.00000
      4      -3.2092      1.00000
      5      -0.0167      1.00000
      6       3.8773     -0.00000
      7       5.9288     -0.00000
      8       7.2740     -0.00000
      9       7.3235     -0.00000
     10       8.2885      0.00000
     11       8.4153      0.00000
     12       8.6408      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.9716      1.00000
      2      -5.6358      1.00000
      3      -3.6002      1.00000
      4      -0.7714      1.00000
      5       1.4525      1.00000
      6       2.3870      1.02676
      7       3.2171     -0.00064
      8       4.9192     -0.00000
      9       5.4066     -0.00000
     10       6.3763     -0.00000
     11       6.9772     -0.00000
     12       7.8396     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.9716      1.00000
      2      -5.6358      1.00000
      3      -3.6002      1.00000
      4      -0.7714      1.00000
      5       1.4525      1.00000
      6       2.3870      1.02676
      7       3.2171     -0.00064
      8       4.9192     -0.00000
      9       5.4065     -0.00000
     10       6.3763     -0.00000
     11       6.9772     -0.00000
     12       7.8396     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.9716      1.00000
      2      -5.6358      1.00000
      3      -3.6002      1.00000
      4      -0.7714      1.00000
      5       1.4525      1.00000
      6       2.3870      1.02676
      7       3.2171     -0.00064
      8       4.9192     -0.00000
      9       5.4066     -0.00000
     10       6.3763     -0.00000
     11       6.9772     -0.00000
     12       7.8396     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.9716      1.00000
      2      -5.6358      1.00000
      3      -3.6002      1.00000
      4      -0.7714      1.00000
      5       1.4525      1.00000
      6       2.3870      1.02676
      7       3.2171     -0.00064
      8       4.9192     -0.00000
      9       5.4065     -0.00000
     10       6.3763     -0.00000
     11       6.9772     -0.00000
     12       7.8396     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.9716      1.00000
      2      -5.6358      1.00000
      3      -3.6002      1.00000
      4      -0.7714      1.00000
      5       1.4525      1.00000
      6       2.3870      1.02676
      7       3.2171     -0.00064
      8       4.9192     -0.00000
      9       5.4066     -0.00000
     10       6.3763     -0.00000
     11       6.9772     -0.00000
     12       7.8396     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.9716      1.00000
      2      -5.6358      1.00000
      3      -3.6002      1.00000
      4      -0.7714      1.00000
      5       1.4525      1.00000
      6       2.3870      1.02676
      7       3.2171     -0.00064
      8       4.9192     -0.00000
      9       5.4066     -0.00000
     10       6.3763     -0.00000
     11       6.9772     -0.00000
     12       7.8396     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.3122      1.00000
      2      -3.2659      1.00000
      3      -1.9956      1.00000
      4      -1.9661      1.00000
      5      -0.2792      1.00000
      6       0.5829      1.00000
      7       2.9019     -0.02975
      8       3.2066     -0.00082
      9       4.9903     -0.00000
     10       5.9755     -0.00000
     11       5.9856     -0.00000
     12       6.7646     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.3122      1.00000
      2      -3.2659      1.00000
      3      -1.9956      1.00000
      4      -1.9661      1.00000
      5      -0.2792      1.00000
      6       0.5829      1.00000
      7       2.9019     -0.02975
      8       3.2066     -0.00082
      9       4.9903     -0.00000
     10       5.9755     -0.00000
     11       5.9856     -0.00000
     12       6.7646     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.3122      1.00000
      2      -3.2659      1.00000
      3      -1.9956      1.00000
      4      -1.9661      1.00000
      5      -0.2792      1.00000
      6       0.5829      1.00000
      7       2.9018     -0.02973
      8       3.2066     -0.00082
      9       4.9903     -0.00000
     10       5.9755     -0.00000
     11       5.9856     -0.00000
     12       6.7646     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.9045      1.00000
      2      -2.5754      1.00000
      3      -0.6133      1.00000
      4       0.3159      1.00000
      5       0.3341      1.00000
      6       1.3443      1.00000
      7       1.7112      1.00000
      8       2.5462      0.96725
      9       3.7957     -0.00000
     10       4.3778     -0.00000
     11       5.4937     -0.00000
     12       6.6188     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9045      1.00000
      2      -2.5754      1.00000
      3      -0.6133      1.00000
      4       0.3159      1.00000
      5       0.3341      1.00000
      6       1.3443      1.00000
      7       1.7111      1.00000
      8       2.5462      0.96730
      9       3.7957     -0.00000
     10       4.3778     -0.00000
     11       5.4937     -0.00000
     12       6.5404     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.9045      1.00000
      2      -2.5754      1.00000
      3      -0.6133      1.00000
      4       0.3159      1.00000
      5       0.3341      1.00000
      6       1.3443      1.00000
      7       1.7111      1.00000
      8       2.5462      0.96730
      9       3.7957     -0.00000
     10       4.3778     -0.00000
     11       5.4937     -0.00000
     12       6.5404     -0.00000
 Fermi energy:         2.6905508704

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2502      1.00000
      2      -9.9340      1.00000
      3      -7.9121      1.00000
      4      -5.0818      1.00000
      5      -1.8131      1.00000
      6       2.2987      1.00877
      7       4.4833     -0.00000
      8       6.5210     -0.00000
      9       6.6612     -0.00000
     10      10.7260      0.00000
     11      10.9219      0.00000
     12      15.6468      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6400      1.00000
      2      -9.3217      1.00000
      3      -7.2975      1.00000
      4      -4.4572      1.00000
      5      -1.2120      1.00000
      6       2.8531      0.00933
      7       4.9926     -0.00000
      8       7.0125     -0.00000
      9       7.1414     -0.00000
     10      10.1131      0.00000
     11      10.9628      0.00000
     12      11.2169      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6400      1.00000
      2      -9.3217      1.00000
      3      -7.2975      1.00000
      4      -4.4572      1.00000
      5      -1.2120      1.00000
      6       2.8531      0.00933
      7       4.9926     -0.00000
      8       7.0125     -0.00000
      9       7.1414     -0.00000
     10      10.1131      0.00000
     11      10.9628      0.00000
     12      11.2175      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6400      1.00000
      2      -9.3217      1.00000
      3      -7.2975      1.00000
      4      -4.4572      1.00000
      5      -1.2120      1.00000
      6       2.8531      0.00933
      7       4.9926     -0.00000
      8       7.0125     -0.00000
      9       7.1414     -0.00000
     10      10.1131      0.00000
     11      10.9628      0.00000
     12      11.2166      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.8076      1.00000
      2      -7.4806      1.00000
      3      -5.4489      1.00000
      4      -2.5863      1.00000
      5       0.5659      1.00000
      6       3.7284     -0.00000
      7       4.7236     -0.00000
      8       5.4861     -0.00000
      9       6.5440     -0.00000
     10       7.2117     -0.00000
     11       8.5326      0.00000
     12       8.7703      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.8076      1.00000
      2      -7.4806      1.00000
      3      -5.4489      1.00000
      4      -2.5863      1.00000
      5       0.5659      1.00000
      6       3.7284     -0.00000
      7       4.7236     -0.00000
      8       5.4861     -0.00000
      9       6.5440     -0.00000
     10       7.2117     -0.00000
     11       8.5326      0.00000
     12       8.7703      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.8076      1.00000
      2      -7.4806      1.00000
      3      -5.4489      1.00000
      4      -2.5863      1.00000
      5       0.5659      1.00000
      6       3.7284     -0.00000
      7       4.7236     -0.00000
      8       5.4861     -0.00000
      9       6.5440     -0.00000
     10       7.2117     -0.00000
     11       8.5326      0.00000
     12       8.7703      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7423      1.00000
      2      -4.4013      1.00000
      3      -2.4009      1.00000
      4      -1.4738      1.00000
      5      -0.2652      1.00000
      6       0.7920      1.00000
      7       2.1358      1.00031
      8       3.7126     -0.00000
      9       4.8228     -0.00000
     10       7.1765     -0.00000
     11       7.6304     -0.00000
     12       9.9498      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.7423      1.00000
      2      -4.4013      1.00000
      3      -2.4009      1.00000
      4      -1.4738      1.00000
      5      -0.2652      1.00000
      6       0.7920      1.00000
      7       2.1358      1.00031
      8       3.7126     -0.00000
      9       4.8228     -0.00000
     10       7.1765     -0.00000
     11       7.6304     -0.00000
     12       9.9498      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.7423      1.00000
      2      -4.4013      1.00000
      3      -2.4009      1.00000
      4      -1.4738      1.00000
      5      -0.2652      1.00000
      6       0.7920      1.00000
      7       2.1358      1.00031
      8       3.7126     -0.00000
      9       4.8228     -0.00000
     10       7.1765     -0.00000
     11       7.6304     -0.00000
     12       9.9498      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.4190      1.00000
      2      -8.0954      1.00000
      3      -6.0657      1.00000
      4      -3.2092      1.00000
      5      -0.0168      1.00000
      6       3.8772     -0.00000
      7       5.9288     -0.00000
      8       7.2740     -0.00000
      9       7.3235     -0.00000
     10       8.2916      0.00000
     11       8.4118      0.00000
     12       8.6395      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4190      1.00000
      2      -8.0954      1.00000
      3      -6.0657      1.00000
      4      -3.2092      1.00000
      5      -0.0168      1.00000
      6       3.8772     -0.00000
      7       5.9288     -0.00000
      8       7.2740     -0.00000
      9       7.3235     -0.00000
     10       8.2886      0.00000
     11       8.4117      0.00000
     12       8.6409      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.4190      1.00000
      2      -8.0954      1.00000
      3      -6.0657      1.00000
      4      -3.2092      1.00000
      5      -0.0168      1.00000
      6       3.8772     -0.00000
      7       5.9288     -0.00000
      8       7.2740     -0.00000
      9       7.3235     -0.00000
     10       8.2953      0.00000
     11       8.4111      0.00000
     12       8.6372      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.9716      1.00000
      2      -5.6358      1.00000
      3      -3.6003      1.00000
      4      -0.7715      1.00000
      5       1.4525      1.00000
      6       2.3870      1.02674
      7       3.2171     -0.00064
      8       4.9191     -0.00000
      9       5.4065     -0.00000
     10       6.3762     -0.00000
     11       6.9771     -0.00000
     12       7.8396     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.9716      1.00000
      2      -5.6358      1.00000
      3      -3.6003      1.00000
      4      -0.7715      1.00000
      5       1.4525      1.00000
      6       2.3870      1.02674
      7       3.2171     -0.00064
      8       4.9191     -0.00000
      9       5.4065     -0.00000
     10       6.3762     -0.00000
     11       6.9771     -0.00000
     12       7.8396     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.9716      1.00000
      2      -5.6358      1.00000
      3      -3.6003      1.00000
      4      -0.7715      1.00000
      5       1.4525      1.00000
      6       2.3870      1.02674
      7       3.2171     -0.00064
      8       4.9191     -0.00000
      9       5.4065     -0.00000
     10       6.3762     -0.00000
     11       6.9771     -0.00000
     12       7.8396     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.9716      1.00000
      2      -5.6358      1.00000
      3      -3.6003      1.00000
      4      -0.7715      1.00000
      5       1.4525      1.00000
      6       2.3870      1.02674
      7       3.2171     -0.00064
      8       4.9191     -0.00000
      9       5.4065     -0.00000
     10       6.3762     -0.00000
     11       6.9771     -0.00000
     12       7.8396     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.9716      1.00000
      2      -5.6358      1.00000
      3      -3.6003      1.00000
      4      -0.7715      1.00000
      5       1.4525      1.00000
      6       2.3870      1.02674
      7       3.2171     -0.00064
      8       4.9191     -0.00000
      9       5.4065     -0.00000
     10       6.3762     -0.00000
     11       6.9771     -0.00000
     12       7.8396     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.9716      1.00000
      2      -5.6358      1.00000
      3      -3.6003      1.00000
      4      -0.7715      1.00000
      5       1.4525      1.00000
      6       2.3870      1.02674
      7       3.2171     -0.00064
      8       4.9191     -0.00000
      9       5.4065     -0.00000
     10       6.3762     -0.00000
     11       6.9771     -0.00000
     12       7.8396     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.3122      1.00000
      2      -3.2659      1.00000
      3      -1.9956      1.00000
      4      -1.9662      1.00000
      5      -0.2793      1.00000
      6       0.5828      1.00000
      7       2.9018     -0.02971
      8       3.2066     -0.00082
      9       4.9903     -0.00000
     10       5.9754     -0.00000
     11       5.9856     -0.00000
     12       6.7645     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.3122      1.00000
      2      -3.2659      1.00000
      3      -1.9956      1.00000
      4      -1.9662      1.00000
      5      -0.2793      1.00000
      6       0.5828      1.00000
      7       2.9018     -0.02971
      8       3.2066     -0.00082
      9       4.9903     -0.00000
     10       5.9754     -0.00000
     11       5.9856     -0.00000
     12       6.7645     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.3122      1.00000
      2      -3.2659      1.00000
      3      -1.9956      1.00000
      4      -1.9662      1.00000
      5      -0.2793      1.00000
      6       0.5828      1.00000
      7       2.9018     -0.02972
      8       3.2066     -0.00082
      9       4.9903     -0.00000
     10       5.9754     -0.00000
     11       5.9856     -0.00000
     12       6.7645     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.9045      1.00000
      2      -2.5754      1.00000
      3      -0.6133      1.00000
      4       0.3159      1.00000
      5       0.3341      1.00000
      6       1.3443      1.00000
      7       1.7111      1.00000
      8       2.5461      0.96751
      9       3.7957     -0.00000
     10       4.3778     -0.00000
     11       5.4937     -0.00000
     12       6.5403     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9045      1.00000
      2      -2.5754      1.00000
      3      -0.6133      1.00000
      4       0.3159      1.00000
      5       0.3341      1.00000
      6       1.3443      1.00000
      7       1.7111      1.00000
      8       2.5461      0.96749
      9       3.7957     -0.00000
     10       4.3778     -0.00000
     11       5.4937     -0.00000
     12       6.5403     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.9045      1.00000
      2      -2.5754      1.00000
      3      -0.6133      1.00000
      4       0.3159      1.00000
      5       0.3341      1.00000
      6       1.3443      1.00000
      7       1.7111      1.00000
      8       2.5461      0.96749
      9       3.7957     -0.00000
     10       4.3778     -0.00000
     11       5.4937     -0.00000
     12       6.5403     -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
  8.083  13.798   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.798  23.549   0.000  -0.005  -0.000   0.000  -0.013   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.003  -0.005   0.000   1.880  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.772   0.000   0.000
 -0.008  -0.013   0.000   5.470  -0.000   0.000  15.779   0.000
 -0.000   0.000   0.000  -0.000   5.468   0.000   0.000  15.772
 pseudopotential strength for first ion, spin component:           2
  8.083  13.798  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.798  23.549  -0.000  -0.005   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.003  -0.005   0.000   1.880  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.772   0.000   0.000
 -0.008  -0.013   0.000   5.470  -0.000   0.000  15.779  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
116.007 -61.960  -0.000  -0.208  -0.000   0.000  -0.006   0.000
-61.960  33.093   0.000   0.102   0.000  -0.000   0.005  -0.000
 -0.000   0.000   2.126   0.000   0.000  -0.329  -0.000   0.000
 -0.208   0.102   0.000   1.617   0.000  -0.000  -0.249  -0.000
 -0.000   0.000   0.000   0.000   2.126   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.006   0.005  -0.000  -0.249  -0.000   0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.329  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -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
 -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  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     26.2669: real time     26.4698
    FORNL :  cpu time      0.3141: real time      0.3193
    FORCOR:  cpu time      1.8765: real time      1.8878
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.126E-05 0.115E-04 0.157E+03   0.411E-13 0.247E-13 -.155E+03   -.184E-05 -.146E-04 -.108E+01
   -.910E-06 0.211E-04 0.517E+02   -.138E-12 -.810E-13 -.523E+02   0.978E-06 -.235E-04 0.889E+00
   -.709E-06 0.838E-06 -.519E+02   0.140E-12 0.852E-13 0.525E+02   0.139E-05 -.294E-06 -.836E+00
   -.143E-04 0.761E-04 -.156E+03   -.422E-13 -.241E-13 0.155E+03   0.156E-04 -.871E-04 0.105E+01
 -----------------------------------------------------------------------------------------------
   -.162E-04 0.115E-03 -.163E-01   0.721E-15 0.484E-14 0.000E+00   0.162E-04 -.125E-03 0.250E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001      0.000001      0.217036
      1.42873      0.82488      2.33311        -0.000000      0.000001      0.319357
      2.85746      1.64976      4.64830         0.000001      0.000004     -0.300468
      0.00000      0.00000      6.98871         0.000000     -0.000006     -0.235925
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000014      0.010126


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.91159680 eV

  energy  without entropy=      -10.92105429  energy(sigma->0) =      -10.91474929
 
 d Force = 0.8436112E-02[ 0.789E-02, 0.899E-02]  d Energy = 0.8493624E-02-0.575E-04
 d Force =-0.2579982E+01[-0.259E+01,-0.257E+01]  d Ewald  =-0.2579985E+01 0.255E-05


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


    POTLOK:  cpu time      1.8787: real time      1.8902


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.704E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.3222
 eigenvalue spectrum of G is  4.3222


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


    WAVPRE:  cpu time      0.0053: real time      0.0598
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0194: real time      0.0195
    POTLOK:  cpu time      1.8771: real time      1.8887
    EDDIAG:  cpu time     35.6044: real time     35.9093
    CHARGE:  cpu time      0.0979: real time      0.0990
 writing wavefunctions
     LOOP+:  cpu time    633.2165: real time    638.7725


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


    POTLOK:  cpu time      0.6422: real time      0.6476
    SETDIJ:  cpu time      1.2369: real time      1.2428
    TRIAL :  cpu time     36.1094: real time     36.4114
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     38.0902: real time     38.4053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8367210E-01  (-0.5316270E-01)
 number of electron      12.0000000 magnetization      -0.0000111
 augmentation part       -0.0018010 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -519.94421256
  -exchange      EXHF   =        26.63579790
  -V(xc)+E(xc)   XCENC  =       -66.85991186
  PAW double counting   =     78977.08782799   -78896.32776030
  entropy T*S    EENTRO =         0.00999223
  eigenvalues    EBANDS =       -37.52016973
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82791857 eV

  energy without entropy =      -10.83791080  energy(sigma->0) =      -10.83124931
  exchange ACFDT corr.  =         0.00359749  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6409: real time      0.6465
    SETDIJ:  cpu time      1.2318: real time      1.2374
    TRIAL :  cpu time     36.2658: real time     36.5715
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     38.2385: real time     38.5565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4160176E-01  (-0.3707779E-01)
 number of electron      12.0000000 magnetization      -0.0000078
 augmentation part       -0.0016361 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -522.55314888
  -exchange      EXHF   =        26.65325067
  -V(xc)+E(xc)   XCENC  =       -66.85487098
  PAW double counting   =     78867.32898826   -78786.56955788
  entropy T*S    EENTRO =         0.01012236
  eigenvalues    EBANDS =       -34.97472322
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86952032 eV

  energy without entropy =      -10.87964268  energy(sigma->0) =      -10.87289444
  exchange ACFDT corr.  =         0.00345450  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6477
    SETDIJ:  cpu time      1.2381: real time      1.2438
    TRIAL :  cpu time     36.0210: real time     36.3232
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     38.0009: real time     38.3157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2733971E-01  (-0.2150750E-01)
 number of electron      12.0000000 magnetization      -0.0000067
 augmentation part       -0.0014421 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -524.50689987
  -exchange      EXHF   =        26.66936039
  -V(xc)+E(xc)   XCENC  =       -66.85036387
  PAW double counting   =     78777.28298491   -78696.52403997
  entropy T*S    EENTRO =         0.01032870
  eigenvalues    EBANDS =       -33.06857346
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89686003 eV

  energy without entropy =      -10.90718873  energy(sigma->0) =      -10.90030293
  exchange ACFDT corr.  =         0.00370691  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6474
    SETDIJ:  cpu time      1.2385: real time      1.2441
    TRIAL :  cpu time     35.9434: real time     36.2467
    CORREC:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0975: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     37.9229: real time     38.2390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1708595E-01  (-0.1383127E-01)
 number of electron      12.0000000 magnetization      -0.0000061
 augmentation part       -0.0012427 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -524.65962724
  -exchange      EXHF   =        26.67628598
  -V(xc)+E(xc)   XCENC  =       -66.84876385
  PAW double counting   =     78759.71185970   -78678.95297329
  entropy T*S    EENTRO =         0.01054475
  eigenvalues    EBANDS =       -32.94160546
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91394599 eV

  energy without entropy =      -10.92449074  energy(sigma->0) =      -10.91746090
  exchange ACFDT corr.  =         0.00389391  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6474
    SETDIJ:  cpu time      1.2376: real time      1.2434
    TRIAL :  cpu time     36.0515: real time     36.3562
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     38.0316: real time     38.3486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041248E-01  (-0.6287985E-02)
 number of electron      12.0000000 magnetization      -0.0000059
 augmentation part       -0.0010634 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.78458916
  -exchange      EXHF   =        26.67618525
  -V(xc)+E(xc)   XCENC  =       -66.84929579
  PAW double counting   =     78818.90647194   -78738.14734201
  entropy T*S    EENTRO =         0.01071590
  eigenvalues    EBANDS =       -33.82688293
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92435846 eV

  energy without entropy =      -10.93507437  energy(sigma->0) =      -10.92793043
  exchange ACFDT corr.  =         0.00406834  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6486
    SETDIJ:  cpu time      1.2357: real time      1.2413
    TRIAL :  cpu time     36.1164: real time     36.4172
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0978: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     38.0944: real time     38.4077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4468839E-02  (-0.3140099E-02)
 number of electron      12.0000000 magnetization      -0.0000061
 augmentation part       -0.0009129 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.10226025
  -exchange      EXHF   =        26.67491146
  -V(xc)+E(xc)   XCENC  =       -66.85002085
  PAW double counting   =     78940.16972667   -78859.41038914
  entropy T*S    EENTRO =         0.01082416
  eigenvalues    EBANDS =       -34.51206058
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92882730 eV

  energy without entropy =      -10.93965146  energy(sigma->0) =      -10.93243536
  exchange ACFDT corr.  =         0.00418901  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6414: real time      0.6471
    SETDIJ:  cpu time      1.2345: real time      1.2402
    TRIAL :  cpu time     36.1492: real time     36.4522
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     38.1255: real time     38.4411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2491295E-02  (-0.2178793E-02)
 number of electron      12.0000000 magnetization      -0.0000064
 augmentation part       -0.0007855 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.07613373
  -exchange      EXHF   =        26.67533428
  -V(xc)+E(xc)   XCENC  =       -66.85006314
  PAW double counting   =     79103.35269151   -79022.59336002
  entropy T*S    EENTRO =         0.01088812
  eigenvalues    EBANDS =       -34.54116114
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93131860 eV

  energy without entropy =      -10.94220671  energy(sigma->0) =      -10.93494797
  exchange ACFDT corr.  =         0.00427788  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6476
    SETDIJ:  cpu time      1.2338: real time      1.2398
    TRIAL :  cpu time     36.1138: real time     36.4193
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0979: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     38.0894: real time     38.4083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1696226E-02  (-0.1175176E-02)
 number of electron      12.0000000 magnetization      -0.0000067
 augmentation part       -0.0006725 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.39622847
  -exchange      EXHF   =        26.67673353
  -V(xc)+E(xc)   XCENC  =       -66.84972096
  PAW double counting   =     79288.95837311   -79208.19919676
  entropy T*S    EENTRO =         0.01093596
  eigenvalues    EBANDS =       -34.22441287
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93301482 eV

  energy without entropy =      -10.94395078  energy(sigma->0) =      -10.93666014
  exchange ACFDT corr.  =         0.00432228  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6475
    SETDIJ:  cpu time      1.2326: real time      1.2384
    TRIAL :  cpu time     36.0112: real time     36.3119
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0974: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     37.9850: real time     38.2981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9058062E-03  (-0.6749861E-03)
 number of electron      12.0000000 magnetization      -0.0000068
 augmentation part       -0.0005697 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.63356599
  -exchange      EXHF   =        26.67778529
  -V(xc)+E(xc)   XCENC  =       -66.84946817
  PAW double counting   =     79479.71590087   -79398.95682755
  entropy T*S    EENTRO =         0.01098287
  eigenvalues    EBANDS =       -33.98923051
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93392063 eV

  energy without entropy =      -10.94490350  energy(sigma->0) =      -10.93758159
  exchange ACFDT corr.  =         0.00435512  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6416: real time      0.6473
    SETDIJ:  cpu time      1.2370: real time      1.2426
    TRIAL :  cpu time     36.0923: real time     36.3929
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0978: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     38.0705: real time     38.3836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5548142E-03  (-0.4203169E-03)
 number of electron      12.0000000 magnetization      -0.0000067
 augmentation part       -0.0004777 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.63774288
  -exchange      EXHF   =        26.67801168
  -V(xc)+E(xc)   XCENC  =       -66.84947501
  PAW double counting   =     79662.76289752   -79582.00398818
  entropy T*S    EENTRO =         0.01102751
  eigenvalues    EBANDS =       -33.98571093
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93447544 eV

  energy without entropy =      -10.94550296  energy(sigma->0) =      -10.93815128
  exchange ACFDT corr.  =         0.00439003  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6480
    SETDIJ:  cpu time      1.2367: real time      1.2424
    TRIAL :  cpu time     35.9571: real time     36.2571
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     37.9366: real time     38.2491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3290127E-03  (-0.1954764E-03)
 number of electron      12.0000000 magnetization      -0.0000065
 augmentation part       -0.0003996 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.51680730
  -exchange      EXHF   =        26.67774424
  -V(xc)+E(xc)   XCENC  =       -66.84962234
  PAW double counting   =     79830.05028131   -79749.29142303
  entropy T*S    EENTRO =         0.01106279
  eigenvalues    EBANDS =       -34.10655432
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93480446 eV

  energy without entropy =      -10.94586724  energy(sigma->0) =      -10.93849205
  exchange ACFDT corr.  =         0.00442455  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2349: real time      1.2408
    TRIAL :  cpu time     36.1313: real time     36.4341
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     38.1088: real time     38.4242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1476106E-03  (-0.9499543E-04)
 number of electron      12.0000000 magnetization      -0.0000063
 augmentation part       -0.0003358 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.43433774
  -exchange      EXHF   =        26.67761601
  -V(xc)+E(xc)   XCENC  =       -66.84970171
  PAW double counting   =     79977.97063239   -79897.21184315
  entropy T*S    EENTRO =         0.01108618
  eigenvalues    EBANDS =       -34.18893013
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93495207 eV

  energy without entropy =      -10.94603825  energy(sigma->0) =      -10.93864746
  exchange ACFDT corr.  =         0.00445145  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6414: real time      0.6472
    SETDIJ:  cpu time      1.2362: real time      1.2419
    TRIAL :  cpu time     36.2223: real time     36.5226
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     38.1997: real time     38.5127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7550557E-04  (-0.5536601E-04)
 number of electron      12.0000000 magnetization      -0.0000059
 augmentation part       -0.0002841 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.44375650
  -exchange      EXHF   =        26.67783829
  -V(xc)+E(xc)   XCENC  =       -66.84965546
  PAW double counting   =     80106.80016401   -80026.04139106
  entropy T*S    EENTRO =         0.01110145
  eigenvalues    EBANDS =       -34.17986250
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93502757 eV

  energy without entropy =      -10.94612902  energy(sigma->0) =      -10.93872805
  exchange ACFDT corr.  =         0.00446833  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6474
    SETDIJ:  cpu time      1.2342: real time      1.2398
    TRIAL :  cpu time     36.1415: real time     36.4445
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     38.1169: real time     38.4324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4317482E-04  (-0.2852899E-04)
 number of electron      12.0000000 magnetization      -0.0000055
 augmentation part       -0.0002426 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.49468015
  -exchange      EXHF   =        26.67817836
  -V(xc)+E(xc)   XCENC  =       -66.84956765
  PAW double counting   =     80217.90523235   -80137.14650489
  entropy T*S    EENTRO =         0.01111371
  eigenvalues    EBANDS =       -34.12937969
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93507075 eV

  energy without entropy =      -10.94618446  energy(sigma->0) =      -10.93877532
  exchange ACFDT corr.  =         0.00447864  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6416: real time      0.6472
    SETDIJ:  cpu time      1.2337: real time      1.2394
    TRIAL :  cpu time     36.2115: real time     36.5149
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     38.1868: real time     38.5026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2250604E-04  (-0.1752268E-04)
 number of electron      12.0000000 magnetization      -0.0000050
 augmentation part       -0.0002100 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.52820016
  -exchange      EXHF   =        26.67840964
  -V(xc)+E(xc)   XCENC  =       -66.84951730
  PAW double counting   =     80312.10459727   -80231.34585444
  entropy T*S    EENTRO =         0.01112531
  eigenvalues    EBANDS =       -34.09619145
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93509325 eV

  energy without entropy =      -10.94621857  energy(sigma->0) =      -10.93880169
  exchange ACFDT corr.  =         0.00448693  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6470
    SETDIJ:  cpu time      1.2352: real time      1.2411
    TRIAL :  cpu time     36.0322: real time     36.3319
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     38.0085: real time     38.3208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1493450E-04  (-0.1242382E-04)
 number of electron      12.0000000 magnetization      -0.0000046
 augmentation part       -0.0001852 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.52653244
  -exchange      EXHF   =        26.67846865
  -V(xc)+E(xc)   XCENC  =       -66.84952606
  PAW double counting   =     80389.41108988   -80308.65238216
  entropy T*S    EENTRO =         0.01113572
  eigenvalues    EBANDS =       -34.09790084
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93510819 eV

  energy without entropy =      -10.94624391  energy(sigma->0) =      -10.93882009
  exchange ACFDT corr.  =         0.00449517  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6413: real time      0.6470
    SETDIJ:  cpu time      1.2332: real time      1.2389
    TRIAL :  cpu time     36.2009: real time     36.5010
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     38.1757: real time     38.4883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1042632E-04  (-0.7712358E-05)
 number of electron      12.0000000 magnetization      -0.0000041
 augmentation part       -0.0001659 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.50797640
  -exchange      EXHF   =        26.67843696
  -V(xc)+E(xc)   XCENC  =       -66.84956532
  PAW double counting   =     80451.35729423   -80370.59859273
  entropy T*S    EENTRO =         0.01114387
  eigenvalues    EBANDS =       -34.11640055
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93511861 eV

  energy without entropy =      -10.94626248  energy(sigma->0) =      -10.93883324
  exchange ACFDT corr.  =         0.00450276  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6471
    SETDIJ:  cpu time      1.2342: real time      1.2398
    TRIAL :  cpu time     36.2113: real time     36.5174
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     35.5244: real time     35.8308
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     73.7111: real time     74.3359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6542876E-05  (-0.5194875E-05)
 number of electron      12.0000000 magnetization      -0.0000037
 augmentation part       -0.0001507 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.18111632
  -Hartree energ DENC   =      -523.49637429
  -exchange      EXHF   =        26.67847194
  -V(xc)+E(xc)   XCENC  =       -66.84959493
  PAW double counting   =     80501.47311548   -80420.71444897
  entropy T*S    EENTRO =         0.01114973
  eigenvalues    EBANDS =       -34.12794340
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93512516 eV

  energy without entropy =      -10.94627488  energy(sigma->0) =      -10.93884173
  exchange ACFDT corr.  =         0.00450866  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.2138


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3813       2 -70.2325       3 -70.2422       4 -70.3900
 
 
 
 E-fermi :   2.7373     XC(G=0):  -4.7720     alpha+bet : -8.1680

 Fermi energy:         2.7373288396

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3558      1.00000
      2      -9.9066      1.00000
      3      -7.9669      1.00000
      4      -5.0377      1.00000
      5      -1.8063      1.00000
      6       2.3850      1.01563
      7       4.5062     -0.00000
      8       6.5474     -0.00000
      9       6.6836     -0.00000
     10      10.7195      0.00000
     11      10.9669      0.00000
     12      15.5242      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7459      1.00000
      2      -9.2941      1.00000
      3      -7.3529      1.00000
      4      -4.4137      1.00000
      5      -1.2060      1.00000
      6       2.9353     -0.02333
      7       5.0149     -0.00000
      8       7.0356     -0.00000
      9       7.1630     -0.00000
     10      10.0136      0.00000
     11      11.0014      0.00000
     12      11.2170      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7459      1.00000
      2      -9.2941      1.00000
      3      -7.3529      1.00000
      4      -4.4137      1.00000
      5      -1.2060      1.00000
      6       2.9353     -0.02333
      7       5.0149     -0.00000
      8       7.0356     -0.00000
      9       7.1630     -0.00000
     10      10.0136      0.00000
     11      11.0014      0.00000
     12      11.2168      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7459      1.00000
      2      -9.2941      1.00000
      3      -7.3529      1.00000
      4      -4.4137      1.00000
      5      -1.2060      1.00000
      6       2.9353     -0.02332
      7       5.0149     -0.00000
      8       7.0356     -0.00000
      9       7.1630     -0.00000
     10      10.0136      0.00000
     11      11.0014      0.00000
     12      11.2169      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9145      1.00000
      2      -7.4524      1.00000
      3      -5.5065      1.00000
      4      -2.5444      1.00000
      5       0.5691      1.00000
      6       3.6619     -0.00000
      7       4.7602     -0.00000
      8       5.5262     -0.00000
      9       6.5509     -0.00000
     10       7.1667     -0.00000
     11       8.5586      0.00000
     12       8.7926      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9145      1.00000
      2      -7.4524      1.00000
      3      -5.5065      1.00000
      4      -2.5444      1.00000
      5       0.5691      1.00000
      6       3.6619     -0.00000
      7       4.7602     -0.00000
      8       5.5262     -0.00000
      9       6.5509     -0.00000
     10       7.1667     -0.00000
     11       8.5586      0.00000
     12       8.7927      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9145      1.00000
      2      -7.4524      1.00000
      3      -5.5065      1.00000
      4      -2.5444      1.00000
      5       0.5691      1.00000
      6       3.6619     -0.00000
      7       4.7602     -0.00000
      8       5.5262     -0.00000
      9       6.5510     -0.00000
     10       7.1667     -0.00000
     11       8.5586      0.00000
     12       8.7927      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8511      1.00000
      2      -4.3719      1.00000
      3      -2.4612      1.00000
      4      -1.5837      1.00000
      5      -0.2328      1.00000
      6       0.8192      1.00000
      7       2.0929      1.00003
      8       3.7159     -0.00000
      9       4.8655     -0.00000
     10       7.2490     -0.00000
     11       7.6341     -0.00000
     12       9.8449      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8511      1.00000
      2      -4.3719      1.00000
      3      -2.4612      1.00000
      4      -1.5837      1.00000
      5      -0.2328      1.00000
      6       0.8192      1.00000
      7       2.0929      1.00003
      8       3.7159     -0.00000
      9       4.8655     -0.00000
     10       7.2490     -0.00000
     11       7.6341     -0.00000
     12       9.8449      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8511      1.00000
      2      -4.3719      1.00000
      3      -2.4612      1.00000
      4      -1.5837      1.00000
      5      -0.2328      1.00000
      6       0.8191      1.00000
      7       2.0929      1.00003
      8       3.7159     -0.00000
      9       4.8655     -0.00000
     10       7.2490     -0.00000
     11       7.6341     -0.00000
     12       9.8449      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5255      1.00000
      2      -8.0674      1.00000
      3      -6.1226      1.00000
      4      -3.1666      1.00000
      5      -0.0120      1.00000
      6       3.9451     -0.00000
      7       5.9454     -0.00000
      8       7.2087     -0.00000
      9       7.2361     -0.00000
     10       8.3079      0.00000
     11       8.4174      0.00000
     12       8.6696      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.5255      1.00000
      2      -8.0674      1.00000
      3      -6.1226      1.00000
      4      -3.1666      1.00000
      5      -0.0120      1.00000
      6       3.9451     -0.00000
      7       5.9454     -0.00000
      8       7.2087     -0.00000
      9       7.2361     -0.00000
     10       8.3079      0.00000
     11       8.4174      0.00000
     12       8.6696      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5255      1.00000
      2      -8.0674      1.00000
      3      -6.1226      1.00000
      4      -3.1666      1.00000
      5      -0.0120      1.00000
      6       3.9451     -0.00000
      7       5.9454     -0.00000
      8       7.2087     -0.00000
      9       7.2361     -0.00000
     10       8.3079      0.00000
     11       8.4174      0.00000
     12       8.6696      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.0797      1.00000
      2      -5.6070      1.00000
      3      -3.6604      1.00000
      4      -0.7358      1.00000
      5       1.3647      1.00000
      6       2.3732      1.01369
      7       3.2512     -0.00085
      8       4.8610     -0.00000
      9       5.3350     -0.00000
     10       6.4171     -0.00000
     11       7.0158     -0.00000
     12       7.8853     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.0797      1.00000
      2      -5.6070      1.00000
      3      -3.6604      1.00000
      4      -0.7358      1.00000
      5       1.3647      1.00000
      6       2.3732      1.01369
      7       3.2512     -0.00085
      8       4.8610     -0.00000
      9       5.3350     -0.00000
     10       6.4171     -0.00000
     11       7.0158     -0.00000
     12       7.8853     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.0797      1.00000
      2      -5.6070      1.00000
      3      -3.6604      1.00000
      4      -0.7358      1.00000
      5       1.3647      1.00000
      6       2.3732      1.01369
      7       3.2512     -0.00085
      8       4.8610     -0.00000
      9       5.3350     -0.00000
     10       6.4171     -0.00000
     11       7.0158     -0.00000
     12       7.8853     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.0797      1.00000
      2      -5.6070      1.00000
      3      -3.6604      1.00000
      4      -0.7358      1.00000
      5       1.3647      1.00000
      6       2.3732      1.01369
      7       3.2512     -0.00085
      8       4.8610     -0.00000
      9       5.3350     -0.00000
     10       6.4171     -0.00000
     11       7.0158     -0.00000
     12       7.8853     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.0797      1.00000
      2      -5.6070      1.00000
      3      -3.6604      1.00000
      4      -0.7358      1.00000
      5       1.3647      1.00000
      6       2.3732      1.01369
      7       3.2512     -0.00085
      8       4.8610     -0.00000
      9       5.3350     -0.00000
     10       6.4171     -0.00000
     11       7.0158     -0.00000
     12       7.8853     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.0797      1.00000
      2      -5.6070      1.00000
      3      -3.6604      1.00000
      4      -0.7358      1.00000
      5       1.3647      1.00000
      6       2.3732      1.01369
      7       3.2512     -0.00085
      8       4.8610     -0.00000
      9       5.3350     -0.00000
     10       6.4171     -0.00000
     11       7.0158     -0.00000
     12       7.8853     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.4111      1.00000
      2      -3.3878      1.00000
      3      -1.9650      1.00000
      4      -1.9417      1.00000
      5      -0.3401      1.00000
      6       0.5247      1.00000
      7       2.9439     -0.02803
      8       3.2316     -0.00133
      9       4.9233     -0.00000
     10       5.9720     -0.00000
     11       5.9798     -0.00000
     12       6.8069     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4111      1.00000
      2      -3.3878      1.00000
      3      -1.9650      1.00000
      4      -1.9417      1.00000
      5      -0.3401      1.00000
      6       0.5247      1.00000
      7       2.9439     -0.02803
      8       3.2316     -0.00133
      9       4.9233     -0.00000
     10       5.9720     -0.00000
     11       5.9798     -0.00000
     12       6.8069     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4111      1.00000
      2      -3.3878      1.00000
      3      -1.9650      1.00000
      4      -1.9417      1.00000
      5      -0.3401      1.00000
      6       0.5247      1.00000
      7       2.9439     -0.02800
      8       3.2316     -0.00133
      9       4.9233     -0.00000
     10       5.9720     -0.00000
     11       5.9798     -0.00000
     12       6.8069     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.0143      1.00000
      2      -2.5466      1.00000
      3      -0.6766      1.00000
      4       0.2127      1.00000
      5       0.2165      1.00000
      6       1.3791      1.00000
      7       1.7320      1.00000
      8       2.5384      1.02434
      9       3.7808     -0.00000
     10       4.3289     -0.00000
     11       5.4973     -0.00000
     12       6.6199     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.0143      1.00000
      2      -2.5466      1.00000
      3      -0.6766      1.00000
      4       0.2127      1.00000
      5       0.2165      1.00000
      6       1.3791      1.00000
      7       1.7320      1.00000
      8       2.5384      1.02436
      9       3.7808     -0.00000
     10       4.3289     -0.00000
     11       5.4973     -0.00000
     12       6.5809     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.0143      1.00000
      2      -2.5466      1.00000
      3      -0.6766      1.00000
      4       0.2127      1.00000
      5       0.2165      1.00000
      6       1.3791      1.00000
      7       1.7320      1.00000
      8       2.5384      1.02436
      9       3.7808     -0.00000
     10       4.3289     -0.00000
     11       5.4973     -0.00000
     12       6.5809     -0.00000
 Fermi energy:         2.7373288396

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3558      1.00000
      2      -9.9066      1.00000
      3      -7.9669      1.00000
      4      -5.0377      1.00000
      5      -1.8063      1.00000
      6       2.3849      1.01563
      7       4.5062     -0.00000
      8       6.5474     -0.00000
      9       6.6836     -0.00000
     10      10.7195      0.00000
     11      10.9669      0.00000
     12      15.5321      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7459      1.00000
      2      -9.2941      1.00000
      3      -7.3529      1.00000
      4      -4.4137      1.00000
      5      -1.2060      1.00000
      6       2.9353     -0.02331
      7       5.0149     -0.00000
      8       7.0356     -0.00000
      9       7.1630     -0.00000
     10      10.0136      0.00000
     11      11.0014      0.00000
     12      11.2170      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7459      1.00000
      2      -9.2941      1.00000
      3      -7.3529      1.00000
      4      -4.4137      1.00000
      5      -1.2060      1.00000
      6       2.9353     -0.02331
      7       5.0149     -0.00000
      8       7.0356     -0.00000
      9       7.1630     -0.00000
     10      10.0136      0.00000
     11      11.0014      0.00000
     12      11.2171      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7459      1.00000
      2      -9.2941      1.00000
      3      -7.3529      1.00000
      4      -4.4137      1.00000
      5      -1.2060      1.00000
      6       2.9353     -0.02331
      7       5.0149     -0.00000
      8       7.0356     -0.00000
      9       7.1630     -0.00000
     10      10.0136      0.00000
     11      11.0014      0.00000
     12      11.2169      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9145      1.00000
      2      -7.4524      1.00000
      3      -5.5065      1.00000
      4      -2.5444      1.00000
      5       0.5691      1.00000
      6       3.6619     -0.00000
      7       4.7602     -0.00000
      8       5.5262     -0.00000
      9       6.5509     -0.00000
     10       7.1667     -0.00000
     11       8.5586      0.00000
     12       8.7926      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9145      1.00000
      2      -7.4524      1.00000
      3      -5.5065      1.00000
      4      -2.5444      1.00000
      5       0.5691      1.00000
      6       3.6619     -0.00000
      7       4.7602     -0.00000
      8       5.5262     -0.00000
      9       6.5509     -0.00000
     10       7.1667     -0.00000
     11       8.5586      0.00000
     12       8.7926      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9145      1.00000
      2      -7.4524      1.00000
      3      -5.5065      1.00000
      4      -2.5444      1.00000
      5       0.5691      1.00000
      6       3.6619     -0.00000
      7       4.7602     -0.00000
      8       5.5262     -0.00000
      9       6.5509     -0.00000
     10       7.1667     -0.00000
     11       8.5586      0.00000
     12       8.7926      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8511      1.00000
      2      -4.3719      1.00000
      3      -2.4612      1.00000
      4      -1.5837      1.00000
      5      -0.2328      1.00000
      6       0.8191      1.00000
      7       2.0929      1.00003
      8       3.7159     -0.00000
      9       4.8655     -0.00000
     10       7.2490     -0.00000
     11       7.6341     -0.00000
     12       9.8442      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8511      1.00000
      2      -4.3719      1.00000
      3      -2.4612      1.00000
      4      -1.5837      1.00000
      5      -0.2328      1.00000
      6       0.8191      1.00000
      7       2.0929      1.00003
      8       3.7159     -0.00000
      9       4.8655     -0.00000
     10       7.2490     -0.00000
     11       7.6341     -0.00000
     12       9.8448      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8511      1.00000
      2      -4.3719      1.00000
      3      -2.4612      1.00000
      4      -1.5837      1.00000
      5      -0.2328      1.00000
      6       0.8192      1.00000
      7       2.0929      1.00003
      8       3.7159     -0.00000
      9       4.8655     -0.00000
     10       7.2490     -0.00000
     11       7.6341     -0.00000
     12       9.8443      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5255      1.00000
      2      -8.0674      1.00000
      3      -6.1226      1.00000
      4      -3.1666      1.00000
      5      -0.0120      1.00000
      6       3.9451     -0.00000
      7       5.9454     -0.00000
      8       7.2088     -0.00000
      9       7.2361     -0.00000
     10       8.3103      0.00000
     11       8.4131      0.00000
     12       8.6694      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.5255      1.00000
      2      -8.0674      1.00000
      3      -6.1226      1.00000
      4      -3.1666      1.00000
      5      -0.0120      1.00000
      6       3.9451     -0.00000
      7       5.9454     -0.00000
      8       7.2087     -0.00000
      9       7.2361     -0.00000
     10       8.3080      0.00000
     11       8.4144      0.00000
     12       8.6704      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5255      1.00000
      2      -8.0674      1.00000
      3      -6.1226      1.00000
      4      -3.1666      1.00000
      5      -0.0120      1.00000
      6       3.9451     -0.00000
      7       5.9454     -0.00000
      8       7.2087     -0.00000
      9       7.2362     -0.00000
     10       8.3124      0.00000
     11       8.4123      0.00000
     12       8.6645      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.0797      1.00000
      2      -5.6070      1.00000
      3      -3.6604      1.00000
      4      -0.7358      1.00000
      5       1.3647      1.00000
      6       2.3732      1.01369
      7       3.2512     -0.00085
      8       4.8610     -0.00000
      9       5.3350     -0.00000
     10       6.4171     -0.00000
     11       7.0158     -0.00000
     12       7.8853     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.0797      1.00000
      2      -5.6070      1.00000
      3      -3.6604      1.00000
      4      -0.7358      1.00000
      5       1.3647      1.00000
      6       2.3732      1.01369
      7       3.2512     -0.00085
      8       4.8610     -0.00000
      9       5.3350     -0.00000
     10       6.4171     -0.00000
     11       7.0158     -0.00000
     12       7.8853     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.0797      1.00000
      2      -5.6070      1.00000
      3      -3.6604      1.00000
      4      -0.7358      1.00000
      5       1.3647      1.00000
      6       2.3732      1.01369
      7       3.2512     -0.00085
      8       4.8610     -0.00000
      9       5.3350     -0.00000
     10       6.4171     -0.00000
     11       7.0158     -0.00000
     12       7.8853     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.0797      1.00000
      2      -5.6070      1.00000
      3      -3.6604      1.00000
      4      -0.7358      1.00000
      5       1.3647      1.00000
      6       2.3732      1.01369
      7       3.2512     -0.00085
      8       4.8610     -0.00000
      9       5.3350     -0.00000
     10       6.4171     -0.00000
     11       7.0158     -0.00000
     12       7.8853     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.0797      1.00000
      2      -5.6070      1.00000
      3      -3.6604      1.00000
      4      -0.7358      1.00000
      5       1.3647      1.00000
      6       2.3732      1.01369
      7       3.2512     -0.00085
      8       4.8610     -0.00000
      9       5.3350     -0.00000
     10       6.4171     -0.00000
     11       7.0158     -0.00000
     12       7.8853     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.0797      1.00000
      2      -5.6070      1.00000
      3      -3.6604      1.00000
      4      -0.7358      1.00000
      5       1.3647      1.00000
      6       2.3732      1.01369
      7       3.2512     -0.00085
      8       4.8610     -0.00000
      9       5.3350     -0.00000
     10       6.4171     -0.00000
     11       7.0158     -0.00000
     12       7.8853     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.4111      1.00000
      2      -3.3878      1.00000
      3      -1.9650      1.00000
      4      -1.9417      1.00000
      5      -0.3401      1.00000
      6       0.5247      1.00000
      7       2.9439     -0.02800
      8       3.2316     -0.00133
      9       4.9233     -0.00000
     10       5.9720     -0.00000
     11       5.9798     -0.00000
     12       6.8069     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4111      1.00000
      2      -3.3878      1.00000
      3      -1.9650      1.00000
      4      -1.9417      1.00000
      5      -0.3401      1.00000
      6       0.5247      1.00000
      7       2.9439     -0.02800
      8       3.2316     -0.00133
      9       4.9233     -0.00000
     10       5.9720     -0.00000
     11       5.9798     -0.00000
     12       6.8069     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4111      1.00000
      2      -3.3878      1.00000
      3      -1.9650      1.00000
      4      -1.9417      1.00000
      5      -0.3401      1.00000
      6       0.5247      1.00000
      7       2.9439     -0.02801
      8       3.2316     -0.00133
      9       4.9233     -0.00000
     10       5.9720     -0.00000
     11       5.9798     -0.00000
     12       6.8069     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.0143      1.00000
      2      -2.5466      1.00000
      3      -0.6766      1.00000
      4       0.2127      1.00000
      5       0.2165      1.00000
      6       1.3791      1.00000
      7       1.7320      1.00000
      8       2.5384      1.02436
      9       3.7808     -0.00000
     10       4.3289     -0.00000
     11       5.4973     -0.00000
     12       6.5809     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.0143      1.00000
      2      -2.5466      1.00000
      3      -0.6766      1.00000
      4       0.2127      1.00000
      5       0.2165      1.00000
      6       1.3791      1.00000
      7       1.7320      1.00000
      8       2.5384      1.02434
      9       3.7808     -0.00000
     10       4.3289     -0.00000
     11       5.4973     -0.00000
     12       6.5808     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.0143      1.00000
      2      -2.5466      1.00000
      3      -0.6766      1.00000
      4       0.2127      1.00000
      5       0.2165      1.00000
      6       1.3791      1.00000
      7       1.7320      1.00000
      8       2.5384      1.02434
      9       3.7808     -0.00000
     10       4.3289     -0.00000
     11       5.4973     -0.00000
     12       6.5808     -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
  8.082  13.798   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.798  23.549   0.000  -0.005  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.879   0.000   0.000   5.467   0.000   0.000
 -0.003  -0.005   0.000   1.880  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.771   0.000   0.000
 -0.008  -0.013   0.000   5.470  -0.000   0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.771
 pseudopotential strength for first ion, spin component:           2
  8.082  13.798  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.798  23.549  -0.000  -0.005   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.467   0.000   0.000
 -0.003  -0.005   0.000   1.880  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.771   0.000   0.000
 -0.008  -0.013   0.000   5.470  -0.000   0.000  15.779  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.771
 total augmentation occupancy for first ion, spin component:           1
115.709 -61.803  -0.000  -0.204  -0.000   0.000  -0.006   0.000
-61.803  33.011   0.000   0.100   0.000  -0.000   0.005  -0.000
 -0.000   0.000   2.128  -0.000  -0.000  -0.330   0.000   0.000
 -0.204   0.100  -0.000   1.626   0.000   0.000  -0.250  -0.000
 -0.000   0.000  -0.000   0.000   2.128   0.000  -0.000  -0.330
  0.000  -0.000  -0.330   0.000   0.000   0.051  -0.000  -0.000
 -0.006   0.005   0.000  -0.250  -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
 -0.001   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
 -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   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     26.3033: real time     26.4983
    FORNL :  cpu time      0.3123: real time      0.3173
    FORCOR:  cpu time      1.8712: real time      1.8824
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.956E-06 0.252E-04 0.158E+03   0.410E-13 0.247E-13 -.157E+03   -.103E-05 -.302E-04 -.109E+01
   -.147E-05 0.150E-04 0.533E+02   -.149E-12 -.877E-13 -.536E+02   0.172E-05 -.171E-04 0.480E+00
   -.454E-05 0.628E-06 -.538E+02   0.153E-12 0.922E-13 0.542E+02   0.574E-05 -.261E-05 -.357E+00
   -.239E-04 0.723E-04 -.157E+03   -.440E-13 -.243E-13 0.156E+03   0.257E-04 -.746E-04 0.994E+00
 -----------------------------------------------------------------------------------------------
   -.308E-04 0.119E-03 -.231E-01   0.721E-15 0.484E-14 0.000E+00   0.322E-04 -.124E-03 0.276E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000002      0.195657
      1.42873      0.82488      2.33311        -0.000001      0.000000      0.103595
      2.85746      1.64976      4.58565         0.000001      0.000001     -0.049749
      0.00000      0.00000      6.93951         0.000000      0.000001     -0.249503
 -----------------------------------------------------------------------------------
    total drift:                                0.000003     -0.000010      0.005699


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.93512516 eV

  energy  without entropy=      -10.94627488  energy(sigma->0) =      -10.93884173
 
 d Force = 0.2291082E-01[ 0.154E-01, 0.304E-01]  d Energy = 0.2352836E-01-0.618E-03
 d Force =-0.1099919E+02[-0.111E+02,-0.109E+02]  d Ewald  =-0.1099932E+02 0.128E-03


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


    POTLOK:  cpu time      1.8731: real time      1.8846


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.312E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.9450
 eigenvalue spectrum of G is  4.9450


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


    WAVPRE:  cpu time      0.0054: real time      0.0485
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0190: real time      0.0192
    POTLOK:  cpu time      1.8720: real time      1.8837
    EDDIAG:  cpu time     35.6580: real time     35.9640
    CHARGE:  cpu time      0.0979: real time      0.0990
 writing wavefunctions
     LOOP+:  cpu time    789.3628: real time    796.0769


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


    POTLOK:  cpu time      0.6416: real time      0.6471
    SETDIJ:  cpu time      1.2353: real time      1.2414
    TRIAL :  cpu time     36.1656: real time     36.4759
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     38.1447: real time     38.4687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3736677E-02  (-0.4988632E-02)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0001445 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -525.64341980
  -exchange      EXHF   =        26.69259390
  -V(xc)+E(xc)   XCENC  =       -66.84533210
  PAW double counting   =     80483.77092874   -80403.01375318
  entropy T*S    EENTRO =         0.01087413
  eigenvalues    EBANDS =       -35.52895187
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93138194 eV

  energy without entropy =      -10.94225606  energy(sigma->0) =      -10.93500664
  exchange ACFDT corr.  =         0.00428244  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6420: real time      0.6474
    SETDIJ:  cpu time      1.2355: real time      1.2413
    TRIAL :  cpu time     36.3327: real time     36.6421
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0984: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     38.3102: real time     38.6323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3743336E-02  (-0.2958648E-02)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0001318 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -526.51452359
  -exchange      EXHF   =        26.69912039
  -V(xc)+E(xc)   XCENC  =       -66.84325103
  PAW double counting   =     80489.86401244   -80409.10707253
  entropy T*S    EENTRO =         0.01086597
  eigenvalues    EBANDS =       -34.66993523
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93512527 eV

  energy without entropy =      -10.94599124  energy(sigma->0) =      -10.93874726
  exchange ACFDT corr.  =         0.00425295  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6471
    SETDIJ:  cpu time      1.2364: real time      1.2423
    TRIAL :  cpu time     36.2474: real time     36.5544
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     38.2258: real time     38.5452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2059872E-02  (-0.1525853E-02)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0001059 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -527.20235071
  -exchange      EXHF   =        26.70512844
  -V(xc)+E(xc)   XCENC  =       -66.84134948
  PAW double counting   =     80503.40382798   -80422.64715856
  entropy T*S    EENTRO =         0.01089261
  eigenvalues    EBANDS =       -33.99179895
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93718514 eV

  energy without entropy =      -10.94807775  energy(sigma->0) =      -10.94081601
  exchange ACFDT corr.  =         0.00424426  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6475
    SETDIJ:  cpu time      1.2349: real time      1.2407
    TRIAL :  cpu time     36.2387: real time     36.5458
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     38.2154: real time     38.5352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1158830E-02  (-0.9796114E-03)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0000742 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -527.32963068
  -exchange      EXHF   =        26.70773843
  -V(xc)+E(xc)   XCENC  =       -66.84057716
  PAW double counting   =     80519.28455397   -80438.52785367
  entropy T*S    EENTRO =         0.01093527
  eigenvalues    EBANDS =       -33.86911763
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93834397 eV

  energy without entropy =      -10.94927925  energy(sigma->0) =      -10.94198907
  exchange ACFDT corr.  =         0.00427169  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2332: real time      1.2389
    TRIAL :  cpu time     36.1562: real time     36.4584
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     38.1323: real time     38.4471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7480694E-03  (-0.5389791E-03)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0000448 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -527.09764390
  -exchange      EXHF   =        26.70758801
  -V(xc)+E(xc)   XCENC  =       -66.84071252
  PAW double counting   =     80535.33557189   -80454.57870893
  entropy T*S    EENTRO =         0.01096847
  eigenvalues    EBANDS =       -34.10177203
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93909204 eV

  energy without entropy =      -10.95006052  energy(sigma->0) =      -10.94274820
  exchange ACFDT corr.  =         0.00429324  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6472
    SETDIJ:  cpu time      1.2352: real time      1.2408
    TRIAL :  cpu time     36.0809: real time     36.3884
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0979: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     38.0572: real time     38.3772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3941421E-03  (-0.2814816E-03)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0000227 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -526.86693676
  -exchange      EXHF   =        26.70665012
  -V(xc)+E(xc)   XCENC  =       -66.84108322
  PAW double counting   =     80552.02724506   -80471.27026998
  entropy T*S    EENTRO =         0.01098220
  eigenvalues    EBANDS =       -34.33171004
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93948619 eV

  energy without entropy =      -10.95046838  energy(sigma->0) =      -10.94314692
  exchange ACFDT corr.  =         0.00432948  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6414: real time      0.6471
    SETDIJ:  cpu time      1.2353: real time      1.2410
    TRIAL :  cpu time     36.0165: real time     36.3224
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0979: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.9931: real time     38.3118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2227594E-03  (-0.1958646E-03)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.0000071 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -526.81309408
  -exchange      EXHF   =        26.70617226
  -V(xc)+E(xc)   XCENC  =       -66.84126968
  PAW double counting   =     80568.52901493   -80487.77199119
  entropy T*S    EENTRO =         0.01098378
  eigenvalues    EBANDS =       -34.38517354
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93970894 eV

  energy without entropy =      -10.95069272  energy(sigma->0) =      -10.94337020
  exchange ACFDT corr.  =         0.00434214  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6469
    SETDIJ:  cpu time      1.2366: real time      1.2425
    TRIAL :  cpu time     36.1860: real time     36.4934
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     38.1637: real time     38.4836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1552748E-03  (-0.1109083E-03)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part        0.0000051 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -526.87800338
  -exchange      EXHF   =        26.70621372
  -V(xc)+E(xc)   XCENC  =       -66.84126599
  PAW double counting   =     80584.55833927   -80503.80125826
  entropy T*S    EENTRO =         0.01098432
  eigenvalues    EBANDS =       -34.32052352
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93986422 eV

  energy without entropy =      -10.95084854  energy(sigma->0) =      -10.94352566
  exchange ACFDT corr.  =         0.00434492  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6412: real time      0.6470
    SETDIJ:  cpu time      1.2344: real time      1.2400
    TRIAL :  cpu time     36.1197: real time     36.4283
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     38.0952: real time     38.4164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8734461E-04  (-0.6872521E-04)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part        0.0000157 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -526.94324208
  -exchange      EXHF   =        26.70641641
  -V(xc)+E(xc)   XCENC  =       -66.84120609
  PAW double counting   =     80600.92354414   -80520.16644016
  entropy T*S    EENTRO =         0.01098879
  eigenvalues    EBANDS =       -34.25565824
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93995156 eV

  energy without entropy =      -10.95094035  energy(sigma->0) =      -10.94361449
  exchange ACFDT corr.  =         0.00434688  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6418: real time      0.6475
    SETDIJ:  cpu time      1.2325: real time      1.2381
    TRIAL :  cpu time     36.1376: real time     36.4466
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     38.1116: real time     38.4332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5905898E-04  (-0.4893838E-04)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part        0.0000258 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -526.95503020
  -exchange      EXHF   =        26.70653902
  -V(xc)+E(xc)   XCENC  =       -66.84117857
  PAW double counting   =     80617.20490471   -80536.44783363
  entropy T*S    EENTRO =         0.01099566
  eigenvalues    EBANDS =       -34.24405090
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94001062 eV

  energy without entropy =      -10.95100629  energy(sigma->0) =      -10.94367584
  exchange ACFDT corr.  =         0.00435200  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6473
    SETDIJ:  cpu time      1.2358: real time      1.2414
    TRIAL :  cpu time     36.0936: real time     36.4020
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     38.0705: real time     38.3915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4098211E-04  (-0.2860926E-04)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part        0.0000363 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -526.93018485
  -exchange      EXHF   =        26.70655730
  -V(xc)+E(xc)   XCENC  =       -66.84118721
  PAW double counting   =     80633.25589540   -80552.49889475
  entropy T*S    EENTRO =         0.01100140
  eigenvalues    EBANDS =       -34.26888331
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94005161 eV

  energy without entropy =      -10.95105300  energy(sigma->0) =      -10.94371874
  exchange ACFDT corr.  =         0.00435888  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6416: real time      0.6472
    SETDIJ:  cpu time      1.2353: real time      1.2412
    TRIAL :  cpu time     36.1819: real time     36.4892
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     38.1587: real time     38.4789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2367384E-04  (-0.1648765E-04)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part        0.0000466 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -526.90708421
  -exchange      EXHF   =        26.70656932
  -V(xc)+E(xc)   XCENC  =       -66.84119466
  PAW double counting   =     80649.60748492   -80568.85052855
  entropy T*S    EENTRO =         0.01100420
  eigenvalues    EBANDS =       -34.29197365
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94007528 eV

  energy without entropy =      -10.95107948  energy(sigma->0) =      -10.94374334
  exchange ACFDT corr.  =         0.00436458  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6473
    SETDIJ:  cpu time      1.2329: real time      1.2387
    TRIAL :  cpu time     36.1546: real time     36.4628
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     38.1294: real time     38.4500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398349E-04  (-0.1047478E-04)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part        0.0000562 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -526.90467592
  -exchange      EXHF   =        26.70663225
  -V(xc)+E(xc)   XCENC  =       -66.84118010
  PAW double counting   =     80665.77308129   -80585.01611268
  entropy T*S    EENTRO =         0.01100476
  eigenvalues    EBANDS =       -34.29448846
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94008926 eV

  energy without entropy =      -10.95109402  energy(sigma->0) =      -10.94375751
  exchange ACFDT corr.  =         0.00436768  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6411: real time      0.6469
    SETDIJ:  cpu time      1.2342: real time      1.2398
    TRIAL :  cpu time     36.1512: real time     36.4591
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     35.8897: real time     36.2049
    CHARGE:  cpu time      0.0976: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     74.0156: real time     74.6511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8962015E-05  (-0.6501428E-05)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part        0.0000645 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.71621700
  -Hartree energ DENC   =      -526.91626949
  -exchange      EXHF   =        26.70676032
  -V(xc)+E(xc)   XCENC  =       -66.84115659
  PAW double counting   =     80681.22128279   -80600.46433595
  entropy T*S    EENTRO =         0.01100473
  eigenvalues    EBANDS =       -34.28298610
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94009822 eV

  energy without entropy =      -10.95110295  energy(sigma->0) =      -10.94376647
  exchange ACFDT corr.  =         0.00436882  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9560


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3836       2 -70.2387       3 -70.2417       4 -70.3867
 
 
 
 E-fermi :   2.7547     XC(G=0):  -4.7660     alpha+bet : -8.1680

 Fermi energy:         2.7546886660

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3868      1.00000
      2      -9.9194      1.00000
      3      -7.9760      1.00000
      4      -5.0251      1.00000
      5      -1.8036      1.00000
      6       2.4074      1.01685
      7       4.5207     -0.00000
      8       6.5526     -0.00000
      9       6.7053     -0.00000
     10      10.7324      0.00000
     11      10.9769      0.00000
     12      15.4916      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3070      1.00000
      3      -7.3621      1.00000
      4      -4.4010      1.00000
      5      -1.2031      1.00000
      6       2.9572     -0.02606
      7       5.0292     -0.00000
      8       7.0402     -0.00000
      9       7.1837     -0.00000
     10       9.9864      0.00000
     11      10.9975      0.00000
     12      11.2275      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3070      1.00000
      3      -7.3621      1.00000
      4      -4.4010      1.00000
      5      -1.2031      1.00000
      6       2.9572     -0.02606
      7       5.0292     -0.00000
      8       7.0402     -0.00000
      9       7.1837     -0.00000
     10       9.9864      0.00000
     11      10.9975      0.00000
     12      11.2275      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3070      1.00000
      3      -7.3621      1.00000
      4      -4.4010      1.00000
      5      -1.2031      1.00000
      6       2.9572     -0.02606
      7       5.0292     -0.00000
      8       7.0402     -0.00000
      9       7.1837     -0.00000
     10       9.9864      0.00000
     11      10.9975      0.00000
     12      11.2275      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9459      1.00000
      2      -7.4655      1.00000
      3      -5.5162      1.00000
      4      -2.5320      1.00000
      5       0.5715      1.00000
      6       3.6413     -0.00000
      7       4.7664     -0.00000
      8       5.5204     -0.00000
      9       6.5619     -0.00000
     10       7.1598     -0.00000
     11       8.5659      0.00000
     12       8.8115      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9459      1.00000
      2      -7.4655      1.00000
      3      -5.5162      1.00000
      4      -2.5320      1.00000
      5       0.5715      1.00000
      6       3.6413     -0.00000
      7       4.7664     -0.00000
      8       5.5204     -0.00000
      9       6.5619     -0.00000
     10       7.1598     -0.00000
     11       8.5659      0.00000
     12       8.8115      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9459      1.00000
      2      -7.4655      1.00000
      3      -5.5162      1.00000
      4      -2.5320      1.00000
      5       0.5715      1.00000
      6       3.6413     -0.00000
      7       4.7664     -0.00000
      8       5.5204     -0.00000
      9       6.5619     -0.00000
     10       7.1598     -0.00000
     11       8.5659      0.00000
     12       8.8115      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8829      1.00000
      2      -4.3856      1.00000
      3      -2.4723      1.00000
      4      -1.6152      1.00000
      5      -0.2420      1.00000
      6       0.8242      1.00000
      7       2.0860      1.00001
      8       3.7191     -0.00000
      9       4.8772     -0.00000
     10       7.2689     -0.00000
     11       7.6374     -0.00000
     12       9.8143      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8829      1.00000
      2      -4.3856      1.00000
      3      -2.4723      1.00000
      4      -1.6152      1.00000
      5      -0.2420      1.00000
      6       0.8242      1.00000
      7       2.0860      1.00001
      8       3.7191     -0.00000
      9       4.8772     -0.00000
     10       7.2689     -0.00000
     11       7.6374     -0.00000
     12       9.8143      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8829      1.00000
      2      -4.3856      1.00000
      3      -2.4723      1.00000
      4      -1.6152      1.00000
      5      -0.2420      1.00000
      6       0.8242      1.00000
      7       2.0860      1.00001
      8       3.7191     -0.00000
      9       4.8772     -0.00000
     10       7.2689     -0.00000
     11       7.6374     -0.00000
     12       9.8144      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5568      1.00000
      2      -8.0805      1.00000
      3      -6.1321      1.00000
      4      -3.1541      1.00000
      5      -0.0090      1.00000
      6       3.9635     -0.00000
      7       5.9559     -0.00000
      8       7.1904     -0.00000
      9       7.2124     -0.00000
     10       8.3107      0.00000
     11       8.4080      0.00000
     12       8.6570      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.5568      1.00000
      2      -8.0805      1.00000
      3      -6.1321      1.00000
      4      -3.1541      1.00000
      5      -0.0090      1.00000
      6       3.9635     -0.00000
      7       5.9559     -0.00000
      8       7.1904     -0.00000
      9       7.2124     -0.00000
     10       8.3107      0.00000
     11       8.4080      0.00000
     12       8.6571      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5568      1.00000
      2      -8.0805      1.00000
      3      -6.1321      1.00000
      4      -3.1541      1.00000
      5      -0.0090      1.00000
      6       3.9635     -0.00000
      7       5.9559     -0.00000
      8       7.1904     -0.00000
      9       7.2124     -0.00000
     10       8.3107      0.00000
     11       8.4080      0.00000
     12       8.6571      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1113      1.00000
      2      -5.6204      1.00000
      3      -3.6707      1.00000
      4      -0.7254      1.00000
      5       1.3378      1.00000
      6       2.3677      1.00976
      7       3.2435     -0.00150
      8       4.8504     -0.00000
      9       5.3134     -0.00000
     10       6.4235     -0.00000
     11       7.0162     -0.00000
     12       7.8943     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1113      1.00000
      2      -5.6204      1.00000
      3      -3.6707      1.00000
      4      -0.7254      1.00000
      5       1.3378      1.00000
      6       2.3677      1.00976
      7       3.2435     -0.00150
      8       4.8504     -0.00000
      9       5.3133     -0.00000
     10       6.4235     -0.00000
     11       7.0162     -0.00000
     12       7.8944     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1113      1.00000
      2      -5.6204      1.00000
      3      -3.6707      1.00000
      4      -0.7254      1.00000
      5       1.3378      1.00000
      6       2.3677      1.00976
      7       3.2435     -0.00150
      8       4.8504     -0.00000
      9       5.3134     -0.00000
     10       6.4235     -0.00000
     11       7.0162     -0.00000
     12       7.8943     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1113      1.00000
      2      -5.6204      1.00000
      3      -3.6707      1.00000
      4      -0.7254      1.00000
      5       1.3378      1.00000
      6       2.3677      1.00976
      7       3.2435     -0.00150
      8       4.8504     -0.00000
      9       5.3133     -0.00000
     10       6.4235     -0.00000
     11       7.0162     -0.00000
     12       7.8943     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1113      1.00000
      2      -5.6204      1.00000
      3      -3.6707      1.00000
      4      -0.7254      1.00000
      5       1.3378      1.00000
      6       2.3677      1.00976
      7       3.2435     -0.00150
      8       4.8504     -0.00000
      9       5.3134     -0.00000
     10       6.4235     -0.00000
     11       7.0162     -0.00000
     12       7.8943     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1113      1.00000
      2      -5.6204      1.00000
      3      -3.6707      1.00000
      4      -0.7254      1.00000
      5       1.3378      1.00000
      6       2.3677      1.00976
      7       3.2435     -0.00150
      8       4.8504     -0.00000
      9       5.3134     -0.00000
     10       6.4235     -0.00000
     11       7.0162     -0.00000
     12       7.8943     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.4423      1.00000
      2      -3.4206      1.00000
      3      -1.9789      1.00000
      4      -1.9563      1.00000
      5      -0.3521      1.00000
      6       0.5159      1.00000
      7       2.9535     -0.02430
      8       3.2406     -0.00160
      9       4.9019     -0.00000
     10       5.9691     -0.00000
     11       5.9796     -0.00000
     12       6.8032     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4423      1.00000
      2      -3.4206      1.00000
      3      -1.9789      1.00000
      4      -1.9563      1.00000
      5      -0.3521      1.00000
      6       0.5159      1.00000
      7       2.9535     -0.02430
      8       3.2406     -0.00160
      9       4.9019     -0.00000
     10       5.9691     -0.00000
     11       5.9796     -0.00000
     12       6.8032     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4423      1.00000
      2      -3.4206      1.00000
      3      -1.9789      1.00000
      4      -1.9563      1.00000
      5      -0.3521      1.00000
      6       0.5159      1.00000
      7       2.9535     -0.02428
      8       3.2406     -0.00160
      9       4.9019     -0.00000
     10       5.9691     -0.00000
     11       5.9796     -0.00000
     12       6.8032     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.0463      1.00000
      2      -2.5606      1.00000
      3      -0.6892      1.00000
      4       0.1812      1.00000
      5       0.1851      1.00000
      6       1.3691      1.00000
      7       1.7195      1.00000
      8       2.5351      1.03261
      9       3.7797     -0.00000
     10       4.3221     -0.00000
     11       5.5007     -0.00000
     12       6.6196     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.0463      1.00000
      2      -2.5606      1.00000
      3      -0.6892      1.00000
      4       0.1812      1.00000
      5       0.1851      1.00000
      6       1.3691      1.00000
      7       1.7195      1.00000
      8       2.5351      1.03261
      9       3.7797     -0.00000
     10       4.3221     -0.00000
     11       5.5007     -0.00000
     12       6.5924     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.0463      1.00000
      2      -2.5606      1.00000
      3      -0.6892      1.00000
      4       0.1812      1.00000
      5       0.1851      1.00000
      6       1.3691      1.00000
      7       1.7195      1.00000
      8       2.5351      1.03261
      9       3.7797     -0.00000
     10       4.3221     -0.00000
     11       5.5007     -0.00000
     12       6.5924     -0.00000
 Fermi energy:         2.7546886660

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3868      1.00000
      2      -9.9194      1.00000
      3      -7.9760      1.00000
      4      -5.0251      1.00000
      5      -1.8036      1.00000
      6       2.4074      1.01685
      7       4.5207     -0.00000
      8       6.5526     -0.00000
      9       6.7053     -0.00000
     10      10.7324      0.00000
     11      10.9769      0.00000
     12      15.4994      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3070      1.00000
      3      -7.3621      1.00000
      4      -4.4010      1.00000
      5      -1.2031      1.00000
      6       2.9572     -0.02606
      7       5.0292     -0.00000
      8       7.0402     -0.00000
      9       7.1837     -0.00000
     10       9.9864      0.00000
     11      10.9975      0.00000
     12      11.2276      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3070      1.00000
      3      -7.3621      1.00000
      4      -4.4010      1.00000
      5      -1.2031      1.00000
      6       2.9572     -0.02606
      7       5.0292     -0.00000
      8       7.0402     -0.00000
      9       7.1837     -0.00000
     10       9.9864      0.00000
     11      10.9975      0.00000
     12      11.2277      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3070      1.00000
      3      -7.3621      1.00000
      4      -4.4010      1.00000
      5      -1.2031      1.00000
      6       2.9572     -0.02606
      7       5.0292     -0.00000
      8       7.0402     -0.00000
      9       7.1837     -0.00000
     10       9.9864      0.00000
     11      10.9975      0.00000
     12      11.2275      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9459      1.00000
      2      -7.4655      1.00000
      3      -5.5162      1.00000
      4      -2.5320      1.00000
      5       0.5715      1.00000
      6       3.6413     -0.00000
      7       4.7664     -0.00000
      8       5.5204     -0.00000
      9       6.5619     -0.00000
     10       7.1598     -0.00000
     11       8.5659      0.00000
     12       8.8115      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9459      1.00000
      2      -7.4655      1.00000
      3      -5.5162      1.00000
      4      -2.5320      1.00000
      5       0.5715      1.00000
      6       3.6413     -0.00000
      7       4.7664     -0.00000
      8       5.5204     -0.00000
      9       6.5619     -0.00000
     10       7.1598     -0.00000
     11       8.5659      0.00000
     12       8.8115      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9459      1.00000
      2      -7.4655      1.00000
      3      -5.5162      1.00000
      4      -2.5320      1.00000
      5       0.5715      1.00000
      6       3.6413     -0.00000
      7       4.7664     -0.00000
      8       5.5204     -0.00000
      9       6.5619     -0.00000
     10       7.1598     -0.00000
     11       8.5659      0.00000
     12       8.8115      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8829      1.00000
      2      -4.3856      1.00000
      3      -2.4723      1.00000
      4      -1.6152      1.00000
      5      -0.2420      1.00000
      6       0.8242      1.00000
      7       2.0860      1.00001
      8       3.7191     -0.00000
      9       4.8772     -0.00000
     10       7.2689     -0.00000
     11       7.6374     -0.00000
     12       9.8128      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8829      1.00000
      2      -4.3856      1.00000
      3      -2.4723      1.00000
      4      -1.6152      1.00000
      5      -0.2420      1.00000
      6       0.8242      1.00000
      7       2.0860      1.00001
      8       3.7191     -0.00000
      9       4.8772     -0.00000
     10       7.2689     -0.00000
     11       7.6374     -0.00000
     12       9.8140      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8829      1.00000
      2      -4.3856      1.00000
      3      -2.4723      1.00000
      4      -1.6152      1.00000
      5      -0.2420      1.00000
      6       0.8242      1.00000
      7       2.0860      1.00001
      8       3.7191     -0.00000
      9       4.8772     -0.00000
     10       7.2689     -0.00000
     11       7.6374     -0.00000
     12       9.8131      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5568      1.00000
      2      -8.0805      1.00000
      3      -6.1321      1.00000
      4      -3.1541      1.00000
      5      -0.0090      1.00000
      6       3.9635     -0.00000
      7       5.9559     -0.00000
      8       7.1904     -0.00000
      9       7.2124     -0.00000
     10       8.3119      0.00000
     11       8.4061      0.00000
     12       8.6556      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.5568      1.00000
      2      -8.0805      1.00000
      3      -6.1321      1.00000
      4      -3.1541      1.00000
      5      -0.0090      1.00000
      6       3.9635     -0.00000
      7       5.9559     -0.00000
      8       7.1904     -0.00000
      9       7.2124     -0.00000
     10       8.3107      0.00000
     11       8.4062      0.00000
     12       8.6574      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5568      1.00000
      2      -8.0805      1.00000
      3      -6.1321      1.00000
      4      -3.1541      1.00000
      5      -0.0090      1.00000
      6       3.9635     -0.00000
      7       5.9559     -0.00000
      8       7.1903     -0.00000
      9       7.2125     -0.00000
     10       8.3136      0.00000
     11       8.4054      0.00000
     12       8.6515      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1113      1.00000
      2      -5.6204      1.00000
      3      -3.6707      1.00000
      4      -0.7254      1.00000
      5       1.3378      1.00000
      6       2.3677      1.00976
      7       3.2435     -0.00150
      8       4.8504     -0.00000
      9       5.3134     -0.00000
     10       6.4235     -0.00000
     11       7.0162     -0.00000
     12       7.8944     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1113      1.00000
      2      -5.6204      1.00000
      3      -3.6707      1.00000
      4      -0.7254      1.00000
      5       1.3378      1.00000
      6       2.3677      1.00976
      7       3.2435     -0.00150
      8       4.8504     -0.00000
      9       5.3134     -0.00000
     10       6.4235     -0.00000
     11       7.0162     -0.00000
     12       7.8943     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1113      1.00000
      2      -5.6204      1.00000
      3      -3.6707      1.00000
      4      -0.7254      1.00000
      5       1.3378      1.00000
      6       2.3677      1.00976
      7       3.2435     -0.00150
      8       4.8504     -0.00000
      9       5.3134     -0.00000
     10       6.4235     -0.00000
     11       7.0162     -0.00000
     12       7.8943     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1113      1.00000
      2      -5.6204      1.00000
      3      -3.6707      1.00000
      4      -0.7254      1.00000
      5       1.3378      1.00000
      6       2.3677      1.00976
      7       3.2435     -0.00150
      8       4.8504     -0.00000
      9       5.3134     -0.00000
     10       6.4235     -0.00000
     11       7.0162     -0.00000
     12       7.8943     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1113      1.00000
      2      -5.6204      1.00000
      3      -3.6707      1.00000
      4      -0.7254      1.00000
      5       1.3378      1.00000
      6       2.3677      1.00976
      7       3.2435     -0.00150
      8       4.8504     -0.00000
      9       5.3134     -0.00000
     10       6.4235     -0.00000
     11       7.0162     -0.00000
     12       7.8943     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1113      1.00000
      2      -5.6204      1.00000
      3      -3.6707      1.00000
      4      -0.7254      1.00000
      5       1.3378      1.00000
      6       2.3677      1.00976
      7       3.2435     -0.00150
      8       4.8504     -0.00000
      9       5.3133     -0.00000
     10       6.4235     -0.00000
     11       7.0162     -0.00000
     12       7.8944     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.4423      1.00000
      2      -3.4206      1.00000
      3      -1.9789      1.00000
      4      -1.9563      1.00000
      5      -0.3521      1.00000
      6       0.5159      1.00000
      7       2.9535     -0.02428
      8       3.2406     -0.00160
      9       4.9019     -0.00000
     10       5.9690     -0.00000
     11       5.9796     -0.00000
     12       6.8032     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4423      1.00000
      2      -3.4206      1.00000
      3      -1.9789      1.00000
      4      -1.9563      1.00000
      5      -0.3521      1.00000
      6       0.5159      1.00000
      7       2.9535     -0.02428
      8       3.2406     -0.00160
      9       4.9019     -0.00000
     10       5.9690     -0.00000
     11       5.9796     -0.00000
     12       6.8032     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4423      1.00000
      2      -3.4206      1.00000
      3      -1.9789      1.00000
      4      -1.9563      1.00000
      5      -0.3521      1.00000
      6       0.5159      1.00000
      7       2.9535     -0.02429
      8       3.2406     -0.00160
      9       4.9019     -0.00000
     10       5.9690     -0.00000
     11       5.9796     -0.00000
     12       6.8032     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.0463      1.00000
      2      -2.5606      1.00000
      3      -0.6892      1.00000
      4       0.1812      1.00000
      5       0.1851      1.00000
      6       1.3691      1.00000
      7       1.7195      1.00000
      8       2.5351      1.03261
      9       3.7797     -0.00000
     10       4.3221     -0.00000
     11       5.5007     -0.00000
     12       6.5924     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.0463      1.00000
      2      -2.5606      1.00000
      3      -0.6892      1.00000
      4       0.1812      1.00000
      5       0.1851      1.00000
      6       1.3691      1.00000
      7       1.7195      1.00000
      8       2.5351      1.03261
      9       3.7797     -0.00000
     10       4.3221     -0.00000
     11       5.5007     -0.00000
     12       6.5924     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.0463      1.00000
      2      -2.5606      1.00000
      3      -0.6892      1.00000
      4       0.1812      1.00000
      5       0.1851      1.00000
      6       1.3691      1.00000
      7       1.7195      1.00000
      8       2.5351      1.03261
      9       3.7797     -0.00000
     10       4.3221     -0.00000
     11       5.5007     -0.00000
     12       6.5924     -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
  8.082  13.798   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.798  23.549   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.879   0.000   0.000   5.467   0.000   0.000
 -0.003  -0.004   0.000   1.880  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.771   0.000   0.000
 -0.008  -0.013   0.000   5.470  -0.000   0.000  15.779  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.771
 pseudopotential strength for first ion, spin component:           2
  8.082  13.798  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.798  23.549  -0.000  -0.004   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.467   0.000   0.000
 -0.003  -0.004   0.000   1.880  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.771   0.000   0.000
 -0.008  -0.013   0.000   5.470  -0.000   0.000  15.779  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.771
 total augmentation occupancy for first ion, spin component:           1
115.640 -61.767   0.000  -0.199  -0.000  -0.000  -0.007   0.000
-61.767  32.992   0.000   0.097   0.000   0.000   0.005  -0.000
  0.000   0.000   2.129  -0.000  -0.000  -0.330  -0.000   0.000
 -0.199   0.097  -0.000   1.629   0.000  -0.000  -0.251  -0.000
 -0.000   0.000  -0.000   0.000   2.129   0.000  -0.000  -0.330
 -0.000   0.000  -0.330  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005  -0.000  -0.251  -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
 -0.000   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  -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   0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     26.3263: real time     26.5247
    FORNL :  cpu time      0.3100: real time      0.3147
    FORCOR:  cpu time      1.8732: real time      1.8841
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.616E-05 0.241E-04 0.158E+03   0.409E-13 0.246E-13 -.157E+03   0.671E-05 -.282E-04 -.110E+01
   0.171E-05 0.581E-05 0.537E+02   -.153E-12 -.895E-13 -.540E+02   -.283E-05 -.670E-05 0.408E+00
   -.131E-05 0.841E-05 -.540E+02   0.159E-12 0.954E-13 0.543E+02   0.127E-05 -.852E-05 -.336E+00
   -.141E-04 0.804E-04 -.158E+03   -.465E-13 -.257E-13 0.157E+03   0.146E-04 -.873E-04 0.106E+01
 -----------------------------------------------------------------------------------------------
   -.207E-04 0.125E-03 -.166E-01   0.721E-15 0.484E-14 0.000E+00   0.198E-04 -.131E-03 0.271E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000001      0.187943
      1.42873      0.82488      2.33311        -0.000001      0.000002      0.063360
      2.85746      1.64976      4.57596         0.000000      0.000002     -0.034423
      0.00000      0.00000      6.92029         0.000000     -0.000003     -0.216880
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000009      0.012311


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94009822 eV

  energy  without entropy=      -10.95110295  energy(sigma->0) =      -10.94376647
 
 d Force = 0.4889644E-02[ 0.450E-02, 0.528E-02]  d Energy = 0.4973069E-02-0.834E-04
 d Force =-0.3535100E+01[-0.354E+01,-0.353E+01]  d Ewald  =-0.3535101E+01 0.916E-06


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


    POTLOK:  cpu time      1.8734: real time      1.8850


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.233E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.3730
 eigenvalue spectrum of G is 12.3730


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


    WAVPRE:  cpu time      0.0054: real time      0.0558
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0195: real time      0.0196
    POTLOK:  cpu time      1.8738: real time      1.8858
    EDDIAG:  cpu time     35.6606: real time     35.9698
    CHARGE:  cpu time      0.0974: real time      0.0986
 writing wavefunctions
     LOOP+:  cpu time    638.1207: real time    643.8496


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


    POTLOK:  cpu time      0.6426: real time      0.6483
    SETDIJ:  cpu time      1.2367: real time      1.2425
    TRIAL :  cpu time     38.1200: real time     38.4407
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0975: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time     40.1005: real time     40.4344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2693464E+00  (-0.1544935E+00)
 number of electron      12.0000000 magnetization      -0.0000199
 augmentation part       -0.0035774 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -539.72465332
  -exchange      EXHF   =        26.78776173
  -V(xc)+E(xc)   XCENC  =       -66.81402886
  PAW double counting   =     75897.21776569   -75816.46814736
  entropy T*S    EENTRO =         0.00969871
  eigenvalues    EBANDS =       -42.31390460
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.67074283 eV

  energy without entropy =      -10.68044154  energy(sigma->0) =      -10.67397573
  exchange ACFDT corr.  =         0.00310411  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6414: real time      0.6470
    SETDIJ:  cpu time      1.2325: real time      1.2382
    TRIAL :  cpu time     38.0288: real time     38.3516
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     40.0029: real time     40.3383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1196800E+00  (-0.1019003E+00)
 number of electron      12.0000000 magnetization      -0.0000287
 augmentation part       -0.0031402 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -544.63186453
  -exchange      EXHF   =        26.82553839
  -V(xc)+E(xc)   XCENC  =       -66.80256761
  PAW double counting   =     75751.70998182   -75670.96193071
  entropy T*S    EENTRO =         0.00993124
  eigenvalues    EBANDS =       -37.57437121
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.79042286 eV

  energy without entropy =      -10.80035411  energy(sigma->0) =      -10.79373328
  exchange ACFDT corr.  =         0.00056844  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6413: real time      0.6470
    SETDIJ:  cpu time      1.2290: real time      1.2346
    TRIAL :  cpu time     38.0769: real time     38.3987
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     40.0479: real time     40.3820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7137746E-01  (-0.5018751E-01)
 number of electron      12.0000000 magnetization      -0.0000359
 augmentation part       -0.0026210 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -548.58676410
  -exchange      EXHF   =        26.86183644
  -V(xc)+E(xc)   XCENC  =       -66.79148970
  PAW double counting   =     75690.74546025   -75609.99844644
  entropy T*S    EENTRO =         0.00984984
  eigenvalues    EBANDS =       -33.73742029
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86180033 eV

  energy without entropy =      -10.87165016  energy(sigma->0) =      -10.86508360
  exchange ACFDT corr.  =         0.00368432  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6414: real time      0.6472
    SETDIJ:  cpu time      1.2385: real time      1.2440
    TRIAL :  cpu time     38.0074: real time     38.3262
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     39.9871: real time     40.3183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3811054E-01  (-0.3258927E-01)
 number of electron      12.0000000 magnetization      -0.0000407
 augmentation part       -0.0020844 magnetization      -0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -549.41448774
  -exchange      EXHF   =        26.87918054
  -V(xc)+E(xc)   XCENC  =       -66.78648184
  PAW double counting   =     75782.70391463   -75701.95671266
  entropy T*S    EENTRO =         0.00961220
  eigenvalues    EBANDS =       -32.97026589
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89991086 eV

  energy without entropy =      -10.90952306  energy(sigma->0) =      -10.90311493
  exchange ACFDT corr.  =         0.00371486  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6416: real time      0.6472
    SETDIJ:  cpu time      1.2341: real time      1.2396
    TRIAL :  cpu time     38.1391: real time     38.4593
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0982: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     40.1148: real time     40.4472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2460496E-01  (-0.1668267E-01)
 number of electron      12.0000000 magnetization      -0.0000435
 augmentation part       -0.0015858 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -548.16457975
  -exchange      EXHF   =        26.87957789
  -V(xc)+E(xc)   XCENC  =       -66.78692610
  PAW double counting   =     76008.20445247   -75927.45651279
  entropy T*S    EENTRO =         0.00940553
  eigenvalues    EBANDS =       -34.24523201
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92451582 eV

  energy without entropy =      -10.93392135  energy(sigma->0) =      -10.92765099
  exchange ACFDT corr.  =         0.00357292  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6414: real time      0.6472
    SETDIJ:  cpu time      1.2241: real time      1.2295
    TRIAL :  cpu time     38.0776: real time     38.3976
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     40.0434: real time     40.3759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1181264E-01  (-0.8321534E-02)
 number of electron      12.0000000 magnetization      -0.0000456
 augmentation part       -0.0011551 magnetization      -0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -546.83810894
  -exchange      EXHF   =        26.87382223
  -V(xc)+E(xc)   XCENC  =       -66.78921008
  PAW double counting   =     76335.84041029   -76255.09169772
  entropy T*S    EENTRO =         0.00930560
  eigenvalues    EBANDS =       -35.57604205
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93632846 eV

  energy without entropy =      -10.94563406  energy(sigma->0) =      -10.93943033
  exchange ACFDT corr.  =         0.00344332  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6412: real time      0.6469
    SETDIJ:  cpu time      1.2205: real time      1.2260
    TRIAL :  cpu time     38.2050: real time     38.5233
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     40.1664: real time     40.4970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6323570E-02  (-0.5429036E-02)
 number of electron      12.0000000 magnetization      -0.0000474
 augmentation part       -0.0007974 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -546.47676278
  -exchange      EXHF   =        26.87003512
  -V(xc)+E(xc)   XCENC  =       -66.79069021
  PAW double counting   =     76739.03395764   -76658.28494306
  entropy T*S    EENTRO =         0.00927808
  eigenvalues    EBANDS =       -35.93864662
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94265203 eV

  energy without entropy =      -10.95193011  energy(sigma->0) =      -10.94574472
  exchange ACFDT corr.  =         0.00339929  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6418: real time      0.6475
    SETDIJ:  cpu time      1.2303: real time      1.2359
    TRIAL :  cpu time     38.1299: real time     38.4493
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0977: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     40.1013: real time     40.4333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4130400E-02  (-0.2968437E-02)
 number of electron      12.0000000 magnetization      -0.0000485
 augmentation part       -0.0005050 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -546.81047625
  -exchange      EXHF   =        26.86965678
  -V(xc)+E(xc)   XCENC  =       -66.79096372
  PAW double counting   =     77189.15519178   -77108.40625945
  entropy T*S    EENTRO =         0.00926550
  eigenvalues    EBANDS =       -35.60830193
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94678243 eV

  energy without entropy =      -10.95604794  energy(sigma->0) =      -10.94987093
  exchange ACFDT corr.  =         0.00340978  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6421: real time      0.6477
    SETDIJ:  cpu time      1.2370: real time      1.2426
    TRIAL :  cpu time     38.0000: real time     38.3197
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     39.9794: real time     40.3115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2257385E-02  (-0.1707868E-02)
 number of electron      12.0000000 magnetization      -0.0000487
 augmentation part       -0.0002585 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -547.17999087
  -exchange      EXHF   =        26.87093467
  -V(xc)+E(xc)   XCENC  =       -66.79066914
  PAW double counting   =     77651.62275135   -77570.87429671
  entropy T*S    EENTRO =         0.00924084
  eigenvalues    EBANDS =       -35.24212689
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94903982 eV

  energy without entropy =      -10.95828065  energy(sigma->0) =      -10.95212010
  exchange ACFDT corr.  =         0.00343187  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6419: real time      0.6477
    SETDIJ:  cpu time      1.2382: real time      1.2438
    TRIAL :  cpu time     38.0801: real time     38.4004
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     40.0603: real time     40.3931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1379299E-02  (-0.1054616E-02)
 number of electron      12.0000000 magnetization      -0.0000481
 augmentation part       -0.0000446 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -547.27155812
  -exchange      EXHF   =        26.87206333
  -V(xc)+E(xc)   XCENC  =       -66.79041304
  PAW double counting   =     78096.86863642   -78016.12060641
  entropy T*S    EENTRO =         0.00920953
  eigenvalues    EBANDS =       -35.15287440
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95041911 eV

  energy without entropy =      -10.95962864  energy(sigma->0) =      -10.95348896
  exchange ACFDT corr.  =         0.00344208  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6415: real time      0.6472
    SETDIJ:  cpu time      1.2388: real time      1.2444
    TRIAL :  cpu time     38.1208: real time     38.4404
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     40.1013: real time     40.4332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8224748E-03  (-0.4977341E-03)
 number of electron      12.0000000 magnetization      -0.0000469
 augmentation part        0.0001404 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -547.16260195
  -exchange      EXHF   =        26.87248954
  -V(xc)+E(xc)   XCENC  =       -66.79035734
  PAW double counting   =     78506.89208103   -78426.14442015
  entropy T*S    EENTRO =         0.00918550
  eigenvalues    EBANDS =       -35.26273452
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95124159 eV

  energy without entropy =      -10.96042709  energy(sigma->0) =      -10.95430342
  exchange ACFDT corr.  =         0.00344198  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6418: real time      0.6475
    SETDIJ:  cpu time      1.2342: real time      1.2398
    TRIAL :  cpu time     38.0468: real time     38.3658
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0978: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     40.0225: real time     40.3539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3707207E-03  (-0.2352139E-03)
 number of electron      12.0000000 magnetization      -0.0000453
 augmentation part        0.0002997 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -547.05299399
  -exchange      EXHF   =        26.87258450
  -V(xc)+E(xc)   XCENC  =       -66.79037627
  PAW double counting   =     78870.49300342   -78789.74556091
  entropy T*S    EENTRO =         0.00917386
  eigenvalues    EBANDS =       -35.37254683
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95161231 eV

  energy without entropy =      -10.96078617  energy(sigma->0) =      -10.95467026
  exchange ACFDT corr.  =         0.00344155  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6413: real time      0.6471
    SETDIJ:  cpu time      1.2376: real time      1.2432
    TRIAL :  cpu time     38.1320: real time     38.4505
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0978: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     40.1106: real time     40.4415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1864536E-03  (-0.1478414E-03)
 number of electron      12.0000000 magnetization      -0.0000436
 augmentation part        0.0004350 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -547.04415340
  -exchange      EXHF   =        26.87271007
  -V(xc)+E(xc)   XCENC  =       -66.79035929
  PAW double counting   =     79189.31312001   -79108.56580213
  entropy T*S    EENTRO =         0.00917035
  eigenvalues    EBANDS =       -35.38158017
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95179876 eV

  energy without entropy =      -10.96096912  energy(sigma->0) =      -10.95485555
  exchange ACFDT corr.  =         0.00344551  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6414: real time      0.6470
    SETDIJ:  cpu time      1.2367: real time      1.2422
    TRIAL :  cpu time     38.0971: real time     38.4181
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     40.0760: real time     40.4092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1174493E-03  (-0.8395067E-04)
 number of electron      12.0000000 magnetization      -0.0000417
 augmentation part        0.0005453 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -547.10084510
  -exchange      EXHF   =        26.87284273
  -V(xc)+E(xc)   XCENC  =       -66.79032858
  PAW double counting   =     79466.11541012   -79385.36816627
  entropy T*S    EENTRO =         0.00916852
  eigenvalues    EBANDS =       -35.32509176
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95191621 eV

  energy without entropy =      -10.96108473  energy(sigma->0) =      -10.95497238
  exchange ACFDT corr.  =         0.00345201  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6409: real time      0.6466
    SETDIJ:  cpu time      1.2309: real time      1.2365
    TRIAL :  cpu time     38.0956: real time     38.4174
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     40.0677: real time     40.4018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6627009E-04  (-0.5081986E-04)
 number of electron      12.0000000 magnetization      -0.0000398
 augmentation part        0.0006311 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -547.14706283
  -exchange      EXHF   =        26.87288065
  -V(xc)+E(xc)   XCENC  =       -66.79033219
  PAW double counting   =     79701.28941519   -79620.54219559
  entropy T*S    EENTRO =         0.00916528
  eigenvalues    EBANDS =       -35.27894851
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95198248 eV

  energy without entropy =      -10.96114776  energy(sigma->0) =      -10.95503758
  exchange ACFDT corr.  =         0.00345741  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.6419: real time      0.6477
    SETDIJ:  cpu time      1.2251: real time      1.2307
    TRIAL :  cpu time     38.0134: real time     38.3349
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     39.9804: real time     40.3144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4326805E-04  (-0.3662014E-04)
 number of electron      12.0000000 magnetization      -0.0000380
 augmentation part        0.0006962 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -547.14809716
  -exchange      EXHF   =        26.87281427
  -V(xc)+E(xc)   XCENC  =       -66.79037713
  PAW double counting   =     79894.76793418   -79814.02078637
  entropy T*S    EENTRO =         0.00916149
  eigenvalues    EBANDS =       -35.27777110
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95202575 eV

  energy without entropy =      -10.96118724  energy(sigma->0) =      -10.95507958
  exchange ACFDT corr.  =         0.00346027  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.6415: real time      0.6471
    SETDIJ:  cpu time      1.2253: real time      1.2308
    TRIAL :  cpu time     38.1319: real time     38.4500
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0988: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     40.0991: real time     40.4294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3122193E-04  (-0.2370700E-04)
 number of electron      12.0000000 magnetization      -0.0000363
 augmentation part        0.0007457 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -547.12395256
  -exchange      EXHF   =        26.87271810
  -V(xc)+E(xc)   XCENC  =       -66.79043834
  PAW double counting   =     80050.74795293   -79970.00084818
  entropy T*S    EENTRO =         0.00915896
  eigenvalues    EBANDS =       -35.30174269
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95205697 eV

  energy without entropy =      -10.96121593  energy(sigma->0) =      -10.95510996
  exchange ACFDT corr.  =         0.00346166  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6478
    SETDIJ:  cpu time      1.2231: real time      1.2286
    TRIAL :  cpu time     38.2051: real time     38.5257
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     40.1708: real time     40.5039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2027249E-04  (-0.1567528E-04)
 number of electron      12.0000000 magnetization      -0.0000347
 augmentation part        0.0007843 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -547.10744402
  -exchange      EXHF   =        26.87269011
  -V(xc)+E(xc)   XCENC  =       -66.79048066
  PAW double counting   =     80176.63266585   -80095.88561209
  entropy T*S    EENTRO =         0.00915821
  eigenvalues    EBANDS =       -35.31814767
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95207725 eV

  energy without entropy =      -10.96123546  energy(sigma->0) =      -10.95512998
  exchange ACFDT corr.  =         0.00346315  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.6417: real time      0.6474
    SETDIJ:  cpu time      1.2243: real time      1.2298
    TRIAL :  cpu time     38.1693: real time     38.4886
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     40.1351: real time     40.4667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1380897E-04  (-0.1105957E-04)
 number of electron      12.0000000 magnetization      -0.0000331
 augmentation part        0.0008153 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -547.10921079
  -exchange      EXHF   =        26.87274145
  -V(xc)+E(xc)   XCENC  =       -66.79049567
  PAW double counting   =     80278.46840531   -80197.72143763
  entropy T*S    EENTRO =         0.00915846
  eigenvalues    EBANDS =       -35.31634421
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95209105 eV

  energy without entropy =      -10.96124952  energy(sigma->0) =      -10.95514388
  exchange ACFDT corr.  =         0.00346525  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.6422: real time      0.6481
    SETDIJ:  cpu time      1.2243: real time      1.2298
    TRIAL :  cpu time     38.0575: real time     38.3780
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     37.6595: real time     37.9828
    CHARGE:  cpu time      0.0977: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     77.6834: real time     78.3397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9749128E-05  (-0.7669636E-05)
 number of electron      12.0000000 magnetization      -0.0000316
 augmentation part        0.0008413 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       315.72565912
  -Hartree energ DENC   =      -547.11977265
  -exchange      EXHF   =        26.87283946
  -V(xc)+E(xc)   XCENC  =       -66.79050084
  PAW double counting   =     80361.38331281   -80280.63640031
  entropy T*S    EENTRO =         0.00915878
  eigenvalues    EBANDS =       -35.30580013
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95210080 eV

  energy without entropy =      -10.96125958  energy(sigma->0) =      -10.95515373
  exchange ACFDT corr.  =         0.00346748  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1465


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3970       2 -70.2754       3 -70.2611       4 -70.3837
 
 
 
 E-fermi :   2.8648     XC(G=0):  -4.7318     alpha+bet : -8.1680

 Fermi energy:         2.8648334855

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5826      1.00000
      2     -10.0095      1.00000
      3      -8.0349      1.00000
      4      -4.9574      1.00000
      5      -1.7885      1.00000
      6       2.5320      1.01977
      7       4.6065     -0.00000
      8       6.5908     -0.00000
      9       6.8185     -0.00000
     10      10.7862      0.00000
     11      11.0421      0.00000
     12      15.2899      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9732      1.00000
      2      -9.3973      1.00000
      3      -7.4215      1.00000
      4      -4.3331      1.00000
      5      -1.1870      1.00000
      6       3.0786     -0.03038
      7       5.1139     -0.00000
      8       7.0744     -0.00000
      9       7.2902     -0.00000
     10       9.8143      0.00000
     11      10.9594      0.00000
     12      11.2750      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9732      1.00000
      2      -9.3973      1.00000
      3      -7.4215      1.00000
      4      -4.3331      1.00000
      5      -1.1870      1.00000
      6       3.0786     -0.03038
      7       5.1139     -0.00000
      8       7.0744     -0.00000
      9       7.2902     -0.00000
     10       9.8143      0.00000
     11      10.9594      0.00000
     12      11.2750      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9732      1.00000
      2      -9.3973      1.00000
      3      -7.4215      1.00000
      4      -4.3331      1.00000
      5      -1.1870      1.00000
      6       3.0785     -0.03038
      7       5.1139     -0.00000
      8       7.0744     -0.00000
      9       7.2902     -0.00000
     10       9.8143      0.00000
     11      10.9594      0.00000
     12      11.2750      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1433      1.00000
      2      -7.5570      1.00000
      3      -5.5779      1.00000
      4      -2.4662      1.00000
      5       0.5838      1.00000
      6       3.4982     -0.00004
      7       4.7946     -0.00000
      8       5.4851     -0.00000
      9       6.6226     -0.00000
     10       7.1183     -0.00000
     11       8.6097      0.00000
     12       8.9140      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1433      1.00000
      2      -7.5570      1.00000
      3      -5.5779      1.00000
      4      -2.4662      1.00000
      5       0.5838      1.00000
      6       3.4982     -0.00004
      7       4.7946     -0.00000
      8       5.4851     -0.00000
      9       6.6226     -0.00000
     10       7.1183     -0.00000
     11       8.6097      0.00000
     12       8.9140      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1433      1.00000
      2      -7.5570      1.00000
      3      -5.5779      1.00000
      4      -2.4662      1.00000
      5       0.5838      1.00000
      6       3.4982     -0.00004
      7       4.7945     -0.00000
      8       5.4851     -0.00000
      9       6.6226     -0.00000
     10       7.1183     -0.00000
     11       8.6097      0.00000
     12       8.9140      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.4804      1.00000
      3      -2.5431      1.00000
      4      -1.8138      1.00000
      5      -0.3129      1.00000
      6       0.8506      1.00000
      7       2.0398      1.00000
      8       3.7366     -0.00000
      9       4.9391     -0.00000
     10       7.3788     -0.00000
     11       7.6564     -0.00000
     12       9.6211      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.4804      1.00000
      3      -2.5431      1.00000
      4      -1.8138      1.00000
      5      -0.3129      1.00000
      6       0.8506      1.00000
      7       2.0398      1.00000
      8       3.7366     -0.00000
      9       4.9391     -0.00000
     10       7.3788     -0.00000
     11       7.6564     -0.00000
     12       9.6211      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.4804      1.00000
      3      -2.5431      1.00000
      4      -1.8138      1.00000
      5      -0.3129      1.00000
      6       0.8506      1.00000
      7       2.0398      1.00000
      8       3.7366     -0.00000
      9       4.9391     -0.00000
     10       7.3788     -0.00000
     11       7.6564     -0.00000
     12       9.6212      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7538      1.00000
      2      -8.1714      1.00000
      3      -6.1928      1.00000
      4      -3.0865      1.00000
      5       0.0077      1.00000
      6       4.0637     -0.00000
      7       6.0098     -0.00000
      8       7.0547     -0.00000
      9       7.0744     -0.00000
     10       8.3261      0.00000
     11       8.3976      0.00000
     12       8.5739      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7538      1.00000
      2      -8.1714      1.00000
      3      -6.1928      1.00000
      4      -3.0865      1.00000
      5       0.0077      1.00000
      6       4.0637     -0.00000
      7       6.0098     -0.00000
      8       7.0547     -0.00000
      9       7.0744     -0.00000
     10       8.3261      0.00000
     11       8.3976      0.00000
     12       8.5739      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7538      1.00000
      2      -8.1714      1.00000
      3      -6.1928      1.00000
      4      -3.0865      1.00000
      5       0.0077      1.00000
      6       4.0637     -0.00000
      7       6.0098     -0.00000
      8       7.0547     -0.00000
      9       7.0744     -0.00000
     10       8.3261      0.00000
     11       8.3976      0.00000
     12       8.5739      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3101      1.00000
      2      -5.7134      1.00000
      3      -3.7360      1.00000
      4      -0.6732      1.00000
      5       1.1650      1.00000
      6       2.3316      1.00053
      7       3.1899     -0.02202
      8       4.7829     -0.00000
      9       5.1666     -0.00000
     10       6.4477     -0.00000
     11       7.0204     -0.00000
     12       7.9459     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3101      1.00000
      2      -5.7134      1.00000
      3      -3.7360      1.00000
      4      -0.6732      1.00000
      5       1.1650      1.00000
      6       2.3316      1.00053
      7       3.1899     -0.02202
      8       4.7829     -0.00000
      9       5.1666     -0.00000
     10       6.4477     -0.00000
     11       7.0204     -0.00000
     12       7.9459     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3101      1.00000
      2      -5.7134      1.00000
      3      -3.7360      1.00000
      4      -0.6732      1.00000
      5       1.1650      1.00000
      6       2.3316      1.00053
      7       3.1899     -0.02202
      8       4.7829     -0.00000
      9       5.1666     -0.00000
     10       6.4477     -0.00000
     11       7.0204     -0.00000
     12       7.9459     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3101      1.00000
      2      -5.7134      1.00000
      3      -3.7360      1.00000
      4      -0.6732      1.00000
      5       1.1650      1.00000
      6       2.3316      1.00053
      7       3.1899     -0.02202
      8       4.7829     -0.00000
      9       5.1666     -0.00000
     10       6.4477     -0.00000
     11       7.0204     -0.00000
     12       7.9459     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3101      1.00000
      2      -5.7134      1.00000
      3      -3.7360      1.00000
      4      -0.6732      1.00000
      5       1.1650      1.00000
      6       2.3316      1.00053
      7       3.1899     -0.02202
      8       4.7829     -0.00000
      9       5.1666     -0.00000
     10       6.4477     -0.00000
     11       7.0204     -0.00000
     12       7.9459     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3101      1.00000
      2      -5.7134      1.00000
      3      -3.7360      1.00000
      4      -0.6732      1.00000
      5       1.1650      1.00000
      6       2.3316      1.00053
      7       3.1899     -0.02202
      8       4.7829     -0.00000
      9       5.1666     -0.00000
     10       6.4477     -0.00000
     11       7.0204     -0.00000
     12       7.9459     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6414      1.00000
      2      -3.6241      1.00000
      3      -2.0873      1.00000
      4      -2.0449      1.00000
      5      -0.4250      1.00000
      6       0.4614      1.00000
      7       2.9947      0.05899
      8       3.2847     -0.00586
      9       4.7686     -0.00000
     10       5.9555     -0.00000
     11       5.9695     -0.00000
     12       6.7762     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6414      1.00000
      2      -3.6241      1.00000
      3      -2.0873      1.00000
      4      -2.0449      1.00000
      5      -0.4250      1.00000
      6       0.4614      1.00000
      7       2.9947      0.05903
      8       3.2847     -0.00586
      9       4.7686     -0.00000
     10       5.9555     -0.00000
     11       5.9695     -0.00000
     12       6.7762     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6414      1.00000
      2      -3.6241      1.00000
      3      -2.0873      1.00000
      4      -2.0449      1.00000
      5      -0.4249      1.00000
      6       0.4614      1.00000
      7       2.9946      0.05929
      8       3.2848     -0.00586
      9       4.7686     -0.00000
     10       5.9555     -0.00000
     11       5.9696     -0.00000
     12       6.7762     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2469      1.00000
      2      -2.6568      1.00000
      3      -0.7671      1.00000
      4      -0.0175      1.00000
      5      -0.0121      1.00000
      6       1.2914      1.00000
      7       1.6360      1.00000
      8       2.5167      1.01675
      9       3.7707     -0.00000
     10       4.2792     -0.00000
     11       5.5193     -0.00000
     12       6.6700     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2469      1.00000
      2      -2.6568      1.00000
      3      -0.7671      1.00000
      4      -0.0175      1.00000
      5      -0.0121      1.00000
      6       1.2914      1.00000
      7       1.6360      1.00000
      8       2.5166      1.01674
      9       3.7707     -0.00000
     10       4.2793     -0.00000
     11       5.5193     -0.00000
     12       6.6545     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2469      1.00000
      2      -2.6568      1.00000
      3      -0.7671      1.00000
      4      -0.0175      1.00000
      5      -0.0121      1.00000
      6       1.2914      1.00000
      7       1.6360      1.00000
      8       2.5166      1.01674
      9       3.7707     -0.00000
     10       4.2793     -0.00000
     11       5.5193     -0.00000
     12       6.6545     -0.00000
 Fermi energy:         2.8648334855

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5826      1.00000
      2     -10.0095      1.00000
      3      -8.0349      1.00000
      4      -4.9574      1.00000
      5      -1.7885      1.00000
      6       2.5320      1.01976
      7       4.6065     -0.00000
      8       6.5908     -0.00000
      9       6.8185     -0.00000
     10      10.7862      0.00000
     11      11.0421      0.00000
     12      15.2981      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9732      1.00000
      2      -9.3973      1.00000
      3      -7.4215      1.00000
      4      -4.3331      1.00000
      5      -1.1870      1.00000
      6       3.0785     -0.03037
      7       5.1139     -0.00000
      8       7.0744     -0.00000
      9       7.2901     -0.00000
     10       9.8143      0.00000
     11      10.9594      0.00000
     12      11.2750      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9732      1.00000
      2      -9.3973      1.00000
      3      -7.4215      1.00000
      4      -4.3331      1.00000
      5      -1.1870      1.00000
      6       3.0785     -0.03037
      7       5.1139     -0.00000
      8       7.0744     -0.00000
      9       7.2901     -0.00000
     10       9.8143      0.00000
     11      10.9594      0.00000
     12      11.2751      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9732      1.00000
      2      -9.3973      1.00000
      3      -7.4215      1.00000
      4      -4.3331      1.00000
      5      -1.1870      1.00000
      6       3.0785     -0.03037
      7       5.1139     -0.00000
      8       7.0744     -0.00000
      9       7.2901     -0.00000
     10       9.8143      0.00000
     11      10.9594      0.00000
     12      11.2750      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1433      1.00000
      2      -7.5570      1.00000
      3      -5.5779      1.00000
      4      -2.4662      1.00000
      5       0.5838      1.00000
      6       3.4982     -0.00004
      7       4.7945     -0.00000
      8       5.4851     -0.00000
      9       6.6226     -0.00000
     10       7.1183     -0.00000
     11       8.6097      0.00000
     12       8.9139      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1433      1.00000
      2      -7.5570      1.00000
      3      -5.5779      1.00000
      4      -2.4662      1.00000
      5       0.5838      1.00000
      6       3.4982     -0.00004
      7       4.7945     -0.00000
      8       5.4851     -0.00000
      9       6.6226     -0.00000
     10       7.1183     -0.00000
     11       8.6097      0.00000
     12       8.9139      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1433      1.00000
      2      -7.5570      1.00000
      3      -5.5779      1.00000
      4      -2.4662      1.00000
      5       0.5838      1.00000
      6       3.4982     -0.00004
      7       4.7945     -0.00000
      8       5.4851     -0.00000
      9       6.6226     -0.00000
     10       7.1183     -0.00000
     11       8.6097      0.00000
     12       8.9140      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.4804      1.00000
      3      -2.5431      1.00000
      4      -1.8138      1.00000
      5      -0.3129      1.00000
      6       0.8506      1.00000
      7       2.0398      1.00000
      8       3.7365     -0.00000
      9       4.9391     -0.00000
     10       7.3788     -0.00000
     11       7.6564     -0.00000
     12       9.6180      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.4804      1.00000
      3      -2.5431      1.00000
      4      -1.8138      1.00000
      5      -0.3129      1.00000
      6       0.8506      1.00000
      7       2.0398      1.00000
      8       3.7365     -0.00000
      9       4.9391     -0.00000
     10       7.3788     -0.00000
     11       7.6564     -0.00000
     12       9.6202      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.4804      1.00000
      3      -2.5431      1.00000
      4      -1.8138      1.00000
      5      -0.3130      1.00000
      6       0.8506      1.00000
      7       2.0398      1.00000
      8       3.7365     -0.00000
      9       4.9391     -0.00000
     10       7.3788     -0.00000
     11       7.6564     -0.00000
     12       9.6187      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7538      1.00000
      2      -8.1715      1.00000
      3      -6.1928      1.00000
      4      -3.0866      1.00000
      5       0.0077      1.00000
      6       4.0637     -0.00000
      7       6.0098     -0.00000
      8       7.0544     -0.00000
      9       7.0744     -0.00000
     10       8.3262      0.00000
     11       8.3980      0.00000
     12       8.5684      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7538      1.00000
      2      -8.1715      1.00000
      3      -6.1928      1.00000
      4      -3.0866      1.00000
      5       0.0077      1.00000
      6       4.0637     -0.00000
      7       6.0098     -0.00000
      8       7.0546     -0.00000
      9       7.0744     -0.00000
     10       8.3259      0.00000
     11       8.3976      0.00000
     12       8.5721      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7538      1.00000
      2      -8.1715      1.00000
      3      -6.1928      1.00000
      4      -3.0866      1.00000
      5       0.0077      1.00000
      6       4.0637     -0.00000
      7       6.0098     -0.00000
      8       7.0544     -0.00000
      9       7.0744     -0.00000
     10       8.3273      0.00000
     11       8.3987      0.00000
     12       8.5706      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3101      1.00000
      2      -5.7134      1.00000
      3      -3.7360      1.00000
      4      -0.6733      1.00000
      5       1.1650      1.00000
      6       2.3316      1.00053
      7       3.1899     -0.02203
      8       4.7829     -0.00000
      9       5.1666     -0.00000
     10       6.4477     -0.00000
     11       7.0204     -0.00000
     12       7.9459     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3101      1.00000
      2      -5.7134      1.00000
      3      -3.7360      1.00000
      4      -0.6733      1.00000
      5       1.1650      1.00000
      6       2.3316      1.00053
      7       3.1899     -0.02203
      8       4.7829     -0.00000
      9       5.1666     -0.00000
     10       6.4477     -0.00000
     11       7.0204     -0.00000
     12       7.9458     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3101      1.00000
      2      -5.7134      1.00000
      3      -3.7360      1.00000
      4      -0.6733      1.00000
      5       1.1650      1.00000
      6       2.3316      1.00053
      7       3.1899     -0.02203
      8       4.7829     -0.00000
      9       5.1666     -0.00000
     10       6.4477     -0.00000
     11       7.0204     -0.00000
     12       7.9458     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3101      1.00000
      2      -5.7134      1.00000
      3      -3.7360      1.00000
      4      -0.6733      1.00000
      5       1.1650      1.00000
      6       2.3316      1.00053
      7       3.1899     -0.02203
      8       4.7829     -0.00000
      9       5.1666     -0.00000
     10       6.4477     -0.00000
     11       7.0204     -0.00000
     12       7.9458     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3101      1.00000
      2      -5.7134      1.00000
      3      -3.7360      1.00000
      4      -0.6733      1.00000
      5       1.1650      1.00000
      6       2.3316      1.00053
      7       3.1899     -0.02203
      8       4.7829     -0.00000
      9       5.1666     -0.00000
     10       6.4477     -0.00000
     11       7.0204     -0.00000
     12       7.9458     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3101      1.00000
      2      -5.7134      1.00000
      3      -3.7360      1.00000
      4      -0.6733      1.00000
      5       1.1650      1.00000
      6       2.3316      1.00053
      7       3.1899     -0.02203
      8       4.7829     -0.00000
      9       5.1666     -0.00000
     10       6.4477     -0.00000
     11       7.0204     -0.00000
     12       7.9459     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6414      1.00000
      2      -3.6241      1.00000
      3      -2.0873      1.00000
      4      -2.0449      1.00000
      5      -0.4249      1.00000
      6       0.4614      1.00000
      7       2.9945      0.05942
      8       3.2847     -0.00586
      9       4.7686     -0.00000
     10       5.9555     -0.00000
     11       5.9695     -0.00000
     12       6.7762     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6414      1.00000
      2      -3.6241      1.00000
      3      -2.0873      1.00000
      4      -2.0449      1.00000
      5      -0.4249      1.00000
      6       0.4614      1.00000
      7       2.9945      0.05940
      8       3.2847     -0.00586
      9       4.7686     -0.00000
     10       5.9555     -0.00000
     11       5.9695     -0.00000
     12       6.7762     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6414      1.00000
      2      -3.6241      1.00000
      3      -2.0873      1.00000
      4      -2.0449      1.00000
      5      -0.4250      1.00000
      6       0.4614      1.00000
      7       2.9946      0.05927
      8       3.2847     -0.00586
      9       4.7686     -0.00000
     10       5.9555     -0.00000
     11       5.9695     -0.00000
     12       6.7762     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2469      1.00000
      2      -2.6568      1.00000
      3      -0.7671      1.00000
      4      -0.0175      1.00000
      5      -0.0121      1.00000
      6       1.2914      1.00000
      7       1.6360      1.00000
      8       2.5166      1.01673
      9       3.7707     -0.00000
     10       4.2792     -0.00000
     11       5.5192     -0.00000
     12       6.6544     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2469      1.00000
      2      -2.6568      1.00000
      3      -0.7671      1.00000
      4      -0.0175      1.00000
      5      -0.0121      1.00000
      6       1.2914      1.00000
      7       1.6360      1.00000
      8       2.5166      1.01674
      9       3.7707     -0.00000
     10       4.2792     -0.00000
     11       5.5192     -0.00000
     12       6.6544     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2469      1.00000
      2      -2.6568      1.00000
      3      -0.7671      1.00000
      4      -0.0175      1.00000
      5      -0.0121      1.00000
      6       1.2914      1.00000
      7       1.6360      1.00000
      8       2.5166      1.01674
      9       3.7707     -0.00000
     10       4.2792     -0.00000
     11       5.5192     -0.00000
     12       6.6544     -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
  8.083  13.799   0.000  -0.003  -0.000   0.000  -0.007  -0.000
 13.799  23.550   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.003  -0.004   0.000   1.880  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.772   0.000   0.000
 -0.007  -0.013   0.000   5.470  -0.000   0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.772
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799  -0.000  -0.003   0.000  -0.000  -0.007   0.000
 13.799  23.550  -0.000  -0.004   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.003  -0.004   0.000   1.880  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.772   0.000   0.000
 -0.007  -0.013   0.000   5.470  -0.000   0.000  15.780  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.393 -61.637  -0.000  -0.191  -0.000   0.000  -0.008   0.000
-61.637  32.924   0.000   0.093   0.000  -0.000   0.006  -0.000
 -0.000   0.000   2.131  -0.000  -0.000  -0.330  -0.000   0.000
 -0.191   0.093  -0.000   1.647   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.131   0.000  -0.000  -0.330
  0.000  -0.000  -0.330   0.000   0.000   0.051   0.000  -0.000
 -0.008   0.006  -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
 -0.001   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
  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      0.0014: real time      0.0014
    FORHF :  cpu time     27.7844: real time     27.9931
    FORNL :  cpu time      0.3119: real time      0.3169
    FORCOR:  cpu time      1.8604: real time      1.8714
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.686E-05 0.205E-04 0.161E+03   0.409E-13 0.245E-13 -.159E+03   0.790E-05 -.256E-04 -.112E+01
   0.139E-05 0.590E-05 0.559E+02   -.170E-12 -.995E-13 -.561E+02   -.327E-05 -.770E-05 -.259E-01
   -.852E-05 0.189E-04 -.546E+02   0.182E-12 0.112E-12 0.549E+02   0.859E-05 -.250E-04 -.241E+00
   -.135E-04 0.853E-04 -.162E+03   -.526E-13 -.327E-13 0.161E+03   0.144E-04 -.924E-04 0.140E+01
 -----------------------------------------------------------------------------------------------
   -.273E-04 0.139E-03 -.155E-01   0.721E-15 0.484E-14 0.000E+00   0.276E-04 -.151E-03 0.186E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001     -0.000000      0.134676
      1.42873      0.82488      2.33311        -0.000003      0.000002     -0.189162
      2.85746      1.64976      4.52195         0.000001     -0.000000      0.039331
      0.00000      0.00000      6.80656         0.000000     -0.000001      0.015155
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000017      0.002934


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.95210080 eV

  energy  without entropy=      -10.96125958  energy(sigma->0) =      -10.95515373
 
 d Force = 0.1133890E-01[-0.385E-02, 0.265E-01]  d Energy = 0.1200258E-01-0.664E-03
 d Force =-0.2100924E+02[-0.212E+02,-0.208E+02]  d Ewald  =-0.2100944E+02 0.203E-03


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


    POTLOK:  cpu time      1.8649: real time      1.8761


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.857E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.6210
 eigenvalue spectrum of G is 10.6210


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


    WAVPRE:  cpu time      0.0054: real time      0.0803
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0194: real time      0.0195
    POTLOK:  cpu time      1.8647: real time      1.8763
    EDDIAG:  cpu time     37.6255: real time     37.9483
    CHARGE:  cpu time      0.0980: real time      0.0991
 writing wavefunctions
     LOOP+:  cpu time    910.7428: real time    918.5363


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


    POTLOK:  cpu time      0.6423: real time      0.6479
    SETDIJ:  cpu time      1.2358: real time      1.2414
    TRIAL :  cpu time     38.0566: real time     38.3769
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0980: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     40.0362: real time     40.3697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3332500E-02  (-0.2316824E-02)
 number of electron      12.0000000 magnetization      -0.0000209
 augmentation part        0.0007068 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.42318923
  -Hartree energ DENC   =      -545.75793913
  -exchange      EXHF   =        26.86410544
  -V(xc)+E(xc)   XCENC  =       -66.79313850
  PAW double counting   =     80303.78329047   -80223.03527679
  entropy T*S    EENTRO =         0.00912880
  eigenvalues    EBANDS =       -34.35156769
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94875855 eV

  energy without entropy =      -10.95788735  energy(sigma->0) =      -10.95180149
  exchange ACFDT corr.  =         0.00341171  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6411: real time      0.6468
    SETDIJ:  cpu time      1.2361: real time      1.2417
    TRIAL :  cpu time     37.9675: real time     38.2849
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     39.9445: real time     40.2744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1680577E-02  (-0.1356728E-02)
 number of electron      12.0000000 magnetization      -0.0000197
 augmentation part        0.0007270 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.42318923
  -Hartree energ DENC   =      -545.14980907
  -exchange      EXHF   =        26.85945471
  -V(xc)+E(xc)   XCENC  =       -66.79464062
  PAW double counting   =     80316.94341097   -80236.19518969
  entropy T*S    EENTRO =         0.00911883
  eigenvalues    EBANDS =       -34.95541661
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95043913 eV

  energy without entropy =      -10.95955796  energy(sigma->0) =      -10.95347874
  exchange ACFDT corr.  =         0.00339514  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6409: real time      0.6465
    SETDIJ:  cpu time      1.2337: real time      1.2392
    TRIAL :  cpu time     38.0776: real time     38.3966
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0974: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     40.0514: real time     40.3828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8928413E-03  (-0.7217106E-03)
 number of electron      12.0000000 magnetization      -0.0000186
 augmentation part        0.0007383 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.42318923
  -Hartree energ DENC   =      -544.66803863
  -exchange      EXHF   =        26.85508845
  -V(xc)+E(xc)   XCENC  =       -66.79602831
  PAW double counting   =     80343.97243631   -80263.22412431
  entropy T*S    EENTRO =         0.00912238
  eigenvalues    EBANDS =       -35.43240668
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95133197 eV

  energy without entropy =      -10.96045435  energy(sigma->0) =      -10.95437277
  exchange ACFDT corr.  =         0.00338244  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6469
    SETDIJ:  cpu time      1.2330: real time      1.2392
    TRIAL :  cpu time     38.1443: real time     38.4638
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     40.1193: real time     40.4515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5119020E-03  (-0.4323541E-03)
 number of electron      12.0000000 magnetization      -0.0000176
 augmentation part        0.0007448 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.42318923
  -Hartree energ DENC   =      -544.60926268
  -exchange      EXHF   =        26.85336421
  -V(xc)+E(xc)   XCENC  =       -66.79655828
  PAW double counting   =     80383.32854099   -80302.58031076
  entropy T*S    EENTRO =         0.00913526
  eigenvalues    EBANDS =       -35.48936211
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95184387 eV

  energy without entropy =      -10.96097914  energy(sigma->0) =      -10.95488896
  exchange ACFDT corr.  =         0.00338183  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6418: real time      0.6475
    SETDIJ:  cpu time      1.2333: real time      1.2390
    TRIAL :  cpu time     38.0145: real time     38.3347
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     39.9894: real time     40.3221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2992366E-03  (-0.1915105E-03)
 number of electron      12.0000000 magnetization      -0.0000166
 augmentation part        0.0007528 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.42318923
  -Hartree energ DENC   =      -544.79438113
  -exchange      EXHF   =        26.85369986
  -V(xc)+E(xc)   XCENC  =       -66.79642824
  PAW double counting   =     80432.11967446   -80351.37160518
  entropy T*S    EENTRO =         0.00914712
  eigenvalues    EBANDS =       -35.30486052
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95214311 eV

  energy without entropy =      -10.96129023  energy(sigma->0) =      -10.95519215
  exchange ACFDT corr.  =         0.00338981  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6473
    SETDIJ:  cpu time      1.2315: real time      1.2373
    TRIAL :  cpu time     38.0547: real time     38.3753
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     40.0284: real time     40.3617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1202038E-03  (-0.7650492E-04)
 number of electron      12.0000000 magnetization      -0.0000155
 augmentation part        0.0007660 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.42318923
  -Hartree energ DENC   =      -544.95896760
  -exchange      EXHF   =        26.85460587
  -V(xc)+E(xc)   XCENC  =       -66.79611493
  PAW double counting   =     80483.64817238   -80402.90020698
  entropy T*S    EENTRO =         0.00915160
  eigenvalues    EBANDS =       -35.14152155
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95226332 eV

  energy without entropy =      -10.96141492  energy(sigma->0) =      -10.95531385
  exchange ACFDT corr.  =         0.00339798  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6416: real time      0.6470
    SETDIJ:  cpu time      1.2261: real time      1.2318
    TRIAL :  cpu time     37.9913: real time     38.3109
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     39.9589: real time     40.2909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5312312E-04  (-0.5573676E-04)
 number of electron      12.0000000 magnetization      -0.0000145
 augmentation part        0.0007830 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.42318923
  -Hartree energ DENC   =      -544.99694422
  -exchange      EXHF   =        26.85512048
  -V(xc)+E(xc)   XCENC  =       -66.79593444
  PAW double counting   =     80533.46525477   -80452.71738268
  entropy T*S    EENTRO =         0.00915067
  eigenvalues    EBANDS =       -35.10420435
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95231644 eV

  energy without entropy =      -10.96146711  energy(sigma->0) =      -10.95536666
  exchange ACFDT corr.  =         0.00340098  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6414: real time      0.6471
    SETDIJ:  cpu time      1.2325: real time      1.2383
    TRIAL :  cpu time     38.0310: real time     38.3539
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0985: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     40.0051: real time     40.3405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4114784E-04  (-0.3025590E-04)
 number of electron      12.0000000 magnetization      -0.0000136
 augmentation part        0.0008014 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.42318923
  -Hartree energ DENC   =      -544.94838655
  -exchange      EXHF   =        26.85511015
  -V(xc)+E(xc)   XCENC  =       -66.79593174
  PAW double counting   =     80578.05058624   -80497.30272523
  entropy T*S    EENTRO =         0.00914955
  eigenvalues    EBANDS =       -35.15278349
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95235759 eV

  energy without entropy =      -10.96150714  energy(sigma->0) =      -10.95540744
  exchange ACFDT corr.  =         0.00339990  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6413: real time      0.6470
    SETDIJ:  cpu time      1.2322: real time      1.2378
    TRIAL :  cpu time     38.0665: real time     38.3867
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     40.0403: real time     40.3729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2103818E-04  (-0.1731299E-04)
 number of electron      12.0000000 magnetization      -0.0000127
 augmentation part        0.0008189 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.42318923
  -Hartree energ DENC   =      -544.89717467
  -exchange      EXHF   =        26.85490457
  -V(xc)+E(xc)   XCENC  =       -66.79599614
  PAW double counting   =     80617.11231441   -80536.36442170
  entropy T*S    EENTRO =         0.00915074
  eigenvalues    EBANDS =       -35.20377703
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95237862 eV

  energy without entropy =      -10.96152936  energy(sigma->0) =      -10.95542887
  exchange ACFDT corr.  =         0.00339818  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6419: real time      0.6477
    SETDIJ:  cpu time      1.2270: real time      1.2326
    TRIAL :  cpu time     38.0016: real time     38.3215
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     39.9705: real time     40.3028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1363120E-04  (-0.1175131E-04)
 number of electron      12.0000000 magnetization      -0.0000119
 augmentation part        0.0008343 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.42318923
  -Hartree energ DENC   =      -544.88564593
  -exchange      EXHF   =        26.85476799
  -V(xc)+E(xc)   XCENC  =       -66.79603881
  PAW double counting   =     80651.14596299   -80570.39806878
  entropy T*S    EENTRO =         0.00915326
  eigenvalues    EBANDS =       -35.21514283
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95239226 eV

  energy without entropy =      -10.96154551  energy(sigma->0) =      -10.95544334
  exchange ACFDT corr.  =         0.00339796  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6414: real time      0.6473
    SETDIJ:  cpu time      1.2278: real time      1.2334
    TRIAL :  cpu time     38.0198: real time     38.3411
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     37.6469: real time     37.9733
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     77.6361: real time     78.2964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8491101E-05  (-0.4877519E-05)
 number of electron      12.0000000 magnetization      -0.0000112
 augmentation part        0.0008466 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.42318923
  -Hartree energ DENC   =      -544.90119992
  -exchange      EXHF   =        26.85473394
  -V(xc)+E(xc)   XCENC  =       -66.79605031
  PAW double counting   =     80680.34057963   -80599.59266283
  entropy T*S    EENTRO =         0.00915538
  eigenvalues    EBANDS =       -35.19957320
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95240075 eV

  energy without entropy =      -10.96155613  energy(sigma->0) =      -10.95545254
  exchange ACFDT corr.  =         0.00339882  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9752


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3977       2 -70.2737       3 -70.2590       4 -70.3796
 
 
 
 E-fermi :   2.8552     XC(G=0):  -4.7345     alpha+bet : -8.1680

 Fermi energy:         2.8551609920

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5605      1.00000
      2     -10.0029      1.00000
      3      -8.0274      1.00000
      4      -4.9649      1.00000
      5      -1.7904      1.00000
      6       2.5182      1.01947
      7       4.5989     -0.00000
      8       6.5863     -0.00000
      9       6.8110     -0.00000
     10      10.7850      0.00000
     11      11.0351      0.00000
     12      15.3128      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9511      1.00000
      2      -9.3908      1.00000
      3      -7.4140      1.00000
      4      -4.3406      1.00000
      5      -1.1890      1.00000
      6       3.0651     -0.02996
      7       5.1064     -0.00000
      8       7.0704     -0.00000
      9       7.2834     -0.00000
     10       9.8341      0.00000
     11      10.9604      0.00000
     12      11.2733      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9511      1.00000
      2      -9.3908      1.00000
      3      -7.4140      1.00000
      4      -4.3406      1.00000
      5      -1.1890      1.00000
      6       3.0651     -0.02996
      7       5.1064     -0.00000
      8       7.0704     -0.00000
      9       7.2834     -0.00000
     10       9.8341      0.00000
     11      10.9604      0.00000
     12      11.2733      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9511      1.00000
      2      -9.3908      1.00000
      3      -7.4140      1.00000
      4      -4.3406      1.00000
      5      -1.1890      1.00000
      6       3.0651     -0.02996
      7       5.1064     -0.00000
      8       7.0704     -0.00000
      9       7.2834     -0.00000
     10       9.8341      0.00000
     11      10.9604      0.00000
     12      11.2733      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1211      1.00000
      2      -7.5504      1.00000
      3      -5.5701      1.00000
      4      -2.4734      1.00000
      5       0.5823      1.00000
      6       3.5154     -0.00001
      7       4.7904     -0.00000
      8       5.4855     -0.00000
      9       6.6182     -0.00000
     10       7.1236     -0.00000
     11       8.6049      0.00000
     12       8.9074      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1211      1.00000
      2      -7.5504      1.00000
      3      -5.5701      1.00000
      4      -2.4734      1.00000
      5       0.5823      1.00000
      6       3.5154     -0.00001
      7       4.7904     -0.00000
      8       5.4855     -0.00000
      9       6.6182     -0.00000
     10       7.1236     -0.00000
     11       8.6049      0.00000
     12       8.9075      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1211      1.00000
      2      -7.5504      1.00000
      3      -5.5701      1.00000
      4      -2.4734      1.00000
      5       0.5823      1.00000
      6       3.5154     -0.00001
      7       4.7904     -0.00000
      8       5.4855     -0.00000
      9       6.6182     -0.00000
     10       7.1236     -0.00000
     11       8.6049      0.00000
     12       8.9075      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0601      1.00000
      2      -4.4736      1.00000
      3      -2.5344      1.00000
      4      -1.7913      1.00000
      5      -0.3080      1.00000
      6       0.8472      1.00000
      7       2.0454      1.00000
      8       3.7346     -0.00000
      9       4.9322     -0.00000
     10       7.3666     -0.00000
     11       7.6541     -0.00000
     12       9.6430      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0601      1.00000
      2      -4.4736      1.00000
      3      -2.5344      1.00000
      4      -1.7913      1.00000
      5      -0.3080      1.00000
      6       0.8472      1.00000
      7       2.0454      1.00000
      8       3.7346     -0.00000
      9       4.9322     -0.00000
     10       7.3666     -0.00000
     11       7.6541     -0.00000
     12       9.6431      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0601      1.00000
      2      -4.4736      1.00000
      3      -2.5344      1.00000
      4      -1.7913      1.00000
      5      -0.3080      1.00000
      6       0.8472      1.00000
      7       2.0454      1.00000
      8       3.7346     -0.00000
      9       4.9322     -0.00000
     10       7.3666     -0.00000
     11       7.6541     -0.00000
     12       9.6431      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7316      1.00000
      2      -8.1649      1.00000
      3      -6.1851      1.00000
      4      -3.0939      1.00000
      5       0.0057      1.00000
      6       4.0529     -0.00000
      7       6.0058     -0.00000
      8       7.0710     -0.00000
      9       7.0901     -0.00000
     10       8.3241      0.00000
     11       8.3980      0.00000
     12       8.5790      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7316      1.00000
      2      -8.1649      1.00000
      3      -6.1851      1.00000
      4      -3.0939      1.00000
      5       0.0057      1.00000
      6       4.0529     -0.00000
      7       6.0058     -0.00000
      8       7.0710     -0.00000
      9       7.0901     -0.00000
     10       8.3241      0.00000
     11       8.3980      0.00000
     12       8.5789      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7316      1.00000
      2      -8.1649      1.00000
      3      -6.1851      1.00000
      4      -3.0939      1.00000
      5       0.0057      1.00000
      6       4.0529     -0.00000
      7       6.0058     -0.00000
      8       7.0710     -0.00000
      9       7.0901     -0.00000
     10       8.3241      0.00000
     11       8.3980      0.00000
     12       8.5789      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2877      1.00000
      2      -5.7067      1.00000
      3      -3.7278      1.00000
      4      -0.6788      1.00000
      5       1.1844      1.00000
      6       2.3350      1.00075
      7       3.1926     -0.01880
      8       4.7912     -0.00000
      9       5.1839     -0.00000
     10       6.4443     -0.00000
     11       7.0172     -0.00000
     12       7.9392     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2877      1.00000
      2      -5.7067      1.00000
      3      -3.7278      1.00000
      4      -0.6788      1.00000
      5       1.1844      1.00000
      6       2.3350      1.00075
      7       3.1926     -0.01880
      8       4.7912     -0.00000
      9       5.1839     -0.00000
     10       6.4443     -0.00000
     11       7.0172     -0.00000
     12       7.9392     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2877      1.00000
      2      -5.7067      1.00000
      3      -3.7278      1.00000
      4      -0.6788      1.00000
      5       1.1844      1.00000
      6       2.3350      1.00075
      7       3.1926     -0.01880
      8       4.7912     -0.00000
      9       5.1839     -0.00000
     10       6.4443     -0.00000
     11       7.0172     -0.00000
     12       7.9392     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2877      1.00000
      2      -5.7067      1.00000
      3      -3.7278      1.00000
      4      -0.6788      1.00000
      5       1.1844      1.00000
      6       2.3350      1.00075
      7       3.1926     -0.01880
      8       4.7912     -0.00000
      9       5.1839     -0.00000
     10       6.4443     -0.00000
     11       7.0172     -0.00000
     12       7.9392     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2877      1.00000
      2      -5.7067      1.00000
      3      -3.7278      1.00000
      4      -0.6788      1.00000
      5       1.1844      1.00000
      6       2.3350      1.00075
      7       3.1926     -0.01880
      8       4.7912     -0.00000
      9       5.1839     -0.00000
     10       6.4443     -0.00000
     11       7.0172     -0.00000
     12       7.9392     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2877      1.00000
      2      -5.7067      1.00000
      3      -3.7278      1.00000
      4      -0.6788      1.00000
      5       1.1844      1.00000
      6       2.3350      1.00075
      7       3.1926     -0.01880
      8       4.7912     -0.00000
      9       5.1839     -0.00000
     10       6.4443     -0.00000
     11       7.0172     -0.00000
     12       7.9392     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6193      1.00000
      2      -3.6007      1.00000
      3      -2.0789      1.00000
      4      -2.0389      1.00000
      5      -0.4164      1.00000
      6       0.4685      1.00000
      7       2.9898      0.04825
      8       3.2810     -0.00498
      9       4.7827     -0.00000
     10       5.9550     -0.00000
     11       5.9719     -0.00000
     12       6.7762     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6193      1.00000
      2      -3.6007      1.00000
      3      -2.0789      1.00000
      4      -2.0389      1.00000
      5      -0.4164      1.00000
      6       0.4685      1.00000
      7       2.9898      0.04826
      8       3.2810     -0.00498
      9       4.7827     -0.00000
     10       5.9550     -0.00000
     11       5.9719     -0.00000
     12       6.7762     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6193      1.00000
      2      -3.6007      1.00000
      3      -2.0789      1.00000
      4      -2.0389      1.00000
      5      -0.4164      1.00000
      6       0.4685      1.00000
      7       2.9898      0.04831
      8       3.2810     -0.00498
      9       4.7827     -0.00000
     10       5.9550     -0.00000
     11       5.9719     -0.00000
     12       6.7762     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2242      1.00000
      2      -2.6499      1.00000
      3      -0.7577      1.00000
      4       0.0054      1.00000
      5       0.0099      1.00000
      6       1.2967      1.00000
      7       1.6422      1.00000
      8       2.5185      1.01949
      9       3.7713     -0.00000
     10       4.2851     -0.00000
     11       5.5172     -0.00000
     12       6.6583     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2242      1.00000
      2      -2.6499      1.00000
      3      -0.7577      1.00000
      4       0.0054      1.00000
      5       0.0099      1.00000
      6       1.2967      1.00000
      7       1.6422      1.00000
      8       2.5185      1.01949
      9       3.7713     -0.00000
     10       4.2851     -0.00000
     11       5.5172     -0.00000
     12       6.6475     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2242      1.00000
      2      -2.6499      1.00000
      3      -0.7577      1.00000
      4       0.0054      1.00000
      5       0.0099      1.00000
      6       1.2967      1.00000
      7       1.6422      1.00000
      8       2.5185      1.01949
      9       3.7713     -0.00000
     10       4.2851     -0.00000
     11       5.5172     -0.00000
     12       6.6475     -0.00000
 Fermi energy:         2.8551609920

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5606      1.00000
      2     -10.0029      1.00000
      3      -8.0274      1.00000
      4      -4.9649      1.00000
      5      -1.7904      1.00000
      6       2.5182      1.01947
      7       4.5989     -0.00000
      8       6.5863     -0.00000
      9       6.8110     -0.00000
     10      10.7850      0.00000
     11      11.0351      0.00000
     12      15.3202      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9511      1.00000
      2      -9.3908      1.00000
      3      -7.4140      1.00000
      4      -4.3406      1.00000
      5      -1.1890      1.00000
      6       3.0651     -0.02995
      7       5.1064     -0.00000
      8       7.0704     -0.00000
      9       7.2834     -0.00000
     10       9.8341      0.00000
     11      10.9604      0.00000
     12      11.2733      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9511      1.00000
      2      -9.3908      1.00000
      3      -7.4140      1.00000
      4      -4.3406      1.00000
      5      -1.1890      1.00000
      6       3.0651     -0.02995
      7       5.1064     -0.00000
      8       7.0704     -0.00000
      9       7.2834     -0.00000
     10       9.8341      0.00000
     11      10.9604      0.00000
     12      11.2734      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9511      1.00000
      2      -9.3908      1.00000
      3      -7.4140      1.00000
      4      -4.3406      1.00000
      5      -1.1890      1.00000
      6       3.0651     -0.02995
      7       5.1064     -0.00000
      8       7.0704     -0.00000
      9       7.2834     -0.00000
     10       9.8341      0.00000
     11      10.9604      0.00000
     12      11.2733      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1211      1.00000
      2      -7.5504      1.00000
      3      -5.5701      1.00000
      4      -2.4734      1.00000
      5       0.5823      1.00000
      6       3.5154     -0.00001
      7       4.7904     -0.00000
      8       5.4855     -0.00000
      9       6.6182     -0.00000
     10       7.1236     -0.00000
     11       8.6049      0.00000
     12       8.9074      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1211      1.00000
      2      -7.5504      1.00000
      3      -5.5701      1.00000
      4      -2.4734      1.00000
      5       0.5823      1.00000
      6       3.5154     -0.00001
      7       4.7904     -0.00000
      8       5.4855     -0.00000
      9       6.6182     -0.00000
     10       7.1236     -0.00000
     11       8.6049      0.00000
     12       8.9074      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1211      1.00000
      2      -7.5504      1.00000
      3      -5.5701      1.00000
      4      -2.4734      1.00000
      5       0.5823      1.00000
      6       3.5154     -0.00001
      7       4.7904     -0.00000
      8       5.4855     -0.00000
      9       6.6182     -0.00000
     10       7.1236     -0.00000
     11       8.6049      0.00000
     12       8.9074      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0601      1.00000
      2      -4.4736      1.00000
      3      -2.5344      1.00000
      4      -1.7913      1.00000
      5      -0.3080      1.00000
      6       0.8472      1.00000
      7       2.0454      1.00000
      8       3.7346     -0.00000
      9       4.9322     -0.00000
     10       7.3666     -0.00000
     11       7.6541     -0.00000
     12       9.6384      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0601      1.00000
      2      -4.4736      1.00000
      3      -2.5344      1.00000
      4      -1.7913      1.00000
      5      -0.3080      1.00000
      6       0.8472      1.00000
      7       2.0454      1.00000
      8       3.7346     -0.00000
      9       4.9322     -0.00000
     10       7.3666     -0.00000
     11       7.6541     -0.00000
     12       9.6413      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0601      1.00000
      2      -4.4736      1.00000
      3      -2.5344      1.00000
      4      -1.7913      1.00000
      5      -0.3080      1.00000
      6       0.8472      1.00000
      7       2.0454      1.00000
      8       3.7346     -0.00000
      9       4.9322     -0.00000
     10       7.3666     -0.00000
     11       7.6541     -0.00000
     12       9.6394      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7316      1.00000
      2      -8.1649      1.00000
      3      -6.1851      1.00000
      4      -3.0939      1.00000
      5       0.0057      1.00000
      6       4.0529     -0.00000
      7       6.0058     -0.00000
      8       7.0710     -0.00000
      9       7.0901     -0.00000
     10       8.3243      0.00000
     11       8.3985      0.00000
     12       8.5738      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7316      1.00000
      2      -8.1649      1.00000
      3      -6.1851      1.00000
      4      -3.0939      1.00000
      5       0.0057      1.00000
      6       4.0529     -0.00000
      7       6.0058     -0.00000
      8       7.0710     -0.00000
      9       7.0901     -0.00000
     10       8.3241      0.00000
     11       8.3980      0.00000
     12       8.5772      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7316      1.00000
      2      -8.1649      1.00000
      3      -6.1851      1.00000
      4      -3.0939      1.00000
      5       0.0057      1.00000
      6       4.0529     -0.00000
      7       6.0058     -0.00000
      8       7.0710     -0.00000
      9       7.0901     -0.00000
     10       8.3250      0.00000
     11       8.3988      0.00000
     12       8.5760      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2877      1.00000
      2      -5.7067      1.00000
      3      -3.7278      1.00000
      4      -0.6788      1.00000
      5       1.1844      1.00000
      6       2.3350      1.00075
      7       3.1926     -0.01880
      8       4.7912     -0.00000
      9       5.1839     -0.00000
     10       6.4443     -0.00000
     11       7.0172     -0.00000
     12       7.9392     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2877      1.00000
      2      -5.7067      1.00000
      3      -3.7278      1.00000
      4      -0.6788      1.00000
      5       1.1844      1.00000
      6       2.3350      1.00075
      7       3.1926     -0.01880
      8       4.7912     -0.00000
      9       5.1839     -0.00000
     10       6.4443     -0.00000
     11       7.0172     -0.00000
     12       7.9392     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2877      1.00000
      2      -5.7067      1.00000
      3      -3.7278      1.00000
      4      -0.6788      1.00000
      5       1.1844      1.00000
      6       2.3350      1.00075
      7       3.1926     -0.01880
      8       4.7912     -0.00000
      9       5.1839     -0.00000
     10       6.4443     -0.00000
     11       7.0172     -0.00000
     12       7.9392     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2877      1.00000
      2      -5.7067      1.00000
      3      -3.7278      1.00000
      4      -0.6788      1.00000
      5       1.1844      1.00000
      6       2.3350      1.00075
      7       3.1926     -0.01880
      8       4.7912     -0.00000
      9       5.1839     -0.00000
     10       6.4443     -0.00000
     11       7.0172     -0.00000
     12       7.9392     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2877      1.00000
      2      -5.7067      1.00000
      3      -3.7278      1.00000
      4      -0.6788      1.00000
      5       1.1844      1.00000
      6       2.3350      1.00075
      7       3.1926     -0.01880
      8       4.7912     -0.00000
      9       5.1839     -0.00000
     10       6.4443     -0.00000
     11       7.0172     -0.00000
     12       7.9392     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2877      1.00000
      2      -5.7067      1.00000
      3      -3.7278      1.00000
      4      -0.6788      1.00000
      5       1.1844      1.00000
      6       2.3350      1.00075
      7       3.1926     -0.01880
      8       4.7912     -0.00000
      9       5.1839     -0.00000
     10       6.4443     -0.00000
     11       7.0172     -0.00000
     12       7.9392     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6193      1.00000
      2      -3.6007      1.00000
      3      -2.0789      1.00000
      4      -2.0389      1.00000
      5      -0.4164      1.00000
      6       0.4685      1.00000
      7       2.9897      0.04839
      8       3.2810     -0.00498
      9       4.7827     -0.00000
     10       5.9550     -0.00000
     11       5.9719     -0.00000
     12       6.7762     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6193      1.00000
      2      -3.6007      1.00000
      3      -2.0789      1.00000
      4      -2.0389      1.00000
      5      -0.4164      1.00000
      6       0.4685      1.00000
      7       2.9897      0.04838
      8       3.2810     -0.00498
      9       4.7827     -0.00000
     10       5.9550     -0.00000
     11       5.9719     -0.00000
     12       6.7762     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6193      1.00000
      2      -3.6007      1.00000
      3      -2.0789      1.00000
      4      -2.0389      1.00000
      5      -0.4164      1.00000
      6       0.4685      1.00000
      7       2.9898      0.04833
      8       3.2810     -0.00498
      9       4.7827     -0.00000
     10       5.9550     -0.00000
     11       5.9718     -0.00000
     12       6.7762     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2242      1.00000
      2      -2.6499      1.00000
      3      -0.7577      1.00000
      4       0.0054      1.00000
      5       0.0099      1.00000
      6       1.2967      1.00000
      7       1.6422      1.00000
      8       2.5185      1.01948
      9       3.7712     -0.00000
     10       4.2851     -0.00000
     11       5.5172     -0.00000
     12       6.6475     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2242      1.00000
      2      -2.6499      1.00000
      3      -0.7577      1.00000
      4       0.0054      1.00000
      5       0.0099      1.00000
      6       1.2967      1.00000
      7       1.6422      1.00000
      8       2.5185      1.01949
      9       3.7713     -0.00000
     10       4.2851     -0.00000
     11       5.5172     -0.00000
     12       6.6475     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2242      1.00000
      2      -2.6499      1.00000
      3      -0.7577      1.00000
      4       0.0054      1.00000
      5       0.0099      1.00000
      6       1.2967      1.00000
      7       1.6422      1.00000
      8       2.5185      1.01949
      9       3.7713     -0.00000
     10       4.2851     -0.00000
     11       5.5172     -0.00000
     12       6.6475     -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
  8.083  13.799   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.799  23.550   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.004  -0.000   1.880  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.772  -0.000   0.000
 -0.008  -0.013  -0.000   5.470  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.772
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.799  23.550  -0.000  -0.004   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468   0.000   0.000
 -0.003  -0.004  -0.000   1.880   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.772   0.000   0.000
 -0.008  -0.013   0.000   5.470   0.000   0.000  15.780   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.392 -61.636  -0.000  -0.189  -0.000   0.000  -0.009   0.000
-61.636  32.924   0.000   0.092   0.000  -0.000   0.006  -0.000
 -0.000   0.000   2.131   0.000  -0.000  -0.330  -0.000   0.000
 -0.189   0.092   0.000   1.646   0.000   0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.131   0.000  -0.000  -0.330
  0.000  -0.000  -0.330   0.000   0.000   0.051  -0.000  -0.000
 -0.009   0.006  -0.000  -0.253  -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
 -0.000   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  -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   0.000   0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     27.8416: real time     28.0504
    FORNL :  cpu time      0.3120: real time      0.3165
    FORCOR:  cpu time      1.8608: real time      1.8720
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.167E-05 -.203E-05 0.160E+03   0.410E-13 0.247E-13 -.159E+03   -.181E-05 0.147E-05 -.112E+01
   0.678E-06 0.253E-05 0.557E+02   -.168E-12 -.991E-13 -.559E+02   -.885E-06 -.237E-05 0.284E-01
   0.173E-05 -.684E-05 -.545E+02   0.175E-12 0.115E-12 0.548E+02   -.121E-05 0.609E-05 -.280E+00
   0.275E-05 -.151E-04 -.162E+03   -.470E-13 -.357E-13 0.160E+03   -.286E-05 0.177E-04 0.137E+01
 -----------------------------------------------------------------------------------------------
   0.660E-05 -.229E-04 0.108E-01   0.721E-15 0.484E-14 0.000E+00   -.676E-05 0.228E-04 -.837E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000001      0.142260
      1.42873      0.82488      2.33311        -0.000001     -0.000001     -0.149483
      2.85746      1.64976      4.52931         0.000001     -0.000001      0.015244
      0.00000      0.00000      6.81839         0.000000      0.000002     -0.008021
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.001324


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.95240075 eV

  energy  without entropy=      -10.96155613  energy(sigma->0) =      -10.95545254
 
 d Force = 0.2430385E-03[ 0.173E-04, 0.469E-03]  d Energy = 0.2999429E-03-0.569E-04
 d Force = 0.2302470E+01[ 0.230E+01, 0.231E+01]  d Ewald  = 0.2302470E+01-0.309E-06


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


    POTLOK:  cpu time      1.8632: real time      1.8750


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.143E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.3760
 eigenvalue spectrum of G is  8.3760


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


    WAVPRE:  cpu time      0.0054: real time      0.0489
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0196: real time      0.0197
    POTLOK:  cpu time      1.8608: real time      1.8728
    EDDIAG:  cpu time     37.6974: real time     38.0240
    CHARGE:  cpu time      0.0974: real time      0.0985
 writing wavefunctions
     LOOP+:  cpu time    549.5954: real time    554.3689


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


    POTLOK:  cpu time      0.6420: real time      0.6477
    SETDIJ:  cpu time      1.2299: real time      1.2355
    TRIAL :  cpu time     37.9939: real time     38.3169
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     39.9675: real time     40.3036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6962518E-04  (-0.8200653E-04)
 number of electron      12.0000000 magnetization      -0.0000075
 augmentation part        0.0008308 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.11127625
  -Hartree energ DENC   =      -544.64209275
  -exchange      EXHF   =        26.85321118
  -V(xc)+E(xc)   XCENC  =       -66.79654567
  PAW double counting   =     80695.92587490   -80615.17778109
  entropy T*S    EENTRO =         0.00918033
  eigenvalues    EBANDS =       -35.14487684
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95232263 eV

  energy without entropy =      -10.96150296  energy(sigma->0) =      -10.95538274
  exchange ACFDT corr.  =         0.00340382  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6418: real time      0.6479
    SETDIJ:  cpu time      1.2256: real time      1.2311
    TRIAL :  cpu time     38.1109: real time     38.4317
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     40.0786: real time     40.4121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4430786E-04  (-0.2750483E-04)
 number of electron      12.0000000 magnetization      -0.0000072
 augmentation part        0.0008356 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.11127625
  -Hartree energ DENC   =      -544.61476706
  -exchange      EXHF   =        26.85295532
  -V(xc)+E(xc)   XCENC  =       -66.79661748
  PAW double counting   =     80702.99436290   -80622.24627497
  entropy T*S    EENTRO =         0.00918191
  eigenvalues    EBANDS =       -35.17191538
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95236694 eV

  energy without entropy =      -10.96154885  energy(sigma->0) =      -10.95542758
  exchange ACFDT corr.  =         0.00340479  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6411: real time      0.6468
    SETDIJ:  cpu time      1.2285: real time      1.2343
    TRIAL :  cpu time     37.9487: real time     38.2721
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     39.9184: real time     40.2544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1983998E-04  (-0.3293161E-04)
 number of electron      12.0000000 magnetization      -0.0000069
 augmentation part        0.0008414 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.11127625
  -Hartree energ DENC   =      -544.59464029
  -exchange      EXHF   =        26.85268340
  -V(xc)+E(xc)   XCENC  =       -66.79669055
  PAW double counting   =     80714.59064501   -80633.84255721
  entropy T*S    EENTRO =         0.00918300
  eigenvalues    EBANDS =       -35.19171845
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95238678 eV

  energy without entropy =      -10.96156978  energy(sigma->0) =      -10.95544778
  exchange ACFDT corr.  =         0.00340532  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6476
    SETDIJ:  cpu time      1.2241: real time      1.2297
    TRIAL :  cpu time     37.9557: real time     38.2777
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0980: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     39.9216: real time     40.2559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2083369E-04  (-0.9333851E-05)
 number of electron      12.0000000 magnetization      -0.0000066
 augmentation part        0.0008485 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.11127625
  -Hartree energ DENC   =      -544.59479811
  -exchange      EXHF   =        26.85252419
  -V(xc)+E(xc)   XCENC  =       -66.79673062
  PAW double counting   =     80729.06140575   -80648.31334126
  entropy T*S    EENTRO =         0.00918459
  eigenvalues    EBANDS =       -35.19135996
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95240761 eV

  energy without entropy =      -10.96159220  energy(sigma->0) =      -10.95546914
  exchange ACFDT corr.  =         0.00340554  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6472
    SETDIJ:  cpu time      1.2277: real time      1.2334
    TRIAL :  cpu time     38.0662: real time     38.3875
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     37.6313: real time     37.9542
    CHARGE:  cpu time      0.0977: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     77.6666: real time     78.3233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5655034E-05  (-0.8101799E-05)
 number of electron      12.0000000 magnetization      -0.0000062
 augmentation part        0.0008560 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.11127625
  -Hartree energ DENC   =      -544.60515895
  -exchange      EXHF   =        26.85246613
  -V(xc)+E(xc)   XCENC  =       -66.79673942
  PAW double counting   =     80745.48749361   -80664.73945341
  entropy T*S    EENTRO =         0.00918628
  eigenvalues    EBANDS =       -35.18092066
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95241327 eV

  energy without entropy =      -10.96159954  energy(sigma->0) =      -10.95547536
  exchange ACFDT corr.  =         0.00340615  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1330


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3877       2 -70.2677       3 -70.2621       4 -70.3895
 
 
 
 E-fermi :   2.8534     XC(G=0):  -4.7346     alpha+bet : -8.1680

 Fermi energy:         2.8534308008

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5568      1.00000
      2     -10.0027      1.00000
      3      -8.0254      1.00000
      4      -4.9656      1.00000
      5      -1.7902      1.00000
      6       2.5165      1.01932
      7       4.5981     -0.00000
      8       6.5853     -0.00000
      9       6.8109     -0.00000
     10      10.7854      0.00000
     11      11.0341      0.00000
     12      15.3171      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9473      1.00000
      2      -9.3905      1.00000
      3      -7.4120      1.00000
      4      -4.3413      1.00000
      5      -1.1887      1.00000
      6       3.0635     -0.02975
      7       5.1057     -0.00000
      8       7.0695     -0.00000
      9       7.2833     -0.00000
     10       9.8376      0.00000
     11      10.9599      0.00000
     12      11.2735      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9473      1.00000
      2      -9.3905      1.00000
      3      -7.4120      1.00000
      4      -4.3413      1.00000
      5      -1.1887      1.00000
      6       3.0635     -0.02975
      7       5.1057     -0.00000
      8       7.0695     -0.00000
      9       7.2833     -0.00000
     10       9.8376      0.00000
     11      10.9599      0.00000
     12      11.2735      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9473      1.00000
      2      -9.3905      1.00000
      3      -7.4120      1.00000
      4      -4.3413      1.00000
      5      -1.1887      1.00000
      6       3.0635     -0.02975
      7       5.1057     -0.00000
      8       7.0695     -0.00000
      9       7.2833     -0.00000
     10       9.8376      0.00000
     11      10.9599      0.00000
     12      11.2735      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1172      1.00000
      2      -7.5502      1.00000
      3      -5.5680      1.00000
      4      -2.4740      1.00000
      5       0.5826      1.00000
      6       3.5186     -0.00001
      7       4.7896     -0.00000
      8       5.4852     -0.00000
      9       6.6181     -0.00000
     10       7.1250     -0.00000
     11       8.6040      0.00000
     12       8.9072      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1172      1.00000
      2      -7.5502      1.00000
      3      -5.5680      1.00000
      4      -2.4740      1.00000
      5       0.5826      1.00000
      6       3.5186     -0.00001
      7       4.7896     -0.00000
      8       5.4852     -0.00000
      9       6.6181     -0.00000
     10       7.1250     -0.00000
     11       8.6040      0.00000
     12       8.9072      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1172      1.00000
      2      -7.5502      1.00000
      3      -5.5680      1.00000
      4      -2.4740      1.00000
      5       0.5826      1.00000
      6       3.5186     -0.00001
      7       4.7896     -0.00000
      8       5.4852     -0.00000
      9       6.6181     -0.00000
     10       7.1250     -0.00000
     11       8.6040      0.00000
     12       8.9072      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0563      1.00000
      2      -4.4734      1.00000
      3      -2.5322      1.00000
      4      -1.7874      1.00000
      5      -0.3080      1.00000
      6       0.8470      1.00000
      7       2.0470      1.00000
      8       3.7348     -0.00000
      9       4.9315     -0.00000
     10       7.3650     -0.00000
     11       7.6544     -0.00000
     12       9.6468      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0563      1.00000
      2      -4.4734      1.00000
      3      -2.5322      1.00000
      4      -1.7874      1.00000
      5      -0.3080      1.00000
      6       0.8470      1.00000
      7       2.0470      1.00000
      8       3.7348     -0.00000
      9       4.9315     -0.00000
     10       7.3650     -0.00000
     11       7.6544     -0.00000
     12       9.6469      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0563      1.00000
      2      -4.4734      1.00000
      3      -2.5322      1.00000
      4      -1.7874      1.00000
      5      -0.3080      1.00000
      6       0.8470      1.00000
      7       2.0470      1.00000
      8       3.7348     -0.00000
      9       4.9315     -0.00000
     10       7.3650     -0.00000
     11       7.6544     -0.00000
     12       9.6469      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7278      1.00000
      2      -8.1647      1.00000
      3      -6.1831      1.00000
      4      -3.0946      1.00000
      5       0.0060      1.00000
      6       4.0517     -0.00000
      7       6.0054     -0.00000
      8       7.0733     -0.00000
      9       7.0937     -0.00000
     10       8.3225      0.00000
     11       8.3987      0.00000
     12       8.5792      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7278      1.00000
      2      -8.1647      1.00000
      3      -6.1831      1.00000
      4      -3.0946      1.00000
      5       0.0060      1.00000
      6       4.0517     -0.00000
      7       6.0054     -0.00000
      8       7.0733     -0.00000
      9       7.0937     -0.00000
     10       8.3225      0.00000
     11       8.3987      0.00000
     12       8.5792      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7278      1.00000
      2      -8.1647      1.00000
      3      -6.1831      1.00000
      4      -3.0946      1.00000
      5       0.0060      1.00000
      6       4.0517     -0.00000
      7       6.0054     -0.00000
      8       7.0733     -0.00000
      9       7.0937     -0.00000
     10       8.3225      0.00000
     11       8.3987      0.00000
     12       8.5792      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2838      1.00000
      2      -5.7066      1.00000
      3      -3.7257      1.00000
      4      -0.6792      1.00000
      5       1.1878      1.00000
      6       2.3357      1.00078
      7       3.1924     -0.01874
      8       4.7933     -0.00000
      9       5.1872     -0.00000
     10       6.4435     -0.00000
     11       7.0168     -0.00000
     12       7.9384     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2838      1.00000
      2      -5.7066      1.00000
      3      -3.7257      1.00000
      4      -0.6792      1.00000
      5       1.1878      1.00000
      6       2.3357      1.00078
      7       3.1924     -0.01874
      8       4.7933     -0.00000
      9       5.1872     -0.00000
     10       6.4435     -0.00000
     11       7.0168     -0.00000
     12       7.9384     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2838      1.00000
      2      -5.7066      1.00000
      3      -3.7257      1.00000
      4      -0.6792      1.00000
      5       1.1878      1.00000
      6       2.3357      1.00078
      7       3.1924     -0.01874
      8       4.7933     -0.00000
      9       5.1872     -0.00000
     10       6.4435     -0.00000
     11       7.0168     -0.00000
     12       7.9384     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2838      1.00000
      2      -5.7066      1.00000
      3      -3.7257      1.00000
      4      -0.6792      1.00000
      5       1.1878      1.00000
      6       2.3357      1.00078
      7       3.1924     -0.01874
      8       4.7933     -0.00000
      9       5.1872     -0.00000
     10       6.4435     -0.00000
     11       7.0168     -0.00000
     12       7.9384     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2838      1.00000
      2      -5.7066      1.00000
      3      -3.7257      1.00000
      4      -0.6792      1.00000
      5       1.1878      1.00000
      6       2.3357      1.00078
      7       3.1924     -0.01874
      8       4.7933     -0.00000
      9       5.1872     -0.00000
     10       6.4435     -0.00000
     11       7.0168     -0.00000
     12       7.9384     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2838      1.00000
      2      -5.7066      1.00000
      3      -3.7257      1.00000
      4      -0.6792      1.00000
      5       1.1878      1.00000
      6       2.3357      1.00078
      7       3.1924     -0.01874
      8       4.7933     -0.00000
      9       5.1872     -0.00000
     10       6.4435     -0.00000
     11       7.0168     -0.00000
     12       7.9384     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6157      1.00000
      2      -3.5964      1.00000
      3      -2.0800      1.00000
      4      -2.0374      1.00000
      5      -0.4142      1.00000
      6       0.4705      1.00000
      7       2.9890      0.04751
      8       3.2812     -0.00491
      9       4.7853     -0.00000
     10       5.9550     -0.00000
     11       5.9727     -0.00000
     12       6.7757     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6157      1.00000
      2      -3.5965      1.00000
      3      -2.0800      1.00000
      4      -2.0374      1.00000
      5      -0.4142      1.00000
      6       0.4705      1.00000
      7       2.9890      0.04751
      8       3.2812     -0.00491
      9       4.7853     -0.00000
     10       5.9550     -0.00000
     11       5.9727     -0.00000
     12       6.7757     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6157      1.00000
      2      -3.5965      1.00000
      3      -2.0800      1.00000
      4      -2.0374      1.00000
      5      -0.4142      1.00000
      6       0.4705      1.00000
      7       2.9890      0.04753
      8       3.2812     -0.00491
      9       4.7853     -0.00000
     10       5.9550     -0.00000
     11       5.9727     -0.00000
     12       6.7757     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2203      1.00000
      2      -2.6497      1.00000
      3      -0.7555      1.00000
      4       0.0097      1.00000
      5       0.0136      1.00000
      6       1.2969      1.00000
      7       1.6421      1.00000
      8       2.5193      1.01983
      9       3.7719     -0.00000
     10       4.2869     -0.00000
     11       5.5174     -0.00000
     12       6.6558     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2203      1.00000
      2      -2.6497      1.00000
      3      -0.7555      1.00000
      4       0.0096      1.00000
      5       0.0136      1.00000
      6       1.2969      1.00000
      7       1.6421      1.00000
      8       2.5193      1.01983
      9       3.7719     -0.00000
     10       4.2869     -0.00000
     11       5.5174     -0.00000
     12       6.6467     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2203      1.00000
      2      -2.6497      1.00000
      3      -0.7555      1.00000
      4       0.0096      1.00000
      5       0.0136      1.00000
      6       1.2969      1.00000
      7       1.6421      1.00000
      8       2.5193      1.01983
      9       3.7719     -0.00000
     10       4.2869     -0.00000
     11       5.5174     -0.00000
     12       6.6467     -0.00000
 Fermi energy:         2.8534308008

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5568      1.00000
      2     -10.0027      1.00000
      3      -8.0254      1.00000
      4      -4.9656      1.00000
      5      -1.7902      1.00000
      6       2.5165      1.01932
      7       4.5981     -0.00000
      8       6.5853     -0.00000
      9       6.8109     -0.00000
     10      10.7854      0.00000
     11      11.0341      0.00000
     12      15.3243      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9473      1.00000
      2      -9.3906      1.00000
      3      -7.4120      1.00000
      4      -4.3413      1.00000
      5      -1.1888      1.00000
      6       3.0635     -0.02975
      7       5.1057     -0.00000
      8       7.0695     -0.00000
      9       7.2833     -0.00000
     10       9.8376      0.00000
     11      10.9599      0.00000
     12      11.2735      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9473      1.00000
      2      -9.3906      1.00000
      3      -7.4120      1.00000
      4      -4.3413      1.00000
      5      -1.1888      1.00000
      6       3.0635     -0.02975
      7       5.1057     -0.00000
      8       7.0695     -0.00000
      9       7.2833     -0.00000
     10       9.8376      0.00000
     11      10.9600      0.00000
     12      11.2735      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9473      1.00000
      2      -9.3906      1.00000
      3      -7.4120      1.00000
      4      -4.3413      1.00000
      5      -1.1888      1.00000
      6       3.0635     -0.02975
      7       5.1057     -0.00000
      8       7.0695     -0.00000
      9       7.2833     -0.00000
     10       9.8376      0.00000
     11      10.9599      0.00000
     12      11.2735      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1172      1.00000
      2      -7.5502      1.00000
      3      -5.5680      1.00000
      4      -2.4740      1.00000
      5       0.5826      1.00000
      6       3.5186     -0.00001
      7       4.7896     -0.00000
      8       5.4852     -0.00000
      9       6.6181     -0.00000
     10       7.1250     -0.00000
     11       8.6040      0.00000
     12       8.9072      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1172      1.00000
      2      -7.5502      1.00000
      3      -5.5680      1.00000
      4      -2.4740      1.00000
      5       0.5826      1.00000
      6       3.5186     -0.00001
      7       4.7896     -0.00000
      8       5.4852     -0.00000
      9       6.6181     -0.00000
     10       7.1250     -0.00000
     11       8.6040      0.00000
     12       8.9072      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1172      1.00000
      2      -7.5502      1.00000
      3      -5.5680      1.00000
      4      -2.4740      1.00000
      5       0.5826      1.00000
      6       3.5186     -0.00001
      7       4.7896     -0.00000
      8       5.4852     -0.00000
      9       6.6181     -0.00000
     10       7.1250     -0.00000
     11       8.6040      0.00000
     12       8.9072      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0563      1.00000
      2      -4.4734      1.00000
      3      -2.5322      1.00000
      4      -1.7874      1.00000
      5      -0.3080      1.00000
      6       0.8469      1.00000
      7       2.0470      1.00000
      8       3.7348     -0.00000
      9       4.9315     -0.00000
     10       7.3650     -0.00000
     11       7.6544     -0.00000
     12       9.6413      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0563      1.00000
      2      -4.4734      1.00000
      3      -2.5322      1.00000
      4      -1.7874      1.00000
      5      -0.3080      1.00000
      6       0.8469      1.00000
      7       2.0470      1.00000
      8       3.7348     -0.00000
      9       4.9315     -0.00000
     10       7.3650     -0.00000
     11       7.6544     -0.00000
     12       9.6448      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0563      1.00000
      2      -4.4734      1.00000
      3      -2.5322      1.00000
      4      -1.7874      1.00000
      5      -0.3080      1.00000
      6       0.8470      1.00000
      7       2.0470      1.00000
      8       3.7348     -0.00000
      9       4.9315     -0.00000
     10       7.3650     -0.00000
     11       7.6544     -0.00000
     12       9.6425      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7278      1.00000
      2      -8.1647      1.00000
      3      -6.1831      1.00000
      4      -3.0946      1.00000
      5       0.0059      1.00000
      6       4.0517     -0.00000
      7       6.0054     -0.00000
      8       7.0733     -0.00000
      9       7.0936     -0.00000
     10       8.3228      0.00000
     11       8.3993      0.00000
     12       8.5724      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7278      1.00000
      2      -8.1647      1.00000
      3      -6.1831      1.00000
      4      -3.0946      1.00000
      5       0.0059      1.00000
      6       4.0517     -0.00000
      7       6.0054     -0.00000
      8       7.0733     -0.00000
      9       7.0937     -0.00000
     10       8.3224      0.00000
     11       8.3988      0.00000
     12       8.5770      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7278      1.00000
      2      -8.1647      1.00000
      3      -6.1831      1.00000
      4      -3.0946      1.00000
      5       0.0059      1.00000
      6       4.0517     -0.00000
      7       6.0054     -0.00000
      8       7.0733     -0.00000
      9       7.0936     -0.00000
     10       8.3234      0.00000
     11       8.3996      0.00000
     12       8.5750      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2838      1.00000
      2      -5.7066      1.00000
      3      -3.7257      1.00000
      4      -0.6792      1.00000
      5       1.1878      1.00000
      6       2.3357      1.00078
      7       3.1924     -0.01874
      8       4.7933     -0.00000
      9       5.1872     -0.00000
     10       6.4435     -0.00000
     11       7.0168     -0.00000
     12       7.9384     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2838      1.00000
      2      -5.7066      1.00000
      3      -3.7257      1.00000
      4      -0.6792      1.00000
      5       1.1878      1.00000
      6       2.3357      1.00078
      7       3.1924     -0.01874
      8       4.7933     -0.00000
      9       5.1872     -0.00000
     10       6.4435     -0.00000
     11       7.0168     -0.00000
     12       7.9384     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2838      1.00000
      2      -5.7066      1.00000
      3      -3.7257      1.00000
      4      -0.6792      1.00000
      5       1.1878      1.00000
      6       2.3357      1.00078
      7       3.1924     -0.01874
      8       4.7933     -0.00000
      9       5.1872     -0.00000
     10       6.4435     -0.00000
     11       7.0168     -0.00000
     12       7.9384     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2838      1.00000
      2      -5.7066      1.00000
      3      -3.7257      1.00000
      4      -0.6792      1.00000
      5       1.1878      1.00000
      6       2.3357      1.00078
      7       3.1924     -0.01874
      8       4.7933     -0.00000
      9       5.1872     -0.00000
     10       6.4435     -0.00000
     11       7.0168     -0.00000
     12       7.9384     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2838      1.00000
      2      -5.7066      1.00000
      3      -3.7257      1.00000
      4      -0.6792      1.00000
      5       1.1878      1.00000
      6       2.3357      1.00078
      7       3.1924     -0.01874
      8       4.7933     -0.00000
      9       5.1872     -0.00000
     10       6.4435     -0.00000
     11       7.0168     -0.00000
     12       7.9384     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2838      1.00000
      2      -5.7066      1.00000
      3      -3.7257      1.00000
      4      -0.6792      1.00000
      5       1.1878      1.00000
      6       2.3357      1.00078
      7       3.1924     -0.01874
      8       4.7933     -0.00000
      9       5.1872     -0.00000
     10       6.4435     -0.00000
     11       7.0168     -0.00000
     12       7.9384     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6157      1.00000
      2      -3.5964      1.00000
      3      -2.0800      1.00000
      4      -2.0374      1.00000
      5      -0.4142      1.00000
      6       0.4705      1.00000
      7       2.9890      0.04758
      8       3.2812     -0.00491
      9       4.7853     -0.00000
     10       5.9550     -0.00000
     11       5.9727     -0.00000
     12       6.7756     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6157      1.00000
      2      -3.5964      1.00000
      3      -2.0800      1.00000
      4      -2.0374      1.00000
      5      -0.4142      1.00000
      6       0.4705      1.00000
      7       2.9890      0.04758
      8       3.2812     -0.00491
      9       4.7853     -0.00000
     10       5.9550     -0.00000
     11       5.9727     -0.00000
     12       6.7756     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6157      1.00000
      2      -3.5964      1.00000
      3      -2.0800      1.00000
      4      -2.0374      1.00000
      5      -0.4142      1.00000
      6       0.4705      1.00000
      7       2.9890      0.04756
      8       3.2812     -0.00491
      9       4.7853     -0.00000
     10       5.9550     -0.00000
     11       5.9727     -0.00000
     12       6.7756     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2203      1.00000
      2      -2.6497      1.00000
      3      -0.7555      1.00000
      4       0.0096      1.00000
      5       0.0136      1.00000
      6       1.2969      1.00000
      7       1.6421      1.00000
      8       2.5193      1.01983
      9       3.7719     -0.00000
     10       4.2868     -0.00000
     11       5.5174     -0.00000
     12       6.6466     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2203      1.00000
      2      -2.6497      1.00000
      3      -0.7555      1.00000
      4       0.0097      1.00000
      5       0.0136      1.00000
      6       1.2969      1.00000
      7       1.6421      1.00000
      8       2.5193      1.01983
      9       3.7719     -0.00000
     10       4.2868     -0.00000
     11       5.5174     -0.00000
     12       6.6467     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2203      1.00000
      2      -2.6497      1.00000
      3      -0.7555      1.00000
      4       0.0097      1.00000
      5       0.0136      1.00000
      6       1.2969      1.00000
      7       1.6421      1.00000
      8       2.5193      1.01983
      9       3.7719     -0.00000
     10       4.2868     -0.00000
     11       5.5174     -0.00000
     12       6.6467     -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
  8.083  13.798  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.798  23.549  -0.000  -0.004   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.004  -0.000   1.880  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.771  -0.000   0.000
 -0.008  -0.013  -0.000   5.470  -0.000  -0.000  15.779  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.771
 pseudopotential strength for first ion, spin component:           2
  8.083  13.798  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.798  23.549  -0.000  -0.004   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.004  -0.000   1.880  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.771  -0.000   0.000
 -0.008  -0.013  -0.000   5.470  -0.000  -0.000  15.779  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.771
 total augmentation occupancy for first ion, spin component:           1
115.403 -61.642  -0.000  -0.189  -0.000   0.000  -0.009   0.000
-61.642  32.926   0.000   0.092   0.000  -0.000   0.006  -0.000
 -0.000   0.000   2.131   0.000  -0.000  -0.330   0.000   0.000
 -0.189   0.092   0.000   1.645   0.000   0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.131   0.000  -0.000  -0.330
  0.000  -0.000  -0.330   0.000   0.000   0.051  -0.000  -0.000
 -0.009   0.006   0.000  -0.253  -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
 -0.000   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   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  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time     27.7842: real time     27.9935
    FORNL :  cpu time      0.3115: real time      0.3163
    FORCOR:  cpu time      1.8625: real time      1.8736
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.195E-05 -.898E-06 0.160E+03   0.410E-13 0.246E-13 -.159E+03   0.221E-05 0.111E-05 -.112E+01
   -.176E-05 -.754E-05 0.556E+02   -.174E-12 -.983E-13 -.558E+02   0.193E-05 0.802E-05 0.442E-01
   0.385E-07 -.659E-05 -.544E+02   0.183E-12 0.110E-12 0.547E+02   0.493E-06 0.815E-05 -.304E+00
   0.395E-05 -.800E-05 -.162E+03   -.492E-13 -.318E-13 0.160E+03   -.415E-05 0.104E-04 0.136E+01
 -----------------------------------------------------------------------------------------------
   -.117E-05 -.252E-04 0.125E-01   0.721E-15 0.484E-14 -.284E-13   0.477E-06 0.277E-04 -.205E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000001      0.146159
      1.42873      0.82488      2.33311        -0.000002     -0.000002     -0.145041
      2.85746      1.64976      4.53105         0.000001      0.000001      0.006267
      0.00000      0.00000      6.81974         0.000000      0.000002     -0.007384
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000003     -0.010026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.95241327 eV

  energy  without entropy=      -10.96159954  energy(sigma->0) =      -10.95547536
 
 d Force = 0.8316722E-05[ 0.932E-06, 0.157E-04]  d Energy = 0.1252028E-04-0.420E-05
 d Force = 0.3119130E+00[ 0.312E+00, 0.312E+00]  d Ewald  = 0.3119130E+00-0.336E-08


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


    POTLOK:  cpu time      1.8675: real time      1.8796


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.453E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.7792
 eigenvalue spectrum of G is  3.7792


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


    WAVPRE:  cpu time      0.0054: real time      0.0567
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0195: real time      0.0196
    POTLOK:  cpu time      1.8632: real time      1.8755
    EDDIAG:  cpu time     37.6586: real time     37.9824
    CHARGE:  cpu time      0.0980: real time      0.0990
 writing wavefunctions
     LOOP+:  cpu time    309.2806: real time    312.1509


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


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2303: real time      1.2363
    TRIAL :  cpu time     38.0384: real time     38.3584
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0981: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     40.0136: real time     40.3473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2880735E-04  (-0.1685696E-04)
 number of electron      12.0000000 magnetization      -0.0000040
 augmentation part        0.0008470 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       312.93128882
  -Hartree energ DENC   =      -544.46498022
  -exchange      EXHF   =        26.85166414
  -V(xc)+E(xc)   XCENC  =       -66.79699282
  PAW double counting   =     80755.47712976   -80674.72900843
  entropy T*S    EENTRO =         0.00920774
  eigenvalues    EBANDS =       -35.14012136
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95237880 eV

  energy without entropy =      -10.96158655  energy(sigma->0) =      -10.95544805
  exchange ACFDT corr.  =         0.00341289  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6413: real time      0.6467
    SETDIJ:  cpu time      1.2264: real time      1.2322
    TRIAL :  cpu time     38.0581: real time     38.3784
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     40.0256: real time     40.3583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1391678E-04  (-0.1533708E-04)
 number of electron      12.0000000 magnetization      -0.0000038
 augmentation part        0.0008506 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       312.93128882
  -Hartree energ DENC   =      -544.43787537
  -exchange      EXHF   =        26.85149250
  -V(xc)+E(xc)   XCENC  =       -66.79704107
  PAW double counting   =     80760.52737455   -80679.77924407
  entropy T*S    EENTRO =         0.00920827
  eigenvalues    EBANDS =       -35.16702898
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95239272 eV

  energy without entropy =      -10.96160099  energy(sigma->0) =      -10.95546214
  exchange ACFDT corr.  =         0.00341243  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6408: real time      0.6464
    SETDIJ:  cpu time      1.2251: real time      1.2309
    TRIAL :  cpu time     38.0086: real time     38.3294
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     39.9745: real time     40.3077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1244823E-04  (-0.1100316E-04)
 number of electron      12.0000000 magnetization      -0.0000036
 augmentation part        0.0008543 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       312.93128882
  -Hartree energ DENC   =      -544.41868473
  -exchange      EXHF   =        26.85133903
  -V(xc)+E(xc)   XCENC  =       -66.79708093
  PAW double counting   =     80768.34217950   -80687.59405098
  entropy T*S    EENTRO =         0.00920986
  eigenvalues    EBANDS =       -35.18603729
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95240517 eV

  energy without entropy =      -10.96161503  energy(sigma->0) =      -10.95547512
  exchange ACFDT corr.  =         0.00341255  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6418: real time      0.6475
    SETDIJ:  cpu time      1.2292: real time      1.2347
    TRIAL :  cpu time     38.0510: real time     38.3701
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     37.5569: real time     37.8768
    CHARGE:  cpu time      0.0976: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     77.5789: real time     78.2303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8980598E-05  (-0.6884973E-05)
 number of electron      12.0000000 magnetization      -0.0000034
 augmentation part        0.0008586 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       312.93128882
  -Hartree energ DENC   =      -544.42035169
  -exchange      EXHF   =        26.85128464
  -V(xc)+E(xc)   XCENC  =       -66.79709013
  PAW double counting   =     80777.58874025   -80696.84060486
  entropy T*S    EENTRO =         0.00921164
  eigenvalues    EBANDS =       -35.18432321
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95241415 eV

  energy without entropy =      -10.96162579  energy(sigma->0) =      -10.95548470
  exchange ACFDT corr.  =         0.00341337  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1132


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3956       2 -70.2750       3 -70.2597       4 -70.3795
 
 
 
 E-fermi :   2.8526     XC(G=0):  -4.7348     alpha+bet : -8.1680

 Fermi energy:         2.8526143564

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5561      1.00000
      2     -10.0044      1.00000
      3      -8.0248      1.00000
      4      -4.9666      1.00000
      5      -1.7907      1.00000
      6       2.5150      1.01922
      7       4.5985     -0.00000
      8       6.5854     -0.00000
      9       6.8110     -0.00000
     10      10.7857      0.00000
     11      11.0338      0.00000
     12      15.3182      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9466      1.00000
      2      -9.3923      1.00000
      3      -7.4114      1.00000
      4      -4.3423      1.00000
      5      -1.1892      1.00000
      6       3.0620     -0.02961
      7       5.1061     -0.00000
      8       7.0697     -0.00000
      9       7.2834     -0.00000
     10       9.8385      0.00000
     11      10.9581      0.00000
     12      11.2737      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9466      1.00000
      2      -9.3923      1.00000
      3      -7.4114      1.00000
      4      -4.3423      1.00000
      5      -1.1892      1.00000
      6       3.0620     -0.02961
      7       5.1061     -0.00000
      8       7.0697     -0.00000
      9       7.2834     -0.00000
     10       9.8385      0.00000
     11      10.9581      0.00000
     12      11.2737      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9466      1.00000
      2      -9.3923      1.00000
      3      -7.4114      1.00000
      4      -4.3423      1.00000
      5      -1.1892      1.00000
      6       3.0620     -0.02961
      7       5.1061     -0.00000
      8       7.0697     -0.00000
      9       7.2834     -0.00000
     10       9.8385      0.00000
     11      10.9581      0.00000
     12      11.2737      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1165      1.00000
      2      -7.5520      1.00000
      3      -5.5674      1.00000
      4      -2.4750      1.00000
      5       0.5822      1.00000
      6       3.5191     -0.00001
      7       4.7884     -0.00000
      8       5.4833     -0.00000
      9       6.6186     -0.00000
     10       7.1255     -0.00000
     11       8.6040      0.00000
     12       8.9072      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1165      1.00000
      2      -7.5520      1.00000
      3      -5.5674      1.00000
      4      -2.4750      1.00000
      5       0.5822      1.00000
      6       3.5191     -0.00001
      7       4.7884     -0.00000
      8       5.4833     -0.00000
      9       6.6186     -0.00000
     10       7.1255     -0.00000
     11       8.6040      0.00000
     12       8.9073      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1165      1.00000
      2      -7.5520      1.00000
      3      -5.5674      1.00000
      4      -2.4750      1.00000
      5       0.5822      1.00000
      6       3.5191     -0.00001
      7       4.7884     -0.00000
      8       5.4833     -0.00000
      9       6.6186     -0.00000
     10       7.1255     -0.00000
     11       8.6040      0.00000
     12       8.9073      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0555      1.00000
      2      -4.4752      1.00000
      3      -2.5317      1.00000
      4      -1.7866      1.00000
      5      -0.3097      1.00000
      6       0.8462      1.00000
      7       2.0473      1.00000
      8       3.7345     -0.00000
      9       4.9304     -0.00000
     10       7.3636     -0.00000
     11       7.6540     -0.00000
     12       9.6475      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0555      1.00000
      2      -4.4752      1.00000
      3      -2.5317      1.00000
      4      -1.7866      1.00000
      5      -0.3097      1.00000
      6       0.8462      1.00000
      7       2.0473      1.00000
      8       3.7345     -0.00000
      9       4.9304     -0.00000
     10       7.3636     -0.00000
     11       7.6540     -0.00000
     12       9.6476      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0555      1.00000
      2      -4.4752      1.00000
      3      -2.5317      1.00000
      4      -1.7866      1.00000
      5      -0.3097      1.00000
      6       0.8462      1.00000
      7       2.0473      1.00000
      8       3.7345     -0.00000
      9       4.9304     -0.00000
     10       7.3636     -0.00000
     11       7.6540     -0.00000
     12       9.6477      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7270      1.00000
      2      -8.1664      1.00000
      3      -6.1825      1.00000
      4      -3.0956      1.00000
      5       0.0055      1.00000
      6       4.0505     -0.00000
      7       6.0057     -0.00000
      8       7.0744     -0.00000
      9       7.0941     -0.00000
     10       8.3227      0.00000
     11       8.3973      0.00000
     12       8.5771      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7270      1.00000
      2      -8.1664      1.00000
      3      -6.1825      1.00000
      4      -3.0956      1.00000
      5       0.0055      1.00000
      6       4.0505     -0.00000
      7       6.0057     -0.00000
      8       7.0744     -0.00000
      9       7.0941     -0.00000
     10       8.3227      0.00000
     11       8.3973      0.00000
     12       8.5771      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7270      1.00000
      2      -8.1664      1.00000
      3      -6.1825      1.00000
      4      -3.0956      1.00000
      5       0.0055      1.00000
      6       4.0505     -0.00000
      7       6.0057     -0.00000
      8       7.0744     -0.00000
      9       7.0941     -0.00000
     10       8.3227      0.00000
     11       8.3973      0.00000
     12       8.5771      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2831      1.00000
      2      -5.7084      1.00000
      3      -3.7251      1.00000
      4      -0.6801      1.00000
      5       1.1883      1.00000
      6       2.3354      1.00080
      7       3.1908     -0.01876
      8       4.7938     -0.00000
      9       5.1876     -0.00000
     10       6.4423     -0.00000
     11       7.0151     -0.00000
     12       7.9372     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2831      1.00000
      2      -5.7084      1.00000
      3      -3.7251      1.00000
      4      -0.6801      1.00000
      5       1.1883      1.00000
      6       2.3354      1.00080
      7       3.1908     -0.01876
      8       4.7938     -0.00000
      9       5.1876     -0.00000
     10       6.4423     -0.00000
     11       7.0151     -0.00000
     12       7.9372     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2831      1.00000
      2      -5.7084      1.00000
      3      -3.7251      1.00000
      4      -0.6801      1.00000
      5       1.1883      1.00000
      6       2.3354      1.00080
      7       3.1908     -0.01876
      8       4.7938     -0.00000
      9       5.1876     -0.00000
     10       6.4423     -0.00000
     11       7.0151     -0.00000
     12       7.9372     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2831      1.00000
      2      -5.7084      1.00000
      3      -3.7251      1.00000
      4      -0.6801      1.00000
      5       1.1883      1.00000
      6       2.3354      1.00080
      7       3.1908     -0.01876
      8       4.7938     -0.00000
      9       5.1876     -0.00000
     10       6.4423     -0.00000
     11       7.0151     -0.00000
     12       7.9372     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2831      1.00000
      2      -5.7084      1.00000
      3      -3.7251      1.00000
      4      -0.6801      1.00000
      5       1.1883      1.00000
      6       2.3354      1.00080
      7       3.1908     -0.01876
      8       4.7938     -0.00000
      9       5.1876     -0.00000
     10       6.4423     -0.00000
     11       7.0151     -0.00000
     12       7.9372     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2831      1.00000
      2      -5.7084      1.00000
      3      -3.7251      1.00000
      4      -0.6801      1.00000
      5       1.1883      1.00000
      6       2.3354      1.00080
      7       3.1908     -0.01876
      8       4.7938     -0.00000
      9       5.1876     -0.00000
     10       6.4423     -0.00000
     11       7.0151     -0.00000
     12       7.9372     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5954      1.00000
      3      -2.0810      1.00000
      4      -2.0400      1.00000
      5      -0.4138      1.00000
      6       0.4712      1.00000
      7       2.9882      0.04710
      8       3.2803     -0.00484
      9       4.7853     -0.00000
     10       5.9556     -0.00000
     11       5.9717     -0.00000
     12       6.7740     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5954      1.00000
      3      -2.0810      1.00000
      4      -2.0400      1.00000
      5      -0.4138      1.00000
      6       0.4712      1.00000
      7       2.9882      0.04710
      8       3.2803     -0.00484
      9       4.7853     -0.00000
     10       5.9556     -0.00000
     11       5.9717     -0.00000
     12       6.7740     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5954      1.00000
      3      -2.0810      1.00000
      4      -2.0400      1.00000
      5      -0.4138      1.00000
      6       0.4712      1.00000
      7       2.9882      0.04711
      8       3.2803     -0.00484
      9       4.7853     -0.00000
     10       5.9556     -0.00000
     11       5.9717     -0.00000
     12       6.7740     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2195      1.00000
      2      -2.6516      1.00000
      3      -0.7549      1.00000
      4       0.0104      1.00000
      5       0.0144      1.00000
      6       1.2947      1.00000
      7       1.6410      1.00000
      8       2.5191      1.02007
      9       3.7715     -0.00000
     10       4.2875     -0.00000
     11       5.5171     -0.00000
     12       6.6546     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2195      1.00000
      2      -2.6516      1.00000
      3      -0.7549      1.00000
      4       0.0104      1.00000
      5       0.0144      1.00000
      6       1.2947      1.00000
      7       1.6410      1.00000
      8       2.5191      1.02007
      9       3.7715     -0.00000
     10       4.2875     -0.00000
     11       5.5171     -0.00000
     12       6.6459     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2195      1.00000
      2      -2.6516      1.00000
      3      -0.7549      1.00000
      4       0.0104      1.00000
      5       0.0144      1.00000
      6       1.2947      1.00000
      7       1.6410      1.00000
      8       2.5191      1.02007
      9       3.7715     -0.00000
     10       4.2875     -0.00000
     11       5.5171     -0.00000
     12       6.6459     -0.00000
 Fermi energy:         2.8526143564

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5561      1.00000
      2     -10.0044      1.00000
      3      -8.0248      1.00000
      4      -4.9666      1.00000
      5      -1.7907      1.00000
      6       2.5150      1.01922
      7       4.5985     -0.00000
      8       6.5854     -0.00000
      9       6.8110     -0.00000
     10      10.7857      0.00000
     11      11.0338      0.00000
     12      15.3251      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9466      1.00000
      2      -9.3923      1.00000
      3      -7.4114      1.00000
      4      -4.3423      1.00000
      5      -1.1892      1.00000
      6       3.0620     -0.02961
      7       5.1061     -0.00000
      8       7.0697     -0.00000
      9       7.2834     -0.00000
     10       9.8385      0.00000
     11      10.9581      0.00000
     12      11.2737      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9466      1.00000
      2      -9.3923      1.00000
      3      -7.4114      1.00000
      4      -4.3423      1.00000
      5      -1.1892      1.00000
      6       3.0620     -0.02961
      7       5.1061     -0.00000
      8       7.0697     -0.00000
      9       7.2834     -0.00000
     10       9.8385      0.00000
     11      10.9581      0.00000
     12      11.2738      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9466      1.00000
      2      -9.3923      1.00000
      3      -7.4114      1.00000
      4      -4.3423      1.00000
      5      -1.1892      1.00000
      6       3.0620     -0.02961
      7       5.1061     -0.00000
      8       7.0697     -0.00000
      9       7.2834     -0.00000
     10       9.8385      0.00000
     11      10.9581      0.00000
     12      11.2737      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1165      1.00000
      2      -7.5520      1.00000
      3      -5.5674      1.00000
      4      -2.4750      1.00000
      5       0.5822      1.00000
      6       3.5191     -0.00001
      7       4.7884     -0.00000
      8       5.4833     -0.00000
      9       6.6186     -0.00000
     10       7.1255     -0.00000
     11       8.6040      0.00000
     12       8.9072      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1165      1.00000
      2      -7.5520      1.00000
      3      -5.5674      1.00000
      4      -2.4750      1.00000
      5       0.5822      1.00000
      6       3.5191     -0.00001
      7       4.7884     -0.00000
      8       5.4833     -0.00000
      9       6.6186     -0.00000
     10       7.1255     -0.00000
     11       8.6040      0.00000
     12       8.9072      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1165      1.00000
      2      -7.5520      1.00000
      3      -5.5674      1.00000
      4      -2.4750      1.00000
      5       0.5822      1.00000
      6       3.5191     -0.00001
      7       4.7884     -0.00000
      8       5.4833     -0.00000
      9       6.6186     -0.00000
     10       7.1255     -0.00000
     11       8.6040      0.00000
     12       8.9072      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0555      1.00000
      2      -4.4752      1.00000
      3      -2.5317      1.00000
      4      -1.7866      1.00000
      5      -0.3097      1.00000
      6       0.8462      1.00000
      7       2.0473      1.00000
      8       3.7345     -0.00000
      9       4.9304     -0.00000
     10       7.3636     -0.00000
     11       7.6540     -0.00000
     12       9.6412      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0555      1.00000
      2      -4.4752      1.00000
      3      -2.5317      1.00000
      4      -1.7866      1.00000
      5      -0.3097      1.00000
      6       0.8462      1.00000
      7       2.0473      1.00000
      8       3.7345     -0.00000
      9       4.9304     -0.00000
     10       7.3636     -0.00000
     11       7.6540     -0.00000
     12       9.6452      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0555      1.00000
      2      -4.4752      1.00000
      3      -2.5317      1.00000
      4      -1.7866      1.00000
      5      -0.3097      1.00000
      6       0.8462      1.00000
      7       2.0473      1.00000
      8       3.7345     -0.00000
      9       4.9304     -0.00000
     10       7.3636     -0.00000
     11       7.6540     -0.00000
     12       9.6425      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7270      1.00000
      2      -8.1664      1.00000
      3      -6.1825      1.00000
      4      -3.0956      1.00000
      5       0.0055      1.00000
      6       4.0505     -0.00000
      7       6.0057     -0.00000
      8       7.0744     -0.00000
      9       7.0940     -0.00000
     10       8.3229      0.00000
     11       8.3977      0.00000
     12       8.5719      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7270      1.00000
      2      -8.1664      1.00000
      3      -6.1825      1.00000
      4      -3.0956      1.00000
      5       0.0055      1.00000
      6       4.0505     -0.00000
      7       6.0057     -0.00000
      8       7.0744     -0.00000
      9       7.0941     -0.00000
     10       8.3227      0.00000
     11       8.3973      0.00000
     12       8.5753      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7270      1.00000
      2      -8.1664      1.00000
      3      -6.1825      1.00000
      4      -3.0956      1.00000
      5       0.0055      1.00000
      6       4.0505     -0.00000
      7       6.0057     -0.00000
      8       7.0744     -0.00000
      9       7.0940     -0.00000
     10       8.3235      0.00000
     11       8.3979      0.00000
     12       8.5743      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2831      1.00000
      2      -5.7084      1.00000
      3      -3.7251      1.00000
      4      -0.6801      1.00000
      5       1.1883      1.00000
      6       2.3354      1.00080
      7       3.1908     -0.01876
      8       4.7938     -0.00000
      9       5.1876     -0.00000
     10       6.4423     -0.00000
     11       7.0151     -0.00000
     12       7.9372     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2831      1.00000
      2      -5.7084      1.00000
      3      -3.7251      1.00000
      4      -0.6801      1.00000
      5       1.1883      1.00000
      6       2.3354      1.00080
      7       3.1908     -0.01876
      8       4.7938     -0.00000
      9       5.1876     -0.00000
     10       6.4423     -0.00000
     11       7.0151     -0.00000
     12       7.9372     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2831      1.00000
      2      -5.7084      1.00000
      3      -3.7251      1.00000
      4      -0.6801      1.00000
      5       1.1883      1.00000
      6       2.3354      1.00080
      7       3.1908     -0.01876
      8       4.7938     -0.00000
      9       5.1876     -0.00000
     10       6.4423     -0.00000
     11       7.0151     -0.00000
     12       7.9372     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2831      1.00000
      2      -5.7084      1.00000
      3      -3.7251      1.00000
      4      -0.6801      1.00000
      5       1.1883      1.00000
      6       2.3354      1.00080
      7       3.1908     -0.01876
      8       4.7938     -0.00000
      9       5.1876     -0.00000
     10       6.4423     -0.00000
     11       7.0151     -0.00000
     12       7.9372     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2831      1.00000
      2      -5.7084      1.00000
      3      -3.7251      1.00000
      4      -0.6801      1.00000
      5       1.1883      1.00000
      6       2.3354      1.00080
      7       3.1908     -0.01876
      8       4.7938     -0.00000
      9       5.1876     -0.00000
     10       6.4423     -0.00000
     11       7.0151     -0.00000
     12       7.9372     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2831      1.00000
      2      -5.7084      1.00000
      3      -3.7251      1.00000
      4      -0.6801      1.00000
      5       1.1883      1.00000
      6       2.3354      1.00080
      7       3.1908     -0.01876
      8       4.7938     -0.00000
      9       5.1876     -0.00000
     10       6.4423     -0.00000
     11       7.0151     -0.00000
     12       7.9372     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5954      1.00000
      3      -2.0810      1.00000
      4      -2.0400      1.00000
      5      -0.4138      1.00000
      6       0.4712      1.00000
      7       2.9882      0.04713
      8       3.2803     -0.00484
      9       4.7853     -0.00000
     10       5.9556     -0.00000
     11       5.9717     -0.00000
     12       6.7740     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5954      1.00000
      3      -2.0810      1.00000
      4      -2.0400      1.00000
      5      -0.4138      1.00000
      6       0.4712      1.00000
      7       2.9882      0.04713
      8       3.2802     -0.00484
      9       4.7853     -0.00000
     10       5.9556     -0.00000
     11       5.9717     -0.00000
     12       6.7740     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6151      1.00000
      2      -3.5954      1.00000
      3      -2.0810      1.00000
      4      -2.0400      1.00000
      5      -0.4138      1.00000
      6       0.4712      1.00000
      7       2.9882      0.04712
      8       3.2803     -0.00484
      9       4.7853     -0.00000
     10       5.9556     -0.00000
     11       5.9717     -0.00000
     12       6.7740     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2195      1.00000
      2      -2.6516      1.00000
      3      -0.7549      1.00000
      4       0.0104      1.00000
      5       0.0144      1.00000
      6       1.2947      1.00000
      7       1.6410      1.00000
      8       2.5190      1.02007
      9       3.7715     -0.00000
     10       4.2875     -0.00000
     11       5.5171     -0.00000
     12       6.6459     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2195      1.00000
      2      -2.6516      1.00000
      3      -0.7549      1.00000
      4       0.0104      1.00000
      5       0.0144      1.00000
      6       1.2947      1.00000
      7       1.6410      1.00000
      8       2.5190      1.02007
      9       3.7715     -0.00000
     10       4.2875     -0.00000
     11       5.5171     -0.00000
     12       6.6459     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2195      1.00000
      2      -2.6516      1.00000
      3      -0.7549      1.00000
      4       0.0104      1.00000
      5       0.0144      1.00000
      6       1.2947      1.00000
      7       1.6410      1.00000
      8       2.5190      1.02007
      9       3.7715     -0.00000
     10       4.2875     -0.00000
     11       5.5171     -0.00000
     12       6.6459     -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
  8.083  13.799   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.799  23.550   0.000  -0.004   0.000  -0.000  -0.013   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.003  -0.004   0.000   1.880   0.000   0.000   5.470  -0.000
  0.000   0.000   0.000   0.000   1.879   0.000  -0.000   5.468
  0.000  -0.000   5.468   0.000   0.000  15.772  -0.000   0.000
 -0.008  -0.013   0.000   5.470  -0.000  -0.000  15.780  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.772
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.799  23.550   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.003  -0.004   0.000   1.880  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.772  -0.000   0.000
 -0.008  -0.013   0.000   5.470  -0.000  -0.000  15.780  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.412 -61.647  -0.000  -0.189  -0.000   0.000  -0.009   0.000
-61.647  32.929   0.000   0.092   0.000  -0.000   0.006  -0.000
 -0.000   0.000   2.131  -0.000  -0.000  -0.330   0.000   0.000
 -0.189   0.092  -0.000   1.645   0.000   0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.131   0.000  -0.000  -0.330
  0.000  -0.000  -0.330   0.000   0.000   0.051  -0.000  -0.000
 -0.009   0.006   0.000  -0.253  -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
 -0.000   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   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  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     27.7317: real time     27.9407
    FORNL :  cpu time      0.3129: real time      0.3176
    FORCOR:  cpu time      1.8689: real time      1.8800
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.326E-06 -.320E-05 0.160E+03   0.411E-13 0.247E-13 -.159E+03   0.342E-07 0.382E-05 -.112E+01
   -.390E-05 -.569E-05 0.556E+02   -.167E-12 -.978E-13 -.558E+02   0.399E-05 0.632E-05 0.545E-01
   0.339E-06 -.590E-05 -.544E+02   0.175E-12 0.108E-12 0.547E+02   0.379E-06 0.609E-05 -.328E+00
   0.426E-05 -.108E-04 -.162E+03   -.482E-13 -.303E-13 0.160E+03   -.459E-05 0.130E-04 0.136E+01
 -----------------------------------------------------------------------------------------------
   -.404E-06 -.279E-04 0.219E-01   0.721E-15 0.484E-14 0.284E-13   -.181E-06 0.293E-04 -.347E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.145407
      1.42873      0.82488      2.33311        -0.000001     -0.000001     -0.136340
      2.85746      1.64976      4.53233         0.000001     -0.000000     -0.002012
      0.00000      0.00000      6.82043        -0.000001      0.000001     -0.007056
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000002     -0.015583


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.95241415 eV

  energy  without entropy=      -10.96162579  energy(sigma->0) =      -10.95548470
 
 d Force =-0.2199907E-05[-0.741E-05, 0.301E-05]  d Energy = 0.8832285E-06-0.308E-05
 d Force = 0.1799874E+00[ 0.180E+00, 0.180E+00]  d Ewald  = 0.1799874E+00-0.126E-08


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


    POTLOK:  cpu time      1.8696: real time      1.8805


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.260E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.1487
 eigenvalue spectrum of G is  3.1487


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


    WAVPRE:  cpu time      0.0054: real time      0.0565
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0195: real time      0.0196
    POTLOK:  cpu time      1.8688: real time      1.8804
    EDDIAG:  cpu time     37.5776: real time     37.8983
    CHARGE:  cpu time      0.0977: real time      0.0988
 writing wavefunctions
     LOOP+:  cpu time    269.2021: real time    271.6947


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


    POTLOK:  cpu time      0.6413: real time      0.6477
    SETDIJ:  cpu time      1.2274: real time      1.2329
    TRIAL :  cpu time     37.9975: real time     38.3177
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0983: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     39.9683: real time     40.3021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1140671E-04  (-0.1675191E-04)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part        0.0008633 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.02470556
  -Hartree energ DENC   =      -544.52380410
  -exchange      EXHF   =        26.85169826
  -V(xc)+E(xc)   XCENC  =       -66.79694246
  PAW double counting   =     80791.50209691   -80710.75405781
  entropy T*S    EENTRO =         0.00921589
  eigenvalues    EBANDS =       -35.17476148
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95241658 eV

  energy without entropy =      -10.96163246  energy(sigma->0) =      -10.95548854
  exchange ACFDT corr.  =         0.00341699  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6416: real time      0.6472
    SETDIJ:  cpu time      1.2270: real time      1.2326
    TRIAL :  cpu time     38.0260: real time     38.3452
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     37.6374: real time     37.9600
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     77.6320: real time     78.2861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6948118E-05  (-0.7918602E-06)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part        0.0008660 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.02470556
  -Hartree energ DENC   =      -544.52038829
  -exchange      EXHF   =        26.85183754
  -V(xc)+E(xc)   XCENC  =       -66.79692516
  PAW double counting   =     80795.13542969   -80714.38739680
  entropy T*S    EENTRO =         0.00921577
  eigenvalues    EBANDS =       -35.17825866
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95242352 eV

  energy without entropy =      -10.96163929  energy(sigma->0) =      -10.95549545
  exchange ACFDT corr.  =         0.00341754  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8639


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4019       2 -70.2733       3 -70.2543       4 -70.3773
 
 
 
 E-fermi :   2.8527     XC(G=0):  -4.7347     alpha+bet : -8.1680

 Fermi energy:         2.8527370033

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5544      1.00000
      2     -10.0048      1.00000
      3      -8.0250      1.00000
      4      -4.9659      1.00000
      5      -1.7902      1.00000
      6       2.5157      1.01920
      7       4.5982     -0.00000
      8       6.5851     -0.00000
      9       6.8109     -0.00000
     10      10.7854      0.00000
     11      11.0339      0.00000
     12      15.3201      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9449      1.00000
      2      -9.3926      1.00000
      3      -7.4116      1.00000
      4      -4.3416      1.00000
      5      -1.1887      1.00000
      6       3.0627     -0.02957
      7       5.1057     -0.00000
      8       7.0694     -0.00000
      9       7.2833     -0.00000
     10       9.8400      0.00000
     11      10.9580      0.00000
     12      11.2735      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9449      1.00000
      2      -9.3926      1.00000
      3      -7.4116      1.00000
      4      -4.3416      1.00000
      5      -1.1887      1.00000
      6       3.0627     -0.02957
      7       5.1057     -0.00000
      8       7.0694     -0.00000
      9       7.2833     -0.00000
     10       9.8400      0.00000
     11      10.9580      0.00000
     12      11.2735      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9449      1.00000
      2      -9.3926      1.00000
      3      -7.4116      1.00000
      4      -4.3416      1.00000
      5      -1.1887      1.00000
      6       3.0627     -0.02957
      7       5.1057     -0.00000
      8       7.0694     -0.00000
      9       7.2833     -0.00000
     10       9.8400      0.00000
     11      10.9580      0.00000
     12      11.2735      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1148      1.00000
      2      -7.5523      1.00000
      3      -5.5676      1.00000
      4      -2.4743      1.00000
      5       0.5827      1.00000
      6       3.5206     -0.00001
      7       4.7888     -0.00000
      8       5.4835     -0.00000
      9       6.6185     -0.00000
     10       7.1252     -0.00000
     11       8.6038      0.00000
     12       8.9072      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1148      1.00000
      2      -7.5523      1.00000
      3      -5.5676      1.00000
      4      -2.4743      1.00000
      5       0.5827      1.00000
      6       3.5206     -0.00001
      7       4.7888     -0.00000
      8       5.4835     -0.00000
      9       6.6185     -0.00000
     10       7.1252     -0.00000
     11       8.6038      0.00000
     12       8.9072      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1148      1.00000
      2      -7.5523      1.00000
      3      -5.5676      1.00000
      4      -2.4743      1.00000
      5       0.5827      1.00000
      6       3.5206     -0.00001
      7       4.7888     -0.00000
      8       5.4835     -0.00000
      9       6.6185     -0.00000
     10       7.1252     -0.00000
     11       8.6038      0.00000
     12       8.9072      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -4.4755      1.00000
      3      -2.5318      1.00000
      4      -1.7849      1.00000
      5      -0.3099      1.00000
      6       0.8465      1.00000
      7       2.0472      1.00000
      8       3.7349     -0.00000
      9       4.9312     -0.00000
     10       7.3643     -0.00000
     11       7.6544     -0.00000
     12       9.6493      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -4.4755      1.00000
      3      -2.5318      1.00000
      4      -1.7849      1.00000
      5      -0.3099      1.00000
      6       0.8465      1.00000
      7       2.0472      1.00000
      8       3.7349     -0.00000
      9       4.9312     -0.00000
     10       7.3643     -0.00000
     11       7.6544     -0.00000
     12       9.6494      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -4.4755      1.00000
      3      -2.5318      1.00000
      4      -1.7849      1.00000
      5      -0.3099      1.00000
      6       0.8465      1.00000
      7       2.0472      1.00000
      8       3.7349     -0.00000
      9       4.9312     -0.00000
     10       7.3643     -0.00000
     11       7.6544     -0.00000
     12       9.6495      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7254      1.00000
      2      -8.1667      1.00000
      3      -6.1827      1.00000
      4      -3.0949      1.00000
      5       0.0060      1.00000
      6       4.0512     -0.00000
      7       6.0056     -0.00000
      8       7.0755     -0.00000
      9       7.0952     -0.00000
     10       8.3231      0.00000
     11       8.3973      0.00000
     12       8.5770      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7254      1.00000
      2      -8.1667      1.00000
      3      -6.1827      1.00000
      4      -3.0949      1.00000
      5       0.0060      1.00000
      6       4.0512     -0.00000
      7       6.0056     -0.00000
      8       7.0755     -0.00000
      9       7.0952     -0.00000
     10       8.3231      0.00000
     11       8.3973      0.00000
     12       8.5769      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7254      1.00000
      2      -8.1667      1.00000
      3      -6.1827      1.00000
      4      -3.0949      1.00000
      5       0.0060      1.00000
      6       4.0512     -0.00000
      7       6.0056     -0.00000
      8       7.0755     -0.00000
      9       7.0952     -0.00000
     10       8.3231      0.00000
     11       8.3973      0.00000
     12       8.5769      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2814      1.00000
      2      -5.7086      1.00000
      3      -3.7253      1.00000
      4      -0.6794      1.00000
      5       1.1898      1.00000
      6       2.3356      1.00079
      7       3.1908     -0.01886
      8       4.7937     -0.00000
      9       5.1891     -0.00000
     10       6.4425     -0.00000
     11       7.0154     -0.00000
     12       7.9378     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2814      1.00000
      2      -5.7086      1.00000
      3      -3.7253      1.00000
      4      -0.6794      1.00000
      5       1.1898      1.00000
      6       2.3356      1.00079
      7       3.1908     -0.01886
      8       4.7937     -0.00000
      9       5.1891     -0.00000
     10       6.4425     -0.00000
     11       7.0154     -0.00000
     12       7.9378     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2814      1.00000
      2      -5.7086      1.00000
      3      -3.7253      1.00000
      4      -0.6794      1.00000
      5       1.1898      1.00000
      6       2.3356      1.00079
      7       3.1908     -0.01886
      8       4.7937     -0.00000
      9       5.1891     -0.00000
     10       6.4425     -0.00000
     11       7.0154     -0.00000
     12       7.9378     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2814      1.00000
      2      -5.7086      1.00000
      3      -3.7253      1.00000
      4      -0.6794      1.00000
      5       1.1898      1.00000
      6       2.3356      1.00079
      7       3.1908     -0.01886
      8       4.7937     -0.00000
      9       5.1891     -0.00000
     10       6.4425     -0.00000
     11       7.0154     -0.00000
     12       7.9378     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2814      1.00000
      2      -5.7086      1.00000
      3      -3.7253      1.00000
      4      -0.6794      1.00000
      5       1.1898      1.00000
      6       2.3356      1.00079
      7       3.1908     -0.01886
      8       4.7937     -0.00000
      9       5.1891     -0.00000
     10       6.4425     -0.00000
     11       7.0154     -0.00000
     12       7.9378     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2814      1.00000
      2      -5.7086      1.00000
      3      -3.7253      1.00000
      4      -0.6794      1.00000
      5       1.1898      1.00000
      6       2.3356      1.00079
      7       3.1908     -0.01886
      8       4.7937     -0.00000
      9       5.1891     -0.00000
     10       6.4425     -0.00000
     11       7.0154     -0.00000
     12       7.9378     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6134      1.00000
      2      -3.5937      1.00000
      3      -2.0806      1.00000
      4      -2.0410      1.00000
      5      -0.4141      1.00000
      6       0.4710      1.00000
      7       2.9885      0.04743
      8       3.2815     -0.00490
      9       4.7866     -0.00000
     10       5.9561     -0.00000
     11       5.9715     -0.00000
     12       6.7742     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6134      1.00000
      2      -3.5937      1.00000
      3      -2.0806      1.00000
      4      -2.0410      1.00000
      5      -0.4141      1.00000
      6       0.4710      1.00000
      7       2.9885      0.04743
      8       3.2815     -0.00490
      9       4.7866     -0.00000
     10       5.9561     -0.00000
     11       5.9715     -0.00000
     12       6.7742     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6134      1.00000
      2      -3.5937      1.00000
      3      -2.0806      1.00000
      4      -2.0410      1.00000
      5      -0.4141      1.00000
      6       0.4710      1.00000
      7       2.9885      0.04743
      8       3.2815     -0.00490
      9       4.7866     -0.00000
     10       5.9561     -0.00000
     11       5.9715     -0.00000
     12       6.7742     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2179      1.00000
      2      -2.6518      1.00000
      3      -0.7551      1.00000
      4       0.0121      1.00000
      5       0.0161      1.00000
      6       1.2949      1.00000
      7       1.6405      1.00000
      8       2.5188      1.02001
      9       3.7718     -0.00000
     10       4.2873     -0.00000
     11       5.5175     -0.00000
     12       6.6549     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2179      1.00000
      2      -2.6518      1.00000
      3      -0.7551      1.00000
      4       0.0121      1.00000
      5       0.0161      1.00000
      6       1.2949      1.00000
      7       1.6405      1.00000
      8       2.5188      1.02001
      9       3.7718     -0.00000
     10       4.2873     -0.00000
     11       5.5175     -0.00000
     12       6.6463     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2179      1.00000
      2      -2.6518      1.00000
      3      -0.7551      1.00000
      4       0.0121      1.00000
      5       0.0161      1.00000
      6       1.2949      1.00000
      7       1.6405      1.00000
      8       2.5188      1.02001
      9       3.7718     -0.00000
     10       4.2873     -0.00000
     11       5.5175     -0.00000
     12       6.6463     -0.00000
 Fermi energy:         2.8527370033

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5544      1.00000
      2     -10.0048      1.00000
      3      -8.0250      1.00000
      4      -4.9659      1.00000
      5      -1.7902      1.00000
      6       2.5157      1.01920
      7       4.5982     -0.00000
      8       6.5851     -0.00000
      9       6.8109     -0.00000
     10      10.7854      0.00000
     11      11.0339      0.00000
     12      15.3270      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9449      1.00000
      2      -9.3926      1.00000
      3      -7.4116      1.00000
      4      -4.3416      1.00000
      5      -1.1887      1.00000
      6       3.0627     -0.02957
      7       5.1057     -0.00000
      8       7.0694     -0.00000
      9       7.2833     -0.00000
     10       9.8400      0.00000
     11      10.9580      0.00000
     12      11.2735      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9449      1.00000
      2      -9.3926      1.00000
      3      -7.4116      1.00000
      4      -4.3416      1.00000
      5      -1.1887      1.00000
      6       3.0627     -0.02957
      7       5.1057     -0.00000
      8       7.0694     -0.00000
      9       7.2833     -0.00000
     10       9.8400      0.00000
     11      10.9580      0.00000
     12      11.2736      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9449      1.00000
      2      -9.3926      1.00000
      3      -7.4116      1.00000
      4      -4.3416      1.00000
      5      -1.1887      1.00000
      6       3.0627     -0.02957
      7       5.1057     -0.00000
      8       7.0694     -0.00000
      9       7.2833     -0.00000
     10       9.8400      0.00000
     11      10.9580      0.00000
     12      11.2735      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1148      1.00000
      2      -7.5523      1.00000
      3      -5.5676      1.00000
      4      -2.4743      1.00000
      5       0.5827      1.00000
      6       3.5206     -0.00001
      7       4.7888     -0.00000
      8       5.4835     -0.00000
      9       6.6185     -0.00000
     10       7.1252     -0.00000
     11       8.6038      0.00000
     12       8.9072      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1148      1.00000
      2      -7.5523      1.00000
      3      -5.5676      1.00000
      4      -2.4743      1.00000
      5       0.5827      1.00000
      6       3.5206     -0.00001
      7       4.7888     -0.00000
      8       5.4835     -0.00000
      9       6.6185     -0.00000
     10       7.1252     -0.00000
     11       8.6038      0.00000
     12       8.9072      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1148      1.00000
      2      -7.5523      1.00000
      3      -5.5676      1.00000
      4      -2.4743      1.00000
      5       0.5827      1.00000
      6       3.5206     -0.00001
      7       4.7888     -0.00000
      8       5.4835     -0.00000
      9       6.6185     -0.00000
     10       7.1252     -0.00000
     11       8.6038      0.00000
     12       8.9072      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -4.4755      1.00000
      3      -2.5318      1.00000
      4      -1.7849      1.00000
      5      -0.3099      1.00000
      6       0.8465      1.00000
      7       2.0472      1.00000
      8       3.7349     -0.00000
      9       4.9312     -0.00000
     10       7.3643     -0.00000
     11       7.6544     -0.00000
     12       9.6425      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -4.4755      1.00000
      3      -2.5318      1.00000
      4      -1.7849      1.00000
      5      -0.3099      1.00000
      6       0.8465      1.00000
      7       2.0472      1.00000
      8       3.7349     -0.00000
      9       4.9312     -0.00000
     10       7.3643     -0.00000
     11       7.6544     -0.00000
     12       9.6468      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0538      1.00000
      2      -4.4755      1.00000
      3      -2.5318      1.00000
      4      -1.7849      1.00000
      5      -0.3099      1.00000
      6       0.8465      1.00000
      7       2.0472      1.00000
      8       3.7349     -0.00000
      9       4.9312     -0.00000
     10       7.3643     -0.00000
     11       7.6544     -0.00000
     12       9.6439      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7254      1.00000
      2      -8.1667      1.00000
      3      -6.1827      1.00000
      4      -3.0949      1.00000
      5       0.0060      1.00000
      6       4.0512     -0.00000
      7       6.0056     -0.00000
      8       7.0755     -0.00000
      9       7.0952     -0.00000
     10       8.3232      0.00000
     11       8.3977      0.00000
     12       8.5723      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7254      1.00000
      2      -8.1667      1.00000
      3      -6.1827      1.00000
      4      -3.0949      1.00000
      5       0.0060      1.00000
      6       4.0512     -0.00000
      7       6.0056     -0.00000
      8       7.0755     -0.00000
      9       7.0952     -0.00000
     10       8.3230      0.00000
     11       8.3973      0.00000
     12       8.5753      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7254      1.00000
      2      -8.1667      1.00000
      3      -6.1827      1.00000
      4      -3.0949      1.00000
      5       0.0060      1.00000
      6       4.0512     -0.00000
      7       6.0056     -0.00000
      8       7.0755     -0.00000
      9       7.0952     -0.00000
     10       8.3238      0.00000
     11       8.3979      0.00000
     12       8.5745      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2814      1.00000
      2      -5.7086      1.00000
      3      -3.7253      1.00000
      4      -0.6794      1.00000
      5       1.1898      1.00000
      6       2.3356      1.00079
      7       3.1908     -0.01886
      8       4.7937     -0.00000
      9       5.1891     -0.00000
     10       6.4425     -0.00000
     11       7.0154     -0.00000
     12       7.9378     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2814      1.00000
      2      -5.7086      1.00000
      3      -3.7253      1.00000
      4      -0.6794      1.00000
      5       1.1898      1.00000
      6       2.3356      1.00079
      7       3.1908     -0.01887
      8       4.7937     -0.00000
      9       5.1891     -0.00000
     10       6.4425     -0.00000
     11       7.0154     -0.00000
     12       7.9378     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2814      1.00000
      2      -5.7086      1.00000
      3      -3.7253      1.00000
      4      -0.6794      1.00000
      5       1.1898      1.00000
      6       2.3356      1.00079
      7       3.1908     -0.01886
      8       4.7937     -0.00000
      9       5.1891     -0.00000
     10       6.4425     -0.00000
     11       7.0154     -0.00000
     12       7.9378     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2814      1.00000
      2      -5.7086      1.00000
      3      -3.7253      1.00000
      4      -0.6794      1.00000
      5       1.1898      1.00000
      6       2.3356      1.00079
      7       3.1908     -0.01886
      8       4.7937     -0.00000
      9       5.1891     -0.00000
     10       6.4425     -0.00000
     11       7.0154     -0.00000
     12       7.9378     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2814      1.00000
      2      -5.7086      1.00000
      3      -3.7253      1.00000
      4      -0.6794      1.00000
      5       1.1898      1.00000
      6       2.3356      1.00079
      7       3.1908     -0.01886
      8       4.7937     -0.00000
      9       5.1891     -0.00000
     10       6.4425     -0.00000
     11       7.0154     -0.00000
     12       7.9378     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2814      1.00000
      2      -5.7086      1.00000
      3      -3.7253      1.00000
      4      -0.6794      1.00000
      5       1.1898      1.00000
      6       2.3356      1.00079
      7       3.1908     -0.01887
      8       4.7937     -0.00000
      9       5.1891     -0.00000
     10       6.4424     -0.00000
     11       7.0154     -0.00000
     12       7.9378     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6134      1.00000
      2      -3.5936      1.00000
      3      -2.0806      1.00000
      4      -2.0410      1.00000
      5      -0.4141      1.00000
      6       0.4710      1.00000
      7       2.9885      0.04745
      8       3.2815     -0.00490
      9       4.7866     -0.00000
     10       5.9561     -0.00000
     11       5.9715     -0.00000
     12       6.7742     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6134      1.00000
      2      -3.5936      1.00000
      3      -2.0806      1.00000
      4      -2.0410      1.00000
      5      -0.4141      1.00000
      6       0.4710      1.00000
      7       2.9885      0.04745
      8       3.2815     -0.00490
      9       4.7866     -0.00000
     10       5.9561     -0.00000
     11       5.9715     -0.00000
     12       6.7742     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6134      1.00000
      2      -3.5936      1.00000
      3      -2.0806      1.00000
      4      -2.0410      1.00000
      5      -0.4141      1.00000
      6       0.4710      1.00000
      7       2.9885      0.04744
      8       3.2815     -0.00490
      9       4.7866     -0.00000
     10       5.9561     -0.00000
     11       5.9715     -0.00000
     12       6.7742     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2179      1.00000
      2      -2.6518      1.00000
      3      -0.7551      1.00000
      4       0.0121      1.00000
      5       0.0161      1.00000
      6       1.2949      1.00000
      7       1.6405      1.00000
      8       2.5188      1.02001
      9       3.7718     -0.00000
     10       4.2873     -0.00000
     11       5.5175     -0.00000
     12       6.6462     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2179      1.00000
      2      -2.6518      1.00000
      3      -0.7551      1.00000
      4       0.0121      1.00000
      5       0.0161      1.00000
      6       1.2949      1.00000
      7       1.6405      1.00000
      8       2.5188      1.02001
      9       3.7718     -0.00000
     10       4.2873     -0.00000
     11       5.5175     -0.00000
     12       6.6463     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2179      1.00000
      2      -2.6518      1.00000
      3      -0.7551      1.00000
      4       0.0121      1.00000
      5       0.0161      1.00000
      6       1.2949      1.00000
      7       1.6405      1.00000
      8       2.5188      1.02001
      9       3.7718     -0.00000
     10       4.2873     -0.00000
     11       5.5175     -0.00000
     12       6.6463     -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
  8.083  13.799  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.799  23.551  -0.000  -0.004   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.004   0.000   1.880  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.772  -0.000   0.000
 -0.008  -0.013  -0.000   5.470  -0.000  -0.000  15.780  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.772
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.799  23.551  -0.000  -0.004   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.003  -0.004   0.000   1.880  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.772   0.000   0.000
 -0.008  -0.013   0.000   5.470  -0.000   0.000  15.780  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.772
 total augmentation occupancy for first ion, spin component:           1
115.409 -61.645  -0.000  -0.190  -0.000   0.000  -0.009   0.000
-61.645  32.928   0.000   0.092   0.000  -0.000   0.006  -0.000
 -0.000   0.000   2.131  -0.000  -0.000  -0.330   0.000   0.000
 -0.190   0.092  -0.000   1.645   0.000   0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.131   0.000  -0.000  -0.330
  0.000  -0.000  -0.330   0.000   0.000   0.051  -0.000  -0.000
 -0.009   0.006   0.000  -0.253  -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
 -0.000   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   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  -0.000  -0.000


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


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time     27.7100: real time     27.9149
    FORNL :  cpu time      0.3120: real time      0.3171
    FORCOR:  cpu time      1.8684: real time      1.8795
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.857E-06 0.179E-05 0.160E+03   0.409E-13 0.247E-13 -.159E+03   0.621E-06 -.222E-05 -.112E+01
   0.350E-06 0.315E-06 0.556E+02   -.168E-12 -.977E-13 -.558E+02   -.401E-06 -.675E-06 0.519E-01
   0.153E-05 0.493E-05 -.544E+02   0.181E-12 0.109E-12 0.547E+02   -.177E-05 -.534E-05 -.312E+00
   0.482E-06 0.265E-05 -.162E+03   -.534E-13 -.311E-13 0.160E+03   -.350E-06 -.347E-05 0.138E+01
 -----------------------------------------------------------------------------------------------
   0.638E-06 0.973E-05 0.273E-01   0.721E-15 0.484E-14 0.000E+00   -.190E-05 -.117E-04 -.450E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.135028
      1.42873      0.82488      2.33311        -0.000001     -0.000001     -0.135648
      2.85746      1.64976      4.53205         0.000001      0.000001      0.003381
      0.00000      0.00000      6.81994         0.000001     -0.000000     -0.002761
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002      0.021748


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.95242352 eV

  energy  without entropy=      -10.96163929  energy(sigma->0) =      -10.95549545
 
 d Force = 0.2194767E-05[ 0.389E-06, 0.400E-05]  d Energy = 0.9374227E-05-0.718E-05
 d Force =-0.9341675E-01[-0.934E-01,-0.934E-01]  d Ewald  =-0.9341675E-01 0.213E-10


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


    POTLOK:  cpu time      1.8646: real time      1.8757


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.919E-06   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.3544
 eigenvalue spectrum of G is  2.3544  2.3544


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    149.4663: real time    150.8708
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    46624. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        958. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       2619. kBytes
   wavefun   :       4203. kBytes
   fock_wrk  :       2030. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     6037.182
                            User time (sec):     5709.144
                          System time (sec):      328.038
                         Elapsed time (sec):     6091.407
  
                   Maximum memory used (kb):      261540.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        48547
                          Major page faults:          132
                 Voluntary context switches:         2383
