 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:25:54
 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      0.2001: real time      0.2016
 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      0.0022: real time      0.0022


--------------------------------------- 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      1.1771: real time      1.1855
    SETDIJ:  cpu time      1.2459: real time      1.2512
    TRIAL :  cpu time     38.0379: real time     38.3784
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1000: real time      0.1012
    --------------------------------------------
      LOOP:  cpu time     40.5634: real time     41.0042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009449E+02  (-0.1248961E+00)
 number of electron      12.0000000 magnetization       0.0001059
 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   =      -508.71653960
  -exchange      EXHF   =        26.42842280
  -V(xc)+E(xc)   XCENC  =       -66.97584920
  PAW double counting   =       339.51777791     -258.76600318
  entropy T*S    EENTRO =        -0.00874542
  eigenvalues    EBANDS =       -34.08442373
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.09448621 eV

  energy without entropy =      -10.08574080  energy(sigma->0) =      -10.09157107
  exchange ACFDT corr.  =        -0.02323825  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6452: real time      0.6508
    SETDIJ:  cpu time      1.2432: real time      1.2487
    TRIAL :  cpu time     38.1157: real time     38.4634
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     40.1049: real time     40.4648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159328E+00  (-0.1572925E+00)
 number of electron      12.0000000 magnetization       0.0001057
 augmentation part       -0.1444351 magnetization       0.0000103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.49251053
  -exchange      EXHF   =        26.43192805
  -V(xc)+E(xc)   XCENC  =       -66.95570517
  PAW double counting   =       497.61589078     -416.84858444
  entropy T*S    EENTRO =        -0.00822278
  eigenvalues    EBANDS =       -34.46393509
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.21041906 eV

  energy without entropy =      -10.20219628  energy(sigma->0) =      -10.20767813
  exchange ACFDT corr.  =        -0.02191766  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6454: real time      0.6509
    SETDIJ:  cpu time      1.2451: real time      1.2506
    TRIAL :  cpu time     37.9586: real time     38.2926
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     39.9499: real time     40.2959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1410647E+00  (-0.1411441E+00)
 number of electron      12.0000000 magnetization       0.0000959
 augmentation part       -0.1213817 magnetization       0.0000122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.22766536
  -exchange      EXHF   =        26.43994787
  -V(xc)+E(xc)   XCENC  =       -66.92847134
  PAW double counting   =       970.14217805     -889.35543920
  entropy T*S    EENTRO =        -0.00763438
  eigenvalues    EBANDS =       -34.92505378
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.35148378 eV

  energy without entropy =      -10.34384940  energy(sigma->0) =      -10.34893899
  exchange ACFDT corr.  =        -0.02028614  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6442: real time      0.6496
    SETDIJ:  cpu time      1.2407: real time      1.2462
    TRIAL :  cpu time     38.0102: real time     38.3453
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0991: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     39.9961: real time     40.3433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261097E+00  (-0.1169738E+00)
 number of electron      12.0000000 magnetization       0.0000699
 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   =      -508.12560067
  -exchange      EXHF   =        26.45300758
  -V(xc)+E(xc)   XCENC  =       -66.90331965
  PAW double counting   =      2076.88128145    -1996.07910953
  entropy T*S    EENTRO =        -0.00702814
  eigenvalues    EBANDS =       -35.20746101
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.47759346 eV

  energy without entropy =      -10.47056532  energy(sigma->0) =      -10.47525075
  exchange ACFDT corr.  =        -0.01882141  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6448: real time      0.6502
    SETDIJ:  cpu time      1.2421: real time      1.2475
    TRIAL :  cpu time     38.3539: real time     38.6918
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     40.3408: real time     40.6907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1058395E+00  (-0.9711899E-01)
 number of electron      12.0000000 magnetization       0.0000239
 augmentation part       -0.0821816 magnetization       0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.27026067
  -exchange      EXHF   =        26.46861611
  -V(xc)+E(xc)   XCENC  =       -66.88571155
  PAW double counting   =      4196.69720734    -4115.88731688
  entropy T*S    EENTRO =        -0.00644335
  eigenvalues    EBANDS =       -35.21018195
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.58343298 eV

  energy without entropy =      -10.57698963  energy(sigma->0) =      -10.58128520
  exchange ACFDT corr.  =        -0.01873390  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6474
    SETDIJ:  cpu time      1.2416: real time      1.2471
    TRIAL :  cpu time     37.9974: real time     38.3388
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0988: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     39.9811: real time     40.3349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8844692E-01  (-0.7926321E-01)
 number of electron      12.0000000 magnetization      -0.0000415
 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   =      -508.55704095
  -exchange      EXHF   =        26.48238769
  -V(xc)+E(xc)   XCENC  =       -66.87726236
  PAW double counting   =      7649.21597661    -7568.40631510
  entropy T*S    EENTRO =        -0.00590399
  eigenvalues    EBANDS =       -35.03442519
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.67187990 eV

  energy without entropy =      -10.66597592  energy(sigma->0) =      -10.66991191
  exchange ACFDT corr.  =        -0.01750439  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6441: real time      0.6496
    SETDIJ:  cpu time      1.2386: real time      1.2445
    TRIAL :  cpu time     37.8741: real time     38.2097
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0984: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     39.8569: real time     40.2052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7170059E-01  (-0.6139790E-01)
 number of electron      12.0000000 magnetization      -0.0001207
 augmentation part       -0.0524876 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.81557863
  -exchange      EXHF   =        26.49128765
  -V(xc)+E(xc)   XCENC  =       -66.87628538
  PAW double counting   =     12656.30219877   -12575.49836121
  entropy T*S    EENTRO =        -0.00541584
  eigenvalues    EBANDS =       -34.85218046
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.74358049 eV

  energy without entropy =      -10.73816465  energy(sigma->0) =      -10.74177521
  exchange ACFDT corr.  =        -0.01644789  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6473
    SETDIJ:  cpu time      1.2398: real time      1.2452
    TRIAL :  cpu time     35.8341: real time     36.1454
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.8158: real time     38.1392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5479697E-01  (-0.4471022E-01)
 number of electron      12.0000000 magnetization      -0.0002053
 augmentation part       -0.0399405 magnetization      -0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95631201
  -exchange      EXHF   =        26.49548265
  -V(xc)+E(xc)   XCENC  =       -66.87917052
  PAW double counting   =     19360.10846645   -19279.31260929
  entropy T*S    EENTRO =        -0.00496460
  eigenvalues    EBANDS =       -34.76006166
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.79837746 eV

  energy without entropy =      -10.79341286  energy(sigma->0) =      -10.79672259
  exchange ACFDT corr.  =        -0.01553088  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6414: real time      0.6469
    SETDIJ:  cpu time      1.2366: real time      1.2420
    TRIAL :  cpu time     35.5697: real time     35.8736
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0977: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     37.5471: real time     37.8631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3933456E-01  (-0.3054580E-01)
 number of electron      12.0000000 magnetization      -0.0002863
 augmentation part       -0.0288601 magnetization      -0.0000063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01290649
  -exchange      EXHF   =        26.49761018
  -V(xc)+E(xc)   XCENC  =       -66.88232220
  PAW double counting   =     27779.18807399   -27698.39976334
  entropy T*S    EENTRO =        -0.00452302
  eigenvalues    EBANDS =       -34.73468232
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.83771202 eV

  energy without entropy =      -10.83318900  energy(sigma->0) =      -10.83620434
  exchange ACFDT corr.  =        -0.01470671  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6411: real time      0.6466
    SETDIJ:  cpu time      1.2275: real time      1.2328
    TRIAL :  cpu time     35.7412: real time     36.0464
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     37.7102: real time     38.0273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2647382E-01  (-0.1934191E-01)
 number of electron      12.0000000 magnetization      -0.0003579
 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   =      -509.07294259
  -exchange      EXHF   =        26.50040858
  -V(xc)+E(xc)   XCENC  =       -66.88370895
  PAW double counting   =     37586.56940096   -37505.78678680
  entropy T*S    EENTRO =        -0.00406706
  eigenvalues    EBANDS =       -34.69727675
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86418584 eV

  energy without entropy =      -10.86011879  energy(sigma->0) =      -10.86283016
  exchange ACFDT corr.  =        -0.01392372  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6411: real time      0.6466
    SETDIJ:  cpu time      1.2362: real time      1.2416
    TRIAL :  cpu time     35.5146: real time     35.8186
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.4921: real time     37.8080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1646377E-01  (-0.1122243E-01)
 number of electron      12.0000000 magnetization      -0.0004181
 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   =      -509.17669570
  -exchange      EXHF   =        26.50472225
  -V(xc)+E(xc)   XCENC  =       -66.88341675
  PAW double counting   =     47948.10521576   -47867.32661984
  entropy T*S    EENTRO =        -0.00358347
  eigenvalues    EBANDS =       -34.61103103
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88064961 eV

  energy without entropy =      -10.87706614  energy(sigma->0) =      -10.87945512
  exchange ACFDT corr.  =        -0.01314454  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2408: real time      1.2462
    TRIAL :  cpu time     35.2997: real time     35.5910
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0979: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     37.2835: real time     37.5868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9368084E-02  (-0.6027647E-02)
 number of electron      12.0000000 magnetization      -0.0004672
 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   =      -509.29466241
  -exchange      EXHF   =        26.50972729
  -V(xc)+E(xc)   XCENC  =       -66.88262118
  PAW double counting   =     57766.91451299   -57686.13889991
  entropy T*S    EENTRO =        -0.00306696
  eigenvalues    EBANDS =       -34.50573376
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89001770 eV

  energy without entropy =      -10.88695074  energy(sigma->0) =      -10.88899538
  exchange ACFDT corr.  =        -0.01235109  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6476
    SETDIJ:  cpu time      1.2377: real time      1.2433
    TRIAL :  cpu time     35.3216: real time     35.6082
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0979: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     37.3011: real time     37.6000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4939769E-02  (-0.3068704E-02)
 number of electron      12.0000000 magnetization      -0.0005069
 augmentation part       -0.0039693 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.39063551
  -exchange      EXHF   =        26.51450930
  -V(xc)+E(xc)   XCENC  =       -66.88222463
  PAW double counting   =     66140.63291854   -66059.85997353
  entropy T*S    EENTRO =        -0.00251563
  eigenvalues    EBANDS =       -34.41772743
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89495746 eV

  energy without entropy =      -10.89244183  energy(sigma->0) =      -10.89411892
  exchange ACFDT corr.  =        -0.01153737  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6480
    SETDIJ:  cpu time      1.2434: real time      1.2488
    TRIAL :  cpu time     35.3813: real time     35.6703
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0981: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.3670: real time     37.6682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2486346E-02  (-0.1561149E-02)
 number of electron      12.0000000 magnetization      -0.0005387
 augmentation part       -0.0018594 magnetization       0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.46318061
  -exchange      EXHF   =        26.51888276
  -V(xc)+E(xc)   XCENC  =       -66.88233725
  PAW double counting   =     72588.33904380   -72507.56847235
  entropy T*S    EENTRO =        -0.00193077
  eigenvalues    EBANDS =       -34.35010728
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89744381 eV

  energy without entropy =      -10.89551304  energy(sigma->0) =      -10.89680022
  exchange ACFDT corr.  =        -0.01070453  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6474
    SETDIJ:  cpu time      1.2397: real time      1.2451
    TRIAL :  cpu time     35.3946: real time     35.6882
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.3760: real time     37.6817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1278573E-02  (-0.8922035E-03)
 number of electron      12.0000000 magnetization      -0.0005612
 augmentation part       -0.0006616 magnetization       0.0000091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.53031602
  -exchange      EXHF   =        26.52310517
  -V(xc)+E(xc)   XCENC  =       -66.88255865
  PAW double counting   =     77059.12092281   -76978.35239280
  entropy T*S    EENTRO =        -0.00131876
  eigenvalues    EBANDS =       -34.28679487
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89872238 eV

  energy without entropy =      -10.89740362  energy(sigma->0) =      -10.89828280
  exchange ACFDT corr.  =        -0.00985439  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6475
    SETDIJ:  cpu time      1.2342: real time      1.2397
    TRIAL :  cpu time     35.3792: real time     35.6705
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0982: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.3552: real time     37.6588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7670333E-03  (-0.6296705E-03)
 number of electron      12.0000000 magnetization      -0.0005685
 augmentation part       -0.0000689 magnetization       0.0000106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.59765407
  -exchange      EXHF   =        26.52731688
  -V(xc)+E(xc)   XCENC  =       -66.88257790
  PAW double counting   =     79809.87953812   -79729.11245766
  entropy T*S    EENTRO =        -0.00068995
  eigenvalues    EBANDS =       -34.22357878
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89948942 eV

  energy without entropy =      -10.89879947  energy(sigma->0) =      -10.89925943
  exchange ACFDT corr.  =        -0.00899529  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6414: real time      0.6469
    SETDIJ:  cpu time      1.2334: real time      1.2388
    TRIAL :  cpu time     35.4324: real time     35.7253
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.4070: real time     37.7118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5726718E-03  (-0.5205164E-03)
 number of electron      12.0000000 magnetization      -0.0005671
 augmentation part        0.0001460 magnetization       0.0000113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.65958864
  -exchange      EXHF   =        26.53145619
  -V(xc)+E(xc)   XCENC  =       -66.88234513
  PAW double counting   =     81262.11088245   -81181.34464719
  entropy T*S    EENTRO =        -0.00005241
  eigenvalues    EBANDS =       -34.16637258
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90006209 eV

  energy without entropy =      -10.90000968  energy(sigma->0) =      -10.90004462
  exchange ACFDT corr.  =        -0.00813993  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6475
    SETDIJ:  cpu time      1.2408: real time      1.2462
    TRIAL :  cpu time     35.3646: real time     35.6580
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.3474: real time     37.6527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4883599E-03  (-0.4518915E-03)
 number of electron      12.0000000 magnetization      -0.0005652
 augmentation part        0.0001436 magnetization       0.0000110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.71427853
  -exchange      EXHF   =        26.53544622
  -V(xc)+E(xc)   XCENC  =       -66.88196533
  PAW double counting   =     81852.94485440   -81772.17911604
  entropy T*S    EENTRO =         0.00058680
  eigenvalues    EBANDS =       -34.11668151
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90055045 eV

  energy without entropy =      -10.90113725  energy(sigma->0) =      -10.90074605
  exchange ACFDT corr.  =        -0.00729810  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2403: real time      1.2458
    TRIAL :  cpu time     35.3054: real time     35.5993
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.2877: real time     37.5940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4281573E-03  (-0.3897428E-03)
 number of electron      12.0000000 magnetization      -0.0005647
 augmentation part        0.0000359 magnetization       0.0000099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.76462280
  -exchange      EXHF   =        26.53924683
  -V(xc)+E(xc)   XCENC  =       -66.88155182
  PAW double counting   =     81944.69072541   -81863.92520164
  entropy T*S    EENTRO =         0.00121928
  eigenvalues    EBANDS =       -34.07140414
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90097861 eV

  energy without entropy =      -10.90219789  energy(sigma->0) =      -10.90138503
  exchange ACFDT corr.  =        -0.00647711  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6418: real time      0.6474
    SETDIJ:  cpu time      1.2427: real time      1.2482
    TRIAL :  cpu time     35.3274: real time     35.6188
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     37.3122: real time     37.6158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3698635E-03  (-0.3308540E-03)
 number of electron      12.0000000 magnetization      -0.0005649
 augmentation part       -0.0001096 magnetization       0.0000087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.81139788
  -exchange      EXHF   =        26.54279917
  -V(xc)+E(xc)   XCENC  =       -66.88116515
  PAW double counting   =     81794.35700578   -81713.59175810
  entropy T*S    EENTRO =         0.00183677
  eigenvalues    EBANDS =       -34.02929433
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90134847 eV

  energy without entropy =      -10.90318524  energy(sigma->0) =      -10.90196073
  exchange ACFDT corr.  =        -0.00568558  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2437: real time      1.2491
    TRIAL :  cpu time     35.4201: real time     35.7190
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.4066: real time     37.7176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3139105E-03  (-0.2777407E-03)
 number of electron      12.0000000 magnetization      -0.0005649
 augmentation part       -0.0002541 magnetization       0.0000076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.85348215
  -exchange      EXHF   =        26.54606772
  -V(xc)+E(xc)   XCENC  =       -66.88081796
  PAW double counting   =     81555.36216523   -81474.59713773
  entropy T*S    EENTRO =         0.00243223
  eigenvalues    EBANDS =       -33.99153701
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90166238 eV

  energy without entropy =      -10.90409460  energy(sigma->0) =      -10.90247312
  exchange ACFDT corr.  =        -0.00493083  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2437: real time      1.2492
    TRIAL :  cpu time     35.4560: real time     35.7536
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0980: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.4419: real time     37.7517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2634719E-03  (-0.2317652E-03)
 number of electron      12.0000000 magnetization      -0.0005637
 augmentation part       -0.0003785 magnetization       0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.89128107
  -exchange      EXHF   =        26.54906538
  -V(xc)+E(xc)   XCENC  =       -66.88050092
  PAW double counting   =     81315.72512684   -81234.96029356
  entropy T*S    EENTRO =         0.00300000
  eigenvalues    EBANDS =       -33.95771749
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90192585 eV

  energy without entropy =      -10.90492585  energy(sigma->0) =      -10.90292585
  exchange ACFDT corr.  =        -0.00421904  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6414: real time      0.6470
    SETDIJ:  cpu time      1.2420: real time      1.2474
    TRIAL :  cpu time     35.4152: real time     35.7087
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.3985: real time     37.7041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2197616E-03  (-0.1925891E-03)
 number of electron      12.0000000 magnetization      -0.0005608
 augmentation part       -0.0004736 magnetization       0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.92565933
  -exchange      EXHF   =        26.55181303
  -V(xc)+E(xc)   XCENC  =       -66.88020707
  PAW double counting   =     81117.91870485   -81037.15394054
  entropy T*S    EENTRO =         0.00353584
  eigenvalues    EBANDS =       -33.92709931
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90214561 eV

  energy without entropy =      -10.90568145  energy(sigma->0) =      -10.90332423
  exchange ACFDT corr.  =        -0.00355364  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2425: real time      1.2480
    TRIAL :  cpu time     35.3461: real time     35.6416
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.3310: real time     37.6386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1825057E-03  (-0.1593051E-03)
 number of electron      12.0000000 magnetization      -0.0005557
 augmentation part       -0.0005395 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.95677996
  -exchange      EXHF   =        26.55431520
  -V(xc)+E(xc)   XCENC  =       -66.87993904
  PAW double counting   =     80978.52145740   -80897.75683178
  entropy T*S    EENTRO =         0.00403687
  eigenvalues    EBANDS =       -33.89932854
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90232812 eV

  energy without entropy =      -10.90636499  energy(sigma->0) =      -10.90367374
  exchange ACFDT corr.  =        -0.00293806  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6484
    SETDIJ:  cpu time      1.2433: real time      1.2487
    TRIAL :  cpu time     35.3906: real time     35.6837
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0978: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     37.3758: real time     37.6813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1507658E-03  (-0.1310620E-03)
 number of electron      12.0000000 magnetization      -0.0005484
 augmentation part       -0.0005818 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.98421774
  -exchange      EXHF   =        26.55657580
  -V(xc)+E(xc)   XCENC  =       -66.87969942
  PAW double counting   =     80893.81274419   -80813.04821676
  entropy T*S    EENTRO =         0.00450154
  eigenvalues    EBANDS =       -33.87494458
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90247888 eV

  energy without entropy =      -10.90698043  energy(sigma->0) =      -10.90397940
  exchange ACFDT corr.  =        -0.00237232  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6416: real time      0.6472
    SETDIJ:  cpu time      1.2422: real time      1.2477
    TRIAL :  cpu time     35.3516: real time     35.6438
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.3355: real time     37.6398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238523E-03  (-0.1072658E-03)
 number of electron      12.0000000 magnetization      -0.0005390
 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   =      -510.00903600
  -exchange      EXHF   =        26.55861453
  -V(xc)+E(xc)   XCENC  =       -66.87948736
  PAW double counting   =     80850.70861484   -80769.94419092
  entropy T*S    EENTRO =         0.00492937
  eigenvalues    EBANDS =       -33.85286213
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90260274 eV

  energy without entropy =      -10.90753211  energy(sigma->0) =      -10.90424586
  exchange ACFDT corr.  =        -0.00185625  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6413: real time      0.6468
    SETDIJ:  cpu time      1.2421: real time      1.2473
    TRIAL :  cpu time     35.4205: real time     35.7143
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0980: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     37.4035: real time     37.7091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1011611E-03  (-0.8754933E-04)
 number of electron      12.0000000 magnetization      -0.0005275
 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   =      -510.03016545
  -exchange      EXHF   =        26.56043527
  -V(xc)+E(xc)   XCENC  =       -66.87930339
  PAW double counting   =     80832.25305413   -80751.48873498
  entropy T*S    EENTRO =         0.00532089
  eigenvalues    EBANDS =       -33.83416160
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90270390 eV

  energy without entropy =      -10.90802479  energy(sigma->0) =      -10.90447753
  exchange ACFDT corr.  =        -0.00138821  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6471
    SETDIJ:  cpu time      1.2434: real time      1.2489
    TRIAL :  cpu time     35.4087: real time     35.7026
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     37.3943: real time     37.7003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8206745E-04  (-0.7242029E-04)
 number of electron      12.0000000 magnetization      -0.0005144
 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   =      -510.05111531
  -exchange      EXHF   =        26.56209396
  -V(xc)+E(xc)   XCENC  =       -66.87913480
  PAW double counting   =     80825.67702683   -80744.91281658
  entropy T*S    EENTRO =         0.00567698
  eigenvalues    EBANDS =       -33.81540371
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90278597 eV

  energy without entropy =      -10.90846295  energy(sigma->0) =      -10.90467829
  exchange ACFDT corr.  =        -0.00096587  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6471
    SETDIJ:  cpu time      1.2423: real time      1.2476
    TRIAL :  cpu time     35.3695: real time     35.6622
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.3535: real time     37.6582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6519233E-04  (-0.6693516E-04)
 number of electron      12.0000000 magnetization      -0.0004996
 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   =      -510.06362178
  -exchange      EXHF   =        26.56349813
  -V(xc)+E(xc)   XCENC  =       -66.87900447
  PAW double counting   =     80823.28403884   -80742.51991794
  entropy T*S    EENTRO =         0.00599999
  eigenvalues    EBANDS =       -33.80476368
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90285116 eV

  energy without entropy =      -10.90885114  energy(sigma->0) =      -10.90485115
  exchange ACFDT corr.  =        -0.00058563  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2422: real time      1.2475
    TRIAL :  cpu time     35.3376: real time     35.6333
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.3224: real time     37.6302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4783287E-04  (-0.8821305E-04)
 number of electron      12.0000000 magnetization      -0.0004840
 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   =      -510.08886763
  -exchange      EXHF   =        26.56494817
  -V(xc)+E(xc)   XCENC  =       -66.87884075
  PAW double counting   =     80821.95252289   -80741.18852206
  entropy T*S    EENTRO =         0.00629010
  eigenvalues    EBANDS =       -33.78138235
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90289899 eV

  energy without entropy =      -10.90918909  energy(sigma->0) =      -10.90499569
  exchange ACFDT corr.  =        -0.00024607  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6480
    SETDIJ:  cpu time      1.2427: real time      1.2482
    TRIAL :  cpu time     35.4233: real time     35.7170
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0979: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     37.4081: real time     37.7139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2344750E-04  (-0.1736246E-03)
 number of electron      12.0000000 magnetization      -0.0004669
 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   =      -510.08009479
  -exchange      EXHF   =        26.56578800
  -V(xc)+E(xc)   XCENC  =       -66.87881503
  PAW double counting   =     80822.90016405   -80742.13619866
  entropy T*S    EENTRO =         0.00655335
  eigenvalues    EBANDS =       -33.79129886
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90292244 eV

  energy without entropy =      -10.90947578  energy(sigma->0) =      -10.90510689
  exchange ACFDT corr.  =         0.00005564  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2437: real time      1.2491
    TRIAL :  cpu time     35.2885: real time     35.5832
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.2748: real time     37.5816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6679038E-05  (-0.3457074E-03)
 number of electron      12.0000000 magnetization      -0.0004501
 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   =      -510.12961745
  -exchange      EXHF   =        26.56738167
  -V(xc)+E(xc)   XCENC  =       -66.87855411
  PAW double counting   =     80822.59495142   -80741.83112177
  entropy T*S    EENTRO =         0.00678480
  eigenvalues    EBANDS =       -33.74375162
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90291576 eV

  energy without entropy =      -10.90970056  energy(sigma->0) =      -10.90517736
  exchange ACFDT corr.  =         0.00032664  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2421: real time      1.2476
    TRIAL :  cpu time     35.3196: real time     35.6114
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.3041: real time     37.6082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3298988E-04  (-0.5550880E-03)
 number of electron      12.0000000 magnetization      -0.0004313
 augmentation part       -0.0007011 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.08074907
  -exchange      EXHF   =        26.56738539
  -V(xc)+E(xc)   XCENC  =       -66.87874038
  PAW double counting   =     80827.39670474   -80746.63282953
  entropy T*S    EENTRO =         0.00699814
  eigenvalues    EBANDS =       -33.79268147
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90288277 eV

  energy without entropy =      -10.90988091  energy(sigma->0) =      -10.90521548
  exchange ACFDT corr.  =         0.00056270  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6474
    SETDIJ:  cpu time      1.2410: real time      1.2466
    TRIAL :  cpu time     35.3257: real time     35.6201
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.3085: real time     37.6153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1201786E-04  (-0.6197552E-03)
 number of electron      12.0000000 magnetization      -0.0004145
 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   =      -510.16284041
  -exchange      EXHF   =        26.56932303
  -V(xc)+E(xc)   XCENC  =       -66.87830163
  PAW double counting   =     80827.05434847   -80746.29064627
  entropy T*S    EENTRO =         0.00718057
  eigenvalues    EBANDS =       -33.71299484
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90287075 eV

  energy without entropy =      -10.91005132  energy(sigma->0) =      -10.90526428
  exchange ACFDT corr.  =         0.00077860  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6480
    SETDIJ:  cpu time      1.2406: real time      1.2460
    TRIAL :  cpu time     35.4182: real time     35.7165
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.4008: real time     37.7115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4390397E-04  (-0.4453266E-03)
 number of electron      12.0000000 magnetization      -0.0003951
 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   =      -510.09488879
  -exchange      EXHF   =        26.56882592
  -V(xc)+E(xc)   XCENC  =       -66.87864200
  PAW double counting   =     80834.60157500   -80753.83780288
  entropy T*S    EENTRO =         0.00735046
  eigenvalues    EBANDS =       -33.78040522
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90291466 eV

  energy without entropy =      -10.91026512  energy(sigma->0) =      -10.90536481
  exchange ACFDT corr.  =         0.00096170  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6416: real time      0.6471
    SETDIJ:  cpu time      1.2429: real time      1.2484
    TRIAL :  cpu time     35.3966: real time     35.6908
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.3810: real time     37.6873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8071428E-04  (-0.2300805E-03)
 number of electron      12.0000000 magnetization      -0.0003781
 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   =      -510.16937514
  -exchange      EXHF   =        26.57058569
  -V(xc)+E(xc)   XCENC  =       -66.87818917
  PAW double counting   =     80833.64202618   -80752.87841177
  entropy T*S    EENTRO =         0.00749483
  eigenvalues    EBANDS =       -33.70822438
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90299537 eV

  energy without entropy =      -10.91049020  energy(sigma->0) =      -10.90549364
  exchange ACFDT corr.  =         0.00113115  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6478
    SETDIJ:  cpu time      1.2416: real time      1.2474
    TRIAL :  cpu time     35.3827: real time     35.6761
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.3664: real time     37.6725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1414013E-04  (-0.2718311E-03)
 number of electron      12.0000000 magnetization      -0.0003603
 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   =      -510.12671843
  -exchange      EXHF   =        26.57023261
  -V(xc)+E(xc)   XCENC  =       -66.87846555
  PAW double counting   =     80840.97532620   -80760.21165963
  entropy T*S    EENTRO =         0.00762755
  eigenvalues    EBANDS =       -33.75046229
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90300951 eV

  energy without entropy =      -10.91063706  energy(sigma->0) =      -10.90555202
  exchange ACFDT corr.  =         0.00127413  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6472
    SETDIJ:  cpu time      1.2411: real time      1.2465
    TRIAL :  cpu time     35.3248: real time     35.6192
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.3076: real time     37.6139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1527634E-04  (-0.3242019E-03)
 number of electron      12.0000000 magnetization      -0.0003431
 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   =      -510.16290461
  -exchange      EXHF   =        26.57143754
  -V(xc)+E(xc)   XCENC  =       -66.87816297
  PAW double counting   =     80840.59013242   -80759.82657251
  entropy T*S    EENTRO =         0.00774166
  eigenvalues    EBANDS =       -33.71579440
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90299423 eV

  energy without entropy =      -10.91073589  energy(sigma->0) =      -10.90557479
  exchange ACFDT corr.  =         0.00140498  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6477
    SETDIJ:  cpu time      1.2423: real time      1.2477
    TRIAL :  cpu time     35.3903: real time     35.6809
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.3748: real time     37.6775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2483977E-04  (-0.2281620E-03)
 number of electron      12.0000000 magnetization      -0.0003264
 augmentation part       -0.0007204 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.15019374
  -exchange      EXHF   =        26.57134253
  -V(xc)+E(xc)   XCENC  =       -66.87831277
  PAW double counting   =     80844.87249162   -80764.10890562
  entropy T*S    EENTRO =         0.00784486
  eigenvalues    EBANDS =       -33.72842550
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90301907 eV

  energy without entropy =      -10.91086393  energy(sigma->0) =      -10.90563403
  exchange ACFDT corr.  =         0.00151681  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6486
    SETDIJ:  cpu time      1.2426: real time      1.2480
    TRIAL :  cpu time     35.3497: real time     35.6446
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0984: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     37.3349: real time     37.6426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3678688E-04  (-0.1128502E-03)
 number of electron      12.0000000 magnetization      -0.0003104
 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   =      -510.16260807
  -exchange      EXHF   =        26.57206780
  -V(xc)+E(xc)   XCENC  =       -66.87815690
  PAW double counting   =     80846.36265095   -80765.59912082
  entropy T*S    EENTRO =         0.00793474
  eigenvalues    EBANDS =       -33.71697644
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90305586 eV

  energy without entropy =      -10.91099060  energy(sigma->0) =      -10.90570077
  exchange ACFDT corr.  =         0.00161754  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2408: real time      1.2463
    TRIAL :  cpu time     35.4027: real time     35.6963
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0979: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     37.3853: real time     37.6910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2756713E-04  (-0.3679369E-04)
 number of electron      12.0000000 magnetization      -0.0002950
 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   =      -510.16576786
  -exchange      EXHF   =        26.57228066
  -V(xc)+E(xc)   XCENC  =       -66.87817361
  PAW double counting   =     80849.42551014   -80768.66199028
  entropy T*S    EENTRO =         0.00801432
  eigenvalues    EBANDS =       -33.71411998
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90308343 eV

  energy without entropy =      -10.91109775  energy(sigma->0) =      -10.90575487
  exchange ACFDT corr.  =         0.00170492  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6478
    SETDIJ:  cpu time      1.2425: real time      1.2479
    TRIAL :  cpu time     35.3574: real time     35.6515
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.3419: real time     37.6482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1160914E-04  (-0.1744522E-04)
 number of electron      12.0000000 magnetization      -0.0002800
 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   =      -510.16350554
  -exchange      EXHF   =        26.57253886
  -V(xc)+E(xc)   XCENC  =       -66.87815901
  PAW double counting   =     80852.15287270   -80771.38936652
  entropy T*S    EENTRO =         0.00808499
  eigenvalues    EBANDS =       -33.71673260
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90309504 eV

  energy without entropy =      -10.91118002  energy(sigma->0) =      -10.90579003
  exchange ACFDT corr.  =         0.00178198  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6414: real time      0.6471
    SETDIJ:  cpu time      1.2412: real time      1.2467
    TRIAL :  cpu time     35.3354: real time     35.6285
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0979: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     37.3176: real time     37.6231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4374830E-05  (-0.1110803E-04)
 number of electron      12.0000000 magnetization      -0.0002658
 augmentation part       -0.0007251 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.17205021
  -exchange      EXHF   =        26.57289438
  -V(xc)+E(xc)   XCENC  =       -66.87810313
  PAW double counting   =     80854.36076272   -80773.59728146
  entropy T*S    EENTRO =         0.00814683
  eigenvalues    EBANDS =       -33.70864945
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90309941 eV

  energy without entropy =      -10.91124624  energy(sigma->0) =      -10.90581502
  exchange ACFDT corr.  =         0.00185024  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6481
    SETDIJ:  cpu time      1.2412: real time      1.2472
    TRIAL :  cpu time     35.3308: real time     35.6197
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     35.3103: real time     35.6031
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     72.6248: real time     73.2191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3775785E-05  (-0.5990995E-05)
 number of electron      12.0000000 magnetization      -0.0002523
 augmentation part       -0.0007259 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -510.17344427
  -exchange      EXHF   =        26.57325575
  -V(xc)+E(xc)   XCENC  =       -66.87810105
  PAW double counting   =     80856.83559668   -80776.07212375
  entropy T*S    EENTRO =         0.00820145
  eigenvalues    EBANDS =       -33.70749607
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90310319 eV

  energy without entropy =      -10.91130463  energy(sigma->0) =      -10.90583700
  exchange ACFDT corr.  =         0.00190974  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   4.1833


 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:         2.6763740045

 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       6.6629     -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      0.03018
      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      11.2851      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      0.03018
      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      11.2310      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      0.03018
      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      11.2225      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       6.5472     -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      -8.1108      1.00000
      3      -6.0511      1.00000
      4      -3.2218      1.00000
      5      -0.0190      1.00000
      6       3.8561     -0.00000
      7       5.9280     -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      -8.1108      1.00000
      3      -6.0511      1.00000
      4      -3.2218      1.00000
      5      -0.0190      1.00000
      6       3.8561     -0.00000
      7       5.9280     -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      -8.1108      1.00000
      3      -6.0511      1.00000
      4      -3.2218      1.00000
      5      -0.0190      1.00000
      6       3.8561     -0.00000
      7       5.9280     -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       4.9341     -0.00000
      9       5.4195     -0.00000
     10       6.3629     -0.00000
     11       6.9623     -0.00000
     12       7.8259     -0.00000

 k-point    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       4.9341     -0.00000
      9       5.4195     -0.00000
     10       6.3629     -0.00000
     11       6.9623     -0.00000
     12       7.8259     -0.00000

 k-point    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       4.9341     -0.00000
      9       5.4195     -0.00000
     10       6.3629     -0.00000
     11       6.9623     -0.00000
     12       7.8259     -0.00000

 k-point    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       4.9341     -0.00000
      9       5.4195     -0.00000
     10       6.3629     -0.00000
     11       6.9623     -0.00000
     12       7.8259     -0.00000

 k-point    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       4.9341     -0.00000
      9       5.4195     -0.00000
     10       6.3629     -0.00000
     11       6.9623     -0.00000
     12       7.8259     -0.00000

 k-point    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      -0.2632      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     -0.03005
      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    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      -1.9801      1.00000
      5      -0.2632      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      0.93922
      9       3.7995     -0.00000
     10       4.3909     -0.00000
     11       5.4923     -0.00000
     12       6.6425     -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      -0.5971      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      0.93923
      9       3.7995     -0.00000
     10       4.3909     -0.00000
     11       5.4923     -0.00000
     12       6.5291     -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      -0.5971      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      0.93920
      9       3.7995     -0.00000
     10       4.3909     -0.00000
     11       5.4923     -0.00000
     12       6.5288     -0.00000
 Fermi energy:         2.6763740045

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2285      1.00000
      2      -9.9495      1.00000
      3      -7.8986      1.00000
      4      -5.0956      1.00000
      5      -1.8169      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      -7.2836      1.00000
      4      -4.4707      1.00000
      5      -1.2154      1.00000
      6       2.8264      0.03142
      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      -7.2836      1.00000
      4      -4.4707      1.00000
      5      -1.2154      1.00000
      6       2.8264      0.03142
      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      -7.2836      1.00000
      4      -4.4707      1.00000
      5      -1.2154      1.00000
      6       2.8264      0.03142
      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       3.7392     -0.00000
      7       4.7110     -0.00000
      8       5.4684     -0.00000
      9       6.5473     -0.00000
     10       7.2238     -0.00000
     11       8.5265      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       3.7392     -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       8.5265      0.00000
     12       8.7701      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       7.3423     -0.00000
     10       8.2864      0.00000
     11       8.4108      0.00000
     12       8.6238      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       8.2910      0.00000
     11       8.4105      0.00000
     12       8.6228      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      -0.7823      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      -0.7823      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      -0.7823      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      -0.7823      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      -0.7823      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      -0.7823      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      0.94011
      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      0.94010
      9       3.7995     -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      0.94007
      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      0.0014
    FORHF :  cpu time     26.1059: real time     26.2880
    FORNL :  cpu time      0.3116: real time      0.3163
    FORCOR:  cpu time      1.8769: real time      1.8875
    OFIELD:  cpu time      0.0005: real time      0.0005

 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
 -----------------------------------------------------------------------------------------------
   0.237E-04 0.337E-05 0.156E+03   0.410E-13 0.244E-13 -.155E+03   -.262E-04 -.486E-05 -.109E+01
   -.124E-04 -.838E-05 0.513E+02   -.130E-12 -.787E-13 -.519E+02   0.141E-04 0.725E-05 0.984E+00
   0.138E-04 0.165E-04 -.513E+02   0.130E-12 0.811E-13 0.519E+02   -.155E-04 -.203E-04 -.984E+00
   -.250E-04 -.254E-05 -.156E+03   -.406E-13 -.220E-13 0.155E+03   0.264E-04 0.225E-05 0.109E+01
 -----------------------------------------------------------------------------------------------
   -.648E-06 0.925E-05 0.193E-03   0.721E-15 0.484E-14 -.284E-13   -.112E-05 -.156E-04 0.975E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000002      0.000000      0.220059
      1.42873      0.82488      2.33311         0.000002      0.000001      0.371234
      2.85746      1.64976      4.66621        -0.000001     -0.000002     -0.371324
      0.00000      0.00000      6.99932         0.000001      0.000001     -0.219968
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000007      0.000295


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.90310319 eV

  energy  without entropy=      -10.91130463  energy(sigma->0) =      -10.90583700
 


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


    POTLOK:  cpu time      1.8808: real time      1.8919


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.156E-01   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.0941: real time      1.5053
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0185: real time      0.0186
    POTLOK:  cpu time      1.8806: real time      1.8917
    EDDIAG:  cpu time     35.2559: real time     35.5459
    CHARGE:  cpu time      0.0984: real time      0.0995
 writing wavefunctions
     LOOP+:  cpu time   1768.0711: real time   1783.6659


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


    POTLOK:  cpu time      0.6436: real time      0.6491
    SETDIJ:  cpu time      1.2375: real time      1.2427
    TRIAL :  cpu time     35.3619: real time     35.6670
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.3452: real time     37.6629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2830754E-02  (-0.8527344E-02)
 number of electron      12.0000000 magnetization      -0.0001507
 augmentation part       -0.0006618 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -512.95633997
  -exchange      EXHF   =        26.58563161
  -V(xc)+E(xc)   XCENC  =       -66.87454498
  PAW double counting   =     80750.96974361   -80670.20664032
  entropy T*S    EENTRO =         0.00887206
  eigenvalues    EBANDS =       -34.46028280
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90026866 eV

  energy without entropy =      -10.90914072  energy(sigma->0) =      -10.90322601
  exchange ACFDT corr.  =         0.00264119  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2408: real time      1.2461
    TRIAL :  cpu time     35.3699: real time     35.6787
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0988: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     37.3544: real time     37.6752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6762188E-02  (-0.6067790E-02)
 number of electron      12.0000000 magnetization      -0.0001422
 augmentation part       -0.0006558 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -513.56917820
  -exchange      EXHF   =        26.58859994
  -V(xc)+E(xc)   XCENC  =       -66.87392146
  PAW double counting   =     80719.22661600   -80638.46357685
  entropy T*S    EENTRO =         0.00890349
  eigenvalues    EBANDS =       -33.85773135
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90703084 eV

  energy without entropy =      -10.91593434  energy(sigma->0) =      -10.90999867
  exchange ACFDT corr.  =         0.00264004  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2405: real time      1.2459
    TRIAL :  cpu time     35.4247: real time     35.7314
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     37.4085: real time     37.7271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4419325E-02  (-0.3047839E-02)
 number of electron      12.0000000 magnetization      -0.0001326
 augmentation part       -0.0006515 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -513.96778357
  -exchange      EXHF   =        26.59133681
  -V(xc)+E(xc)   XCENC  =       -66.87344190
  PAW double counting   =     80680.22481368   -80599.46192619
  entropy T*S    EENTRO =         0.00898910
  eigenvalues    EBANDS =       -33.46664150
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91145017 eV

  energy without entropy =      -10.92043927  energy(sigma->0) =      -10.91444654
  exchange ACFDT corr.  =         0.00267149  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6480
    SETDIJ:  cpu time      1.2407: real time      1.2460
    TRIAL :  cpu time     35.4768: real time     35.7807
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0988: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     37.4603: real time     37.7763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2264135E-02  (-0.1670218E-02)
 number of electron      12.0000000 magnetization      -0.0001226
 augmentation part       -0.0006446 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -513.89986970
  -exchange      EXHF   =        26.59276933
  -V(xc)+E(xc)   XCENC  =       -66.87333023
  PAW double counting   =     80647.10420599   -80566.34136505
  entropy T*S    EENTRO =         0.00911403
  eigenvalues    EBANDS =       -33.53840276
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91371430 eV

  energy without entropy =      -10.92282834  energy(sigma->0) =      -10.91675232
  exchange ACFDT corr.  =         0.00275209  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6473
    SETDIJ:  cpu time      1.2392: real time      1.2445
    TRIAL :  cpu time     35.3208: real time     35.6257
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0988: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     37.3021: real time     37.6191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1232655E-02  (-0.8294931E-03)
 number of electron      12.0000000 magnetization      -0.0001126
 augmentation part       -0.0006364 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -513.62998445
  -exchange      EXHF   =        26.59353905
  -V(xc)+E(xc)   XCENC  =       -66.87333798
  PAW double counting   =     80628.41135317   -80547.64856033
  entropy T*S    EENTRO =         0.00924934
  eigenvalues    EBANDS =       -33.81035947
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91494696 eV

  energy without entropy =      -10.92419629  energy(sigma->0) =      -10.91803007
  exchange ACFDT corr.  =         0.00286622  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6441: real time      0.6495
    SETDIJ:  cpu time      1.2406: real time      1.2460
    TRIAL :  cpu time     35.3998: real time     35.7039
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0992: real time      0.1003
    --------------------------------------------
      LOOP:  cpu time     37.3854: real time     37.7013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6069227E-03  (-0.4615043E-03)
 number of electron      12.0000000 magnetization      -0.0001032
 augmentation part       -0.0006294 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -513.48187393
  -exchange      EXHF   =        26.59460522
  -V(xc)+E(xc)   XCENC  =       -66.87315224
  PAW double counting   =     80624.76028067   -80543.99756377
  entropy T*S    EENTRO =         0.00937090
  eigenvalues    EBANDS =       -33.96038818
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91555388 eV

  energy without entropy =      -10.92492479  energy(sigma->0) =      -10.91867752
  exchange ACFDT corr.  =         0.00298683  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6476
    SETDIJ:  cpu time      1.2369: real time      1.2423
    TRIAL :  cpu time     35.4434: real time     35.7480
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.4222: real time     37.7391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3613719E-03  (-0.2975083E-03)
 number of electron      12.0000000 magnetization      -0.0000946
 augmentation part       -0.0006220 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -513.53230157
  -exchange      EXHF   =        26.59606467
  -V(xc)+E(xc)   XCENC  =       -66.87277591
  PAW double counting   =     80631.38712426   -80550.62444195
  entropy T*S    EENTRO =         0.00946742
  eigenvalues    EBANDS =       -33.91224468
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91591525 eV

  energy without entropy =      -10.92538268  energy(sigma->0) =      -10.91907106
  exchange ACFDT corr.  =         0.00309292  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6413: real time      0.6468
    SETDIJ:  cpu time      1.2411: real time      1.2465
    TRIAL :  cpu time     35.3731: real time     35.6764
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     37.3560: real time     37.6713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2301988E-03  (-0.1639631E-03)
 number of electron      12.0000000 magnetization      -0.0000870
 augmentation part       -0.0006115 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -513.66552673
  -exchange      EXHF   =        26.59733309
  -V(xc)+E(xc)   XCENC  =       -66.87243172
  PAW double counting   =     80643.59198841   -80562.82934712
  entropy T*S    EENTRO =         0.00953960
  eigenvalues    EBANDS =       -33.78091782
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91614545 eV

  energy without entropy =      -10.92568505  energy(sigma->0) =      -10.91932532
  exchange ACFDT corr.  =         0.00317589  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6416: real time      0.6471
    SETDIJ:  cpu time      1.2374: real time      1.2428
    TRIAL :  cpu time     35.3243: real time     35.6292
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.3035: real time     37.6206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1276862E-03  (-0.1003937E-03)
 number of electron      12.0000000 magnetization      -0.0000802
 augmentation part       -0.0005983 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -513.75332546
  -exchange      EXHF   =        26.59797146
  -V(xc)+E(xc)   XCENC  =       -66.87227194
  PAW double counting   =     80658.51051815   -80577.74785941
  entropy T*S    EENTRO =         0.00959405
  eigenvalues    EBANDS =       -33.69413456
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91627314 eV

  energy without entropy =      -10.92586719  energy(sigma->0) =      -10.91947115
  exchange ACFDT corr.  =         0.00323775  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2405: real time      1.2458
    TRIAL :  cpu time     35.3825: real time     35.6854
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0987: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     37.3655: real time     37.6804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8261566E-04  (-0.6584464E-04)
 number of electron      12.0000000 magnetization      -0.0000741
 augmentation part       -0.0005839 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -513.75375973
  -exchange      EXHF   =        26.59800624
  -V(xc)+E(xc)   XCENC  =       -66.87229443
  PAW double counting   =     80674.26651274   -80593.50383826
  entropy T*S    EENTRO =         0.00963767
  eigenvalues    EBANDS =       -33.69386538
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91635575 eV

  energy without entropy =      -10.92599343  energy(sigma->0) =      -10.91956831
  exchange ACFDT corr.  =         0.00328486  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6413: real time      0.6468
    SETDIJ:  cpu time      1.2400: real time      1.2454
    TRIAL :  cpu time     35.4124: real time     35.7175
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.3937: real time     37.7108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5306973E-04  (-0.3566256E-04)
 number of electron      12.0000000 magnetization      -0.0000684
 augmentation part       -0.0005718 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -513.70715187
  -exchange      EXHF   =        26.59779644
  -V(xc)+E(xc)   XCENC  =       -66.87238899
  PAW double counting   =     80690.43071013   -80609.66798328
  entropy T*S    EENTRO =         0.00967524
  eigenvalues    EBANDS =       -33.74031794
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91640882 eV

  energy without entropy =      -10.92608407  energy(sigma->0) =      -10.91963391
  exchange ACFDT corr.  =         0.00332298  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6485
    SETDIJ:  cpu time      1.2410: real time      1.2464
    TRIAL :  cpu time     35.4423: real time     35.7483
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.4263: real time     37.7444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2818891E-04  (-0.1875383E-04)
 number of electron      12.0000000 magnetization      -0.0000631
 augmentation part       -0.0005636 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -513.67151122
  -exchange      EXHF   =        26.59769169
  -V(xc)+E(xc)   XCENC  =       -66.87245119
  PAW double counting   =     80705.13800641   -80624.37531255
  entropy T*S    EENTRO =         0.00970903
  eigenvalues    EBANDS =       -33.77582441
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91643701 eV

  energy without entropy =      -10.92614605  energy(sigma->0) =      -10.91967336
  exchange ACFDT corr.  =         0.00335586  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6471
    SETDIJ:  cpu time      1.2412: real time      1.2466
    TRIAL :  cpu time     35.4393: real time     35.7455
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.4225: real time     37.7407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1531848E-04  (-0.1073382E-04)
 number of electron      12.0000000 magnetization      -0.0000581
 augmentation part       -0.0005581 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -513.66935946
  -exchange      EXHF   =        26.59780606
  -V(xc)+E(xc)   XCENC  =       -66.87244377
  PAW double counting   =     80717.35315479   -80636.59046630
  entropy T*S    EENTRO =         0.00973950
  eigenvalues    EBANDS =       -33.77814169
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91645233 eV

  energy without entropy =      -10.92619183  energy(sigma->0) =      -10.91969883
  exchange ACFDT corr.  =         0.00338524  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6473
    SETDIJ:  cpu time      1.2392: real time      1.2445
    TRIAL :  cpu time     35.3923: real time     35.6984
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     35.1499: real time     35.4456
    CHARGE:  cpu time      0.0976: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time     72.5225: real time     73.1363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8666713E-05  (-0.5466711E-05)
 number of electron      12.0000000 magnetization      -0.0000535
 augmentation part       -0.0005542 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.12385586
  -Hartree energ DENC   =      -513.68617658
  -exchange      EXHF   =        26.59825551
  -V(xc)+E(xc)   XCENC  =       -66.87239675
  PAW double counting   =     80727.47904893   -80646.71638607
  entropy T*S    EENTRO =         0.00976641
  eigenvalues    EBANDS =       -33.76161724
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91646100 eV

  energy without entropy =      -10.92622741  energy(sigma->0) =      -10.91971647
  exchange ACFDT corr.  =         0.00341156  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9634


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3909       2 -70.2387       3 -70.2334       4 -70.3860
 
 
 
 E-fermi :   2.6950     XC(G=0):  -4.7848     alpha+bet : -8.1680

 Fermi energy:         2.6950058445

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2634      1.00000
      2      -9.9078      1.00000
      3      -7.9293      1.00000
      4      -5.0781      1.00000
      5      -1.8151      1.00000
      6       2.3093      1.00954
      7       4.4788     -0.00000
      8       6.5254     -0.00000
      9       6.6526     -0.00000
     10      10.7183      0.00000
     11      10.9265      0.00000
     12      15.6255      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6532      1.00000
      2      -9.2953      1.00000
      3      -7.3148      1.00000
      4      -4.4538      1.00000
      5      -1.2144      1.00000
      6       2.8630      0.00349
      7       4.9881     -0.00000
      8       7.0162     -0.00000
      9       7.1335     -0.00000
     10      10.0988      0.00000
     11      10.9844      0.00000
     12      11.2140      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6532      1.00000
      2      -9.2953      1.00000
      3      -7.3148      1.00000
      4      -4.4538      1.00000
      5      -1.2144      1.00000
      6       2.8630      0.00349
      7       4.9881     -0.00000
      8       7.0162     -0.00000
      9       7.1335     -0.00000
     10      10.0988      0.00000
     11      10.9844      0.00000
     12      11.2115      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6532      1.00000
      2      -9.2953      1.00000
      3      -7.3148      1.00000
      4      -4.4538      1.00000
      5      -1.2144      1.00000
      6       2.8630      0.00349
      7       4.9881     -0.00000
      8       7.0162     -0.00000
      9       7.1335     -0.00000
     10      10.0988      0.00000
     11      10.9844      0.00000
     12      11.2111      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.8210      1.00000
      2      -7.4535      1.00000
      3      -5.4665      1.00000
      4      -2.5830      1.00000
      5       0.5631      1.00000
      6       3.7195     -0.00000
      7       4.7327     -0.00000
      8       5.5110     -0.00000
      9       6.5360     -0.00000
     10       7.1980     -0.00000
     11       8.5355      0.00000
     12       8.7637      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.8210      1.00000
      2      -7.4535      1.00000
      3      -5.4665      1.00000
      4      -2.5830      1.00000
      5       0.5631      1.00000
      6       3.7195     -0.00000
      7       4.7327     -0.00000
      8       5.5110     -0.00000
      9       6.5360     -0.00000
     10       7.1980     -0.00000
     11       8.5355      0.00000
     12       8.7638      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.8210      1.00000
      2      -7.4535      1.00000
      3      -5.4665      1.00000
      4      -2.5830      1.00000
      5       0.5631      1.00000
      6       3.7195     -0.00000
      7       4.7327     -0.00000
      8       5.5110     -0.00000
      9       6.5360     -0.00000
     10       7.1980     -0.00000
     11       8.5355      0.00000
     12       8.7642      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7559      1.00000
      2      -4.3729      1.00000
      3      -2.4179      1.00000
      4      -1.4882      1.00000
      5      -0.2410      1.00000
      6       0.7974      1.00000
      7       2.1221      1.00019
      8       3.7090     -0.00000
      9       4.8273     -0.00000
     10       7.1855     -0.00000
     11       7.6270     -0.00000
     12       9.9366      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.7559      1.00000
      2      -4.3729      1.00000
      3      -2.4179      1.00000
      4      -1.4882      1.00000
      5      -0.2410      1.00000
      6       0.7974      1.00000
      7       2.1221      1.00019
      8       3.7090     -0.00000
      9       4.8273     -0.00000
     10       7.1855     -0.00000
     11       7.6270     -0.00000
     12       9.9366      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.7559      1.00000
      2      -4.3729      1.00000
      3      -2.4179      1.00000
      4      -1.4882      1.00000
      5      -0.2409      1.00000
      6       0.7974      1.00000
      7       2.1221      1.00019
      8       3.7090     -0.00000
      9       4.8273     -0.00000
     10       7.1855     -0.00000
     11       7.6270     -0.00000
     12       9.9366      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.4323      1.00000
      2      -8.0686      1.00000
      3      -6.0833      1.00000
      4      -3.2060      1.00000
      5      -0.0196      1.00000
      6       3.8850     -0.00000
      7       5.9255     -0.00000
      8       7.2670     -0.00000
      9       7.3092     -0.00000
     10       8.2945      0.00000
     11       8.4300      0.00000
     12       8.6679      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4323      1.00000
      2      -8.0686      1.00000
      3      -6.0833      1.00000
      4      -3.2060      1.00000
      5      -0.0196      1.00000
      6       3.8850     -0.00000
      7       5.9255     -0.00000
      8       7.2670     -0.00000
      9       7.3092     -0.00000
     10       8.2945      0.00000
     11       8.4300      0.00000
     12       8.6679      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.4323      1.00000
      2      -8.0686      1.00000
      3      -6.0833      1.00000
      4      -3.2060      1.00000
      5      -0.0196      1.00000
      6       3.8850     -0.00000
      7       5.9255     -0.00000
      8       7.2670     -0.00000
      9       7.3092     -0.00000
     10       8.2945      0.00000
     11       8.4300      0.00000
     12       8.6679      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.9851      1.00000
      2      -5.6080      1.00000
      3      -3.6182      1.00000
      4      -0.7686      1.00000
      5       1.4424      1.00000
      6       2.3863      1.02559
      7       3.2409     -0.00040
      8       4.9026     -0.00000
      9       5.3970     -0.00000
     10       6.3868     -0.00000
     11       6.9943     -0.00000
     12       7.8488     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.9851      1.00000
      2      -5.6080      1.00000
      3      -3.6182      1.00000
      4      -0.7686      1.00000
      5       1.4424      1.00000
      6       2.3863      1.02559
      7       3.2409     -0.00040
      8       4.9026     -0.00000
      9       5.3970     -0.00000
     10       6.3868     -0.00000
     11       6.9943     -0.00000
     12       7.8489     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.9851      1.00000
      2      -5.6080      1.00000
      3      -3.6182      1.00000
      4      -0.7686      1.00000
      5       1.4424      1.00000
      6       2.3863      1.02558
      7       3.2409     -0.00040
      8       4.9026     -0.00000
      9       5.3970     -0.00000
     10       6.3868     -0.00000
     11       6.9943     -0.00000
     12       7.8489     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.9851      1.00000
      2      -5.6080      1.00000
      3      -3.6182      1.00000
      4      -0.7686      1.00000
      5       1.4424      1.00000
      6       2.3863      1.02559
      7       3.2409     -0.00040
      8       4.9026     -0.00000
      9       5.3970     -0.00000
     10       6.3868     -0.00000
     11       6.9943     -0.00000
     12       7.8489     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.9851      1.00000
      2      -5.6080      1.00000
      3      -3.6182      1.00000
      4      -0.7686      1.00000
      5       1.4424      1.00000
      6       2.3863      1.02558
      7       3.2409     -0.00040
      8       4.9026     -0.00000
      9       5.3970     -0.00000
     10       6.3868     -0.00000
     11       6.9943     -0.00000
     12       7.8489     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.9851      1.00000
      2      -5.6080      1.00000
      3      -3.6182      1.00000
      4      -0.7686      1.00000
      5       1.4424      1.00000
      6       2.3863      1.02559
      7       3.2409     -0.00040
      8       4.9026     -0.00000
      9       5.3970     -0.00000
     10       6.3868     -0.00000
     11       6.9943     -0.00000
     12       7.8488     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.3218      1.00000
      2      -3.2843      1.00000
      3      -1.9647      1.00000
      4      -1.9404      1.00000
      5      -0.2954      1.00000
      6       0.5642      1.00000
      7       2.9082     -0.03029
      8       3.2061     -0.00092
      9       4.9837     -0.00000
     10       5.9770     -0.00000
     11       5.9815     -0.00000
     12       6.7875     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.3218      1.00000
      2      -3.2843      1.00000
      3      -1.9647      1.00000
      4      -1.9404      1.00000
      5      -0.2954      1.00000
      6       0.5642      1.00000
      7       2.9082     -0.03029
      8       3.2061     -0.00092
      9       4.9837     -0.00000
     10       5.9770     -0.00000
     11       5.9815     -0.00000
     12       6.7875     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.3218      1.00000
      2      -3.2843      1.00000
      3      -1.9647      1.00000
      4      -1.9404      1.00000
      5      -0.2954      1.00000
      6       0.5642      1.00000
      7       2.9082     -0.03028
      8       3.2062     -0.00092
      9       4.9837     -0.00000
     10       5.9770     -0.00000
     11       5.9815     -0.00000
     12       6.7875     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.9183      1.00000
      2      -2.5467      1.00000
      3      -0.6298      1.00000
      4       0.3057      1.00000
      5       0.3150      1.00000
      6       1.3707      1.00000
      7       1.7344      1.00000
      8       2.5454      0.97531
      9       3.7884     -0.00000
     10       4.3613     -0.00000
     11       5.4902     -0.00000
     12       6.6259     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9183      1.00000
      2      -2.5467      1.00000
      3      -0.6298      1.00000
      4       0.3057      1.00000
      5       0.3150      1.00000
      6       1.3707      1.00000
      7       1.7344      1.00000
      8       2.5454      0.97537
      9       3.7884     -0.00000
     10       4.3613     -0.00000
     11       5.4902     -0.00000
     12       6.5442     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.9183      1.00000
      2      -2.5467      1.00000
      3      -0.6298      1.00000
      4       0.3057      1.00000
      5       0.3150      1.00000
      6       1.3707      1.00000
      7       1.7344      1.00000
      8       2.5454      0.97536
      9       3.7884     -0.00000
     10       4.3613     -0.00000
     11       5.4902     -0.00000
     12       6.5441     -0.00000
 Fermi energy:         2.6950058445

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2634      1.00000
      2      -9.9078      1.00000
      3      -7.9293      1.00000
      4      -5.0782      1.00000
      5      -1.8151      1.00000
      6       2.3092      1.00951
      7       4.4788     -0.00000
      8       6.5254     -0.00000
      9       6.6526     -0.00000
     10      10.7182      0.00000
     11      10.9265      0.00000
     12      15.6296      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6532      1.00000
      2      -9.2953      1.00000
      3      -7.3148      1.00000
      4      -4.4538      1.00000
      5      -1.2144      1.00000
      6       2.8629      0.00375
      7       4.9881     -0.00000
      8       7.0162     -0.00000
      9       7.1335     -0.00000
     10      10.0988      0.00000
     11      10.9844      0.00000
     12      11.2112      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6532      1.00000
      2      -9.2953      1.00000
      3      -7.3148      1.00000
      4      -4.4538      1.00000
      5      -1.2144      1.00000
      6       2.8629      0.00376
      7       4.9881     -0.00000
      8       7.0162     -0.00000
      9       7.1335     -0.00000
     10      10.0988      0.00000
     11      10.9844      0.00000
     12      11.2118      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.6532      1.00000
      2      -9.2953      1.00000
      3      -7.3148      1.00000
      4      -4.4538      1.00000
      5      -1.2144      1.00000
      6       2.8629      0.00376
      7       4.9881     -0.00000
      8       7.0162     -0.00000
      9       7.1335     -0.00000
     10      10.0988      0.00000
     11      10.9843      0.00000
     12      11.2110      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.8210      1.00000
      2      -7.4535      1.00000
      3      -5.4666      1.00000
      4      -2.5831      1.00000
      5       0.5631      1.00000
      6       3.7194     -0.00000
      7       4.7327     -0.00000
      8       5.5109     -0.00000
      9       6.5360     -0.00000
     10       7.1979     -0.00000
     11       8.5355      0.00000
     12       8.7635      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.8210      1.00000
      2      -7.4535      1.00000
      3      -5.4666      1.00000
      4      -2.5831      1.00000
      5       0.5631      1.00000
      6       3.7195     -0.00000
      7       4.7327     -0.00000
      8       5.5109     -0.00000
      9       6.5360     -0.00000
     10       7.1979     -0.00000
     11       8.5355      0.00000
     12       8.7635      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.8210      1.00000
      2      -7.4535      1.00000
      3      -5.4666      1.00000
      4      -2.5831      1.00000
      5       0.5631      1.00000
      6       3.7195     -0.00000
      7       4.7327     -0.00000
      8       5.5109     -0.00000
      9       6.5360     -0.00000
     10       7.1979     -0.00000
     11       8.5355      0.00000
     12       8.7635      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7559      1.00000
      2      -4.3730      1.00000
      3      -2.4179      1.00000
      4      -1.4882      1.00000
      5      -0.2410      1.00000
      6       0.7973      1.00000
      7       2.1221      1.00019
      8       3.7090     -0.00000
      9       4.8273     -0.00000
     10       7.1855     -0.00000
     11       7.6270     -0.00000
     12       9.9365      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.7559      1.00000
      2      -4.3730      1.00000
      3      -2.4179      1.00000
      4      -1.4882      1.00000
      5      -0.2410      1.00000
      6       0.7973      1.00000
      7       2.1221      1.00019
      8       3.7090     -0.00000
      9       4.8273     -0.00000
     10       7.1855     -0.00000
     11       7.6270     -0.00000
     12       9.9366      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.7559      1.00000
      2      -4.3730      1.00000
      3      -2.4179      1.00000
      4      -1.4882      1.00000
      5      -0.2410      1.00000
      6       0.7974      1.00000
      7       2.1221      1.00019
      8       3.7090     -0.00000
      9       4.8273     -0.00000
     10       7.1855     -0.00000
     11       7.6270     -0.00000
     12       9.9365      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.4323      1.00000
      2      -8.0686      1.00000
      3      -6.0833      1.00000
      4      -3.2060      1.00000
      5      -0.0196      1.00000
      6       3.8849     -0.00000
      7       5.9255     -0.00000
      8       7.2669     -0.00000
      9       7.3093     -0.00000
     10       8.2965      0.00000
     11       8.4283      0.00000
     12       8.6611      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4323      1.00000
      2      -8.0686      1.00000
      3      -6.0833      1.00000
      4      -3.2060      1.00000
      5      -0.0196      1.00000
      6       3.8849     -0.00000
      7       5.9255     -0.00000
      8       7.2670     -0.00000
      9       7.3092     -0.00000
     10       8.2944      0.00000
     11       8.4241      0.00000
     12       8.6667      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.4323      1.00000
      2      -8.0686      1.00000
      3      -6.0833      1.00000
      4      -3.2060      1.00000
      5      -0.0196      1.00000
      6       3.8849     -0.00000
      7       5.9255     -0.00000
      8       7.2670     -0.00000
      9       7.3092     -0.00000
     10       8.2992      0.00000
     11       8.4274      0.00000
     12       8.6590      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.9852      1.00000
      2      -5.6080      1.00000
      3      -3.6182      1.00000
      4      -0.7687      1.00000
      5       1.4424      1.00000
      6       2.3863      1.02557
      7       3.2409     -0.00040
      8       4.9026     -0.00000
      9       5.3969     -0.00000
     10       6.3868     -0.00000
     11       6.9942     -0.00000
     12       7.8488     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.9852      1.00000
      2      -5.6080      1.00000
      3      -3.6182      1.00000
      4      -0.7687      1.00000
      5       1.4424      1.00000
      6       2.3863      1.02557
      7       3.2409     -0.00040
      8       4.9026     -0.00000
      9       5.3969     -0.00000
     10       6.3868     -0.00000
     11       6.9942     -0.00000
     12       7.8488     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.9852      1.00000
      2      -5.6080      1.00000
      3      -3.6182      1.00000
      4      -0.7687      1.00000
      5       1.4424      1.00000
      6       2.3863      1.02557
      7       3.2409     -0.00040
      8       4.9026     -0.00000
      9       5.3969     -0.00000
     10       6.3868     -0.00000
     11       6.9942     -0.00000
     12       7.8488     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.9852      1.00000
      2      -5.6080      1.00000
      3      -3.6182      1.00000
      4      -0.7687      1.00000
      5       1.4424      1.00000
      6       2.3863      1.02557
      7       3.2409     -0.00040
      8       4.9026     -0.00000
      9       5.3969     -0.00000
     10       6.3868     -0.00000
     11       6.9942     -0.00000
     12       7.8488     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.9852      1.00000
      2      -5.6080      1.00000
      3      -3.6182      1.00000
      4      -0.7687      1.00000
      5       1.4424      1.00000
      6       2.3863      1.02557
      7       3.2409     -0.00040
      8       4.9026     -0.00000
      9       5.3969     -0.00000
     10       6.3868     -0.00000
     11       6.9942     -0.00000
     12       7.8488     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.9852      1.00000
      2      -5.6080      1.00000
      3      -3.6182      1.00000
      4      -0.7687      1.00000
      5       1.4424      1.00000
      6       2.3863      1.02557
      7       3.2409     -0.00040
      8       4.9026     -0.00000
      9       5.3969     -0.00000
     10       6.3868     -0.00000
     11       6.9942     -0.00000
     12       7.8488     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.3218      1.00000
      2      -3.2843      1.00000
      3      -1.9647      1.00000
      4      -1.9404      1.00000
      5      -0.2954      1.00000
      6       0.5642      1.00000
      7       2.9082     -0.03026
      8       3.2061     -0.00092
      9       4.9837     -0.00000
     10       5.9770     -0.00000
     11       5.9814     -0.00000
     12       6.7875     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.3218      1.00000
      2      -3.2843      1.00000
      3      -1.9647      1.00000
      4      -1.9404      1.00000
      5      -0.2954      1.00000
      6       0.5642      1.00000
      7       2.9082     -0.03026
      8       3.2061     -0.00092
      9       4.9837     -0.00000
     10       5.9770     -0.00000
     11       5.9814     -0.00000
     12       6.7875     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.3218      1.00000
      2      -3.2843      1.00000
      3      -1.9647      1.00000
      4      -1.9404      1.00000
      5      -0.2954      1.00000
      6       0.5642      1.00000
      7       2.9082     -0.03027
      8       3.2061     -0.00092
      9       4.9837     -0.00000
     10       5.9770     -0.00000
     11       5.9814     -0.00000
     12       6.7875     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.9183      1.00000
      2      -2.5467      1.00000
      3      -0.6298      1.00000
      4       0.3057      1.00000
      5       0.3150      1.00000
      6       1.3707      1.00000
      7       1.7343      1.00000
      8       2.5453      0.97555
      9       3.7884     -0.00000
     10       4.3612     -0.00000
     11       5.4902     -0.00000
     12       6.5441     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9183      1.00000
      2      -2.5467      1.00000
      3      -0.6298      1.00000
      4       0.3057      1.00000
      5       0.3150      1.00000
      6       1.3707      1.00000
      7       1.7343      1.00000
      8       2.5453      0.97553
      9       3.7884     -0.00000
     10       4.3612     -0.00000
     11       5.4902     -0.00000
     12       6.5441     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.9183      1.00000
      2      -2.5467      1.00000
      3      -0.6298      1.00000
      4       0.3057      1.00000
      5       0.3150      1.00000
      6       1.3707      1.00000
      7       1.7343      1.00000
      8       2.5453      0.97553
      9       3.7884     -0.00000
     10       4.3612     -0.00000
     11       5.4902     -0.00000
     12       6.5441     -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   5.467   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
  8.083  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   5.467   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
115.884 -61.892  -0.000  -0.247  -0.000   0.000   0.001   0.000
-61.892  33.056   0.000   0.123   0.000  -0.000   0.001  -0.000
 -0.000   0.000   2.122  -0.000  -0.000  -0.329   0.000   0.000
 -0.247   0.123  -0.000   1.599  -0.000   0.000  -0.246  -0.000
 -0.000   0.000  -0.000  -0.000   2.122   0.000   0.000  -0.329
  0.000  -0.000  -0.329   0.000   0.000   0.051   0.000  -0.000
  0.001   0.001   0.000  -0.246   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   0.001  -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     26.0962: real time     26.2800
    FORNL :  cpu time      0.3094: real time      0.3142
    FORCOR:  cpu time      1.8781: real time      1.8889
    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
 -----------------------------------------------------------------------------------------------
   0.947E-05 -.105E-06 0.156E+03   0.416E-13 0.300E-13 -.155E+03   -.108E-04 -.195E-05 -.988E+00
   -.647E-06 0.135E-04 0.525E+02   -.144E-12 -.867E-13 -.529E+02   0.389E-06 -.183E-04 0.665E+00
   -.352E-06 0.707E-05 -.522E+02   0.151E-12 0.912E-13 0.527E+02   0.319E-06 -.970E-05 -.726E+00
   -.169E-04 0.663E-04 -.157E+03   -.480E-13 -.297E-13 0.155E+03   0.187E-04 -.736E-04 0.105E+01
 -----------------------------------------------------------------------------------------------
   -.917E-05 0.915E-04 0.394E-02   0.721E-15 0.484E-14 0.000E+00   0.856E-05 -.104E-03 -.632E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001      0.000002      0.262635
      1.42873      0.82488      2.35102        -0.000001     -0.000001      0.216169
      2.85746      1.64976      4.64830         0.000000      0.000002     -0.244232
      0.00000      0.00000      6.98871         0.000001     -0.000003     -0.234572
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000016      0.003372


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.91646100 eV

  energy  without entropy=      -10.92622741  energy(sigma->0) =      -10.91971647
 
 d Force = 0.1318519E-01[ 0.107E-01, 0.156E-01]  d Energy = 0.1335781E-01-0.173E-03
 d Force =-0.3522027E+01[-0.354E+01,-0.350E+01]  d Ewald  =-0.3522046E+01 0.195E-04


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


    POTLOK:  cpu time      1.8808: real time      1.8922


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.779E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5128
 eigenvalue spectrum of G is  2.5128


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


    WAVPRE:  cpu time      0.0053: real time      0.0880
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0208: real time      0.0209
    POTLOK:  cpu time      1.8800: real time      1.8919
    EDDIAG:  cpu time     35.3257: real time     35.6196
    CHARGE:  cpu time      0.0978: real time      0.0989
 writing wavefunctions
     LOOP+:  cpu time    626.2178: real time    631.9279


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


    POTLOK:  cpu time      0.6422: real time      0.6480
    SETDIJ:  cpu time      1.2385: real time      1.2438
    TRIAL :  cpu time     35.5067: real time     35.8108
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.4896: real time     37.8067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3619395E-01  (-0.2744031E-01)
 number of electron      12.0000000 magnetization      -0.0000179
 augmentation part       -0.0008206 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -518.82201753
  -exchange      EXHF   =        26.62450663
  -V(xc)+E(xc)   XCENC  =       -66.86442650
  PAW double counting   =     80141.12902033   -80060.36826760
  entropy T*S    EENTRO =         0.01011052
  eigenvalues    EBANDS =       -36.03879794
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88025838 eV

  energy without entropy =      -10.89036890  energy(sigma->0) =      -10.88362856
  exchange ACFDT corr.  =         0.00374397  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6474
    SETDIJ:  cpu time      1.2399: real time      1.2458
    TRIAL :  cpu time     35.4359: real time     35.7405
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.4177: real time     37.7349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2120717E-01  (-0.1793784E-01)
 number of electron      12.0000000 magnetization      -0.0000149
 augmentation part       -0.0007582 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -520.45477370
  -exchange      EXHF   =        26.63486720
  -V(xc)+E(xc)   XCENC  =       -66.86156630
  PAW double counting   =     80088.39442689   -80007.63410672
  entropy T*S    EENTRO =         0.01015679
  eigenvalues    EBANDS =       -34.44002625
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90146556 eV

  energy without entropy =      -10.91162235  energy(sigma->0) =      -10.90485115
  exchange ACFDT corr.  =         0.00375009  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6475
    SETDIJ:  cpu time      1.2377: real time      1.2430
    TRIAL :  cpu time     35.5592: real time     35.8686
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     37.5384: real time     37.8603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267246E-01  (-0.9116715E-02)
 number of electron      12.0000000 magnetization      -0.0000128
 augmentation part       -0.0006826 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -521.63361272
  -exchange      EXHF   =        26.64441846
  -V(xc)+E(xc)   XCENC  =       -66.85903105
  PAW double counting   =     80039.93027766   -79959.17028976
  entropy T*S    EENTRO =         0.01028393
  eigenvalues    EBANDS =       -33.28566021
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91413802 eV

  energy without entropy =      -10.92442194  energy(sigma->0) =      -10.91756599
  exchange ACFDT corr.  =         0.00376248  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6474
    SETDIJ:  cpu time      1.2415: real time      1.2473
    TRIAL :  cpu time     35.5985: real time     35.9037
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0976: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time     37.5812: real time     37.8989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6911535E-02  (-0.5653664E-02)
 number of electron      12.0000000 magnetization      -0.0000113
 augmentation part       -0.0006007 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -521.65500991
  -exchange      EXHF   =        26.64868716
  -V(xc)+E(xc)   XCENC  =       -66.85814093
  PAW double counting   =     80017.11837587   -79936.35843592
  entropy T*S    EENTRO =         0.01045366
  eigenvalues    EBANDS =       -33.27641255
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92104955 eV

  energy without entropy =      -10.93150321  energy(sigma->0) =      -10.92453411
  exchange ACFDT corr.  =         0.00386852  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6471
    SETDIJ:  cpu time      1.2407: real time      1.2461
    TRIAL :  cpu time     35.6584: real time     35.9703
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.6411: real time     37.9650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4169697E-02  (-0.2652587E-02)
 number of electron      12.0000000 magnetization      -0.0000100
 augmentation part       -0.0005268 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -521.05681233
  -exchange      EXHF   =        26.64914421
  -V(xc)+E(xc)   XCENC  =       -66.85835567
  PAW double counting   =     80024.69139218   -79943.93124733
  entropy T*S    EENTRO =         0.01060889
  eigenvalues    EBANDS =       -33.87939677
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92521925 eV

  energy without entropy =      -10.93582815  energy(sigma->0) =      -10.92875555
  exchange ACFDT corr.  =         0.00401019  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2411: real time      1.2469
    TRIAL :  cpu time     35.6289: real time     35.9373
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0988: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     37.6126: real time     37.9335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1866312E-02  (-0.1370741E-02)
 number of electron      12.0000000 magnetization      -0.0000090
 augmentation part       -0.0004689 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -520.63187755
  -exchange      EXHF   =        26.64925244
  -V(xc)+E(xc)   XCENC  =       -66.85852598
  PAW double counting   =     80058.93621801   -79978.17597770
  entropy T*S    EENTRO =         0.01071651
  eigenvalues    EBANDS =       -34.30638649
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92708556 eV

  energy without entropy =      -10.93780207  energy(sigma->0) =      -10.93065773
  exchange ACFDT corr.  =         0.00413659  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6415: real time      0.6476
    SETDIJ:  cpu time      1.2423: real time      1.2476
    TRIAL :  cpu time     35.6569: real time     35.9643
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.6408: real time     37.9607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071316E-02  (-0.9531790E-03)
 number of electron      12.0000000 magnetization      -0.0000083
 augmentation part       -0.0004234 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -520.64336314
  -exchange      EXHF   =        26.65037940
  -V(xc)+E(xc)   XCENC  =       -66.85826368
  PAW double counting   =     80109.75893573   -80028.99868159
  entropy T*S    EENTRO =         0.01078128
  eigenvalues    EBANDS =       -34.29748292
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92815688 eV

  energy without entropy =      -10.93893815  energy(sigma->0) =      -10.93175064
  exchange ACFDT corr.  =         0.00422086  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6418: real time      0.6473
    SETDIJ:  cpu time      1.2394: real time      1.2447
    TRIAL :  cpu time     35.6209: real time     35.9258
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     37.6028: real time     37.9197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7369578E-03  (-0.5198126E-03)
 number of electron      12.0000000 magnetization      -0.0000079
 augmentation part       -0.0003827 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -520.88128203
  -exchange      EXHF   =        26.65183917
  -V(xc)+E(xc)   XCENC  =       -66.85785475
  PAW double counting   =     80168.24424316   -80087.48411196
  entropy T*S    EENTRO =         0.01082550
  eigenvalues    EBANDS =       -34.06211151
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92889384 eV

  energy without entropy =      -10.93971934  energy(sigma->0) =      -10.93250234
  exchange ACFDT corr.  =         0.00426916  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2390: real time      1.2443
    TRIAL :  cpu time     35.6500: real time     35.9619
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     37.6319: real time     37.9562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3943758E-03  (-0.3013197E-03)
 number of electron      12.0000000 magnetization      -0.0000076
 augmentation part       -0.0003425 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -521.06228211
  -exchange      EXHF   =        26.65271432
  -V(xc)+E(xc)   XCENC  =       -66.85762526
  PAW double counting   =     80228.62730628   -80147.86723171
  entropy T*S    EENTRO =         0.01086460
  eigenvalues    EBANDS =       -33.88259805
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92928821 eV

  energy without entropy =      -10.94015281  energy(sigma->0) =      -10.93290974
  exchange ACFDT corr.  =         0.00430161  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6472
    SETDIJ:  cpu time      1.2384: real time      1.2441
    TRIAL :  cpu time     35.6246: real time     35.9349
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0978: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     37.6040: real time     37.9268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2473994E-03  (-0.2010192E-03)
 number of electron      12.0000000 magnetization      -0.0000072
 augmentation part       -0.0003035 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -521.07693595
  -exchange      EXHF   =        26.65279568
  -V(xc)+E(xc)   XCENC  =       -66.85764308
  PAW double counting   =     80288.53097395   -80207.77093623
  entropy T*S    EENTRO =         0.01090040
  eigenvalues    EBANDS =       -33.86825739
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92953561 eV

  energy without entropy =      -10.94043601  energy(sigma->0) =      -10.93316908
  exchange ACFDT corr.  =         0.00433137  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6473
    SETDIJ:  cpu time      1.2385: real time      1.2439
    TRIAL :  cpu time     35.5318: real time     35.8377
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0988: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     37.5127: real time     37.8307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1600479E-03  (-0.1026357E-03)
 number of electron      12.0000000 magnetization      -0.0000069
 augmentation part       -0.0002696 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -520.99186460
  -exchange      EXHF   =        26.65247177
  -V(xc)+E(xc)   XCENC  =       -66.85778409
  PAW double counting   =     80346.11209077   -80265.35198236
  entropy T*S    EENTRO =         0.01092942
  eigenvalues    EBANDS =       -33.95313036
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92969566 eV

  energy without entropy =      -10.94062508  energy(sigma->0) =      -10.93333880
  exchange ACFDT corr.  =         0.00435939  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2407: real time      1.2462
    TRIAL :  cpu time     35.5737: real time     35.8833
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.5577: real time     37.8794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7893456E-04  (-0.5104881E-04)
 number of electron      12.0000000 magnetization      -0.0000064
 augmentation part       -0.0002427 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -520.92210876
  -exchange      EXHF   =        26.65226463
  -V(xc)+E(xc)   XCENC  =       -66.85788098
  PAW double counting   =     80399.34286675   -80318.58280168
  entropy T*S    EENTRO =         0.01095076
  eigenvalues    EBANDS =       -34.02264678
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92977459 eV

  energy without entropy =      -10.94072535  energy(sigma->0) =      -10.93342485
  exchange ACFDT corr.  =         0.00438211  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6481
    SETDIJ:  cpu time      1.2419: real time      1.2473
    TRIAL :  cpu time     35.5346: real time     35.8402
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.5190: real time     37.8369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4106930E-04  (-0.2986694E-04)
 number of electron      12.0000000 magnetization      -0.0000059
 augmentation part       -0.0002216 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -520.91593024
  -exchange      EXHF   =        26.65237655
  -V(xc)+E(xc)   XCENC  =       -66.85786828
  PAW double counting   =     80446.42321860   -80365.66317251
  entropy T*S    EENTRO =         0.01096676
  eigenvalues    EBANDS =       -34.02899336
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92981566 eV

  energy without entropy =      -10.94078243  energy(sigma->0) =      -10.93347125
  exchange ACFDT corr.  =         0.00439843  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6417: real time      0.6473
    SETDIJ:  cpu time      1.2425: real time      1.2480
    TRIAL :  cpu time     35.5423: real time     35.8508
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.5263: real time     37.8470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2375898E-04  (-0.1492939E-04)
 number of electron      12.0000000 magnetization      -0.0000055
 augmentation part       -0.0002051 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -520.94770168
  -exchange      EXHF   =        26.65265955
  -V(xc)+E(xc)   XCENC  =       -66.85779513
  PAW double counting   =     80487.55485515   -80406.79487514
  entropy T*S    EENTRO =         0.01098015
  eigenvalues    EBANDS =       -33.99755174
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92983942 eV

  energy without entropy =      -10.94081957  energy(sigma->0) =      -10.93349947
  exchange ACFDT corr.  =         0.00441032  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6475
    SETDIJ:  cpu time      1.2387: real time      1.2441
    TRIAL :  cpu time     35.6455: real time     35.9534
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.6261: real time     37.9459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1164635E-04  (-0.7882524E-05)
 number of electron      12.0000000 magnetization      -0.0000050
 augmentation part       -0.0001927 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -520.97582967
  -exchange      EXHF   =        26.65291033
  -V(xc)+E(xc)   XCENC  =       -66.85773015
  PAW double counting   =     80522.55163132   -80441.79166159
  entropy T*S    EENTRO =         0.01099212
  eigenvalues    EBANDS =       -33.96975427
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92985107 eV

  energy without entropy =      -10.94084319  energy(sigma->0) =      -10.93351511
  exchange ACFDT corr.  =         0.00442019  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6482
    SETDIJ:  cpu time      1.2401: real time      1.2455
    TRIAL :  cpu time     35.6177: real time     35.9244
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     35.3267: real time     35.6224
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     72.9271: real time     73.5417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6622940E-05  (-0.5420912E-05)
 number of electron      12.0000000 magnetization      -0.0000045
 augmentation part       -0.0001837 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.54016966
  -Hartree energ DENC   =      -520.98219155
  -exchange      EXHF   =        26.65306902
  -V(xc)+E(xc)   XCENC  =       -66.85770453
  PAW double counting   =     80551.41630856   -80470.65635103
  entropy T*S    EENTRO =         0.01100257
  eigenvalues    EBANDS =       -33.96355301
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92985769 eV

  energy without entropy =      -10.94086026  energy(sigma->0) =      -10.93352521
  exchange ACFDT corr.  =         0.00442914  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0197


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3981       2 -70.2320       3 -70.2199       4 -70.3849
 
 
 
 E-fermi :   2.7275     XC(G=0):  -4.7775     alpha+bet : -8.1680

 Fermi energy:         2.7275196007

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3399      1.00000
      2      -9.8607      1.00000
      3      -7.9758      1.00000
      4      -5.0469      1.00000
      5      -1.8102      1.00000
      6       2.3694      1.01428
      7       4.4872     -0.00000
      8       6.5427     -0.00000
      9       6.6606     -0.00000
     10      10.7132      0.00000
     11      10.9540      0.00000
     12      15.5301      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7301      1.00000
      2      -9.2479      1.00000
      3      -7.3618      1.00000
      4      -4.4229      1.00000
      5      -1.2102      1.00000
      6       2.9201     -0.01923
      7       4.9963     -0.00000
      8       7.0306     -0.00000
      9       7.1417     -0.00000
     10      10.0234      0.00000
     11      11.0308      0.00000
     12      11.2098      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7301      1.00000
      2      -9.2479      1.00000
      3      -7.3618      1.00000
      4      -4.4229      1.00000
      5      -1.2102      1.00000
      6       2.9201     -0.01923
      7       4.9963     -0.00000
      8       7.0306     -0.00000
      9       7.1417     -0.00000
     10      10.0234      0.00000
     11      11.0308      0.00000
     12      11.2095      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7301      1.00000
      2      -9.2479      1.00000
      3      -7.3618      1.00000
      4      -4.4229      1.00000
      5      -1.2102      1.00000
      6       2.9201     -0.01923
      7       4.9963     -0.00000
      8       7.0306     -0.00000
      9       7.1417     -0.00000
     10      10.0234      0.00000
     11      11.0308      0.00000
     12      11.2096      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.8987      1.00000
      2      -7.4051      1.00000
      3      -5.5151      1.00000
      4      -2.5534      1.00000
      5       0.5653      1.00000
      6       3.6690     -0.00000
      7       4.7635     -0.00000
      8       5.5627     -0.00000
      9       6.5317     -0.00000
     10       7.1611     -0.00000
     11       8.5522      0.00000
     12       8.7723      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.8987      1.00000
      2      -7.4051      1.00000
      3      -5.5151      1.00000
      4      -2.5534      1.00000
      5       0.5653      1.00000
      6       3.6690     -0.00000
      7       4.7635     -0.00000
      8       5.5627     -0.00000
      9       6.5317     -0.00000
     10       7.1611     -0.00000
     11       8.5522      0.00000
     12       8.7724      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.8987      1.00000
      2      -7.4051      1.00000
      3      -5.5151      1.00000
      4      -2.5534      1.00000
      5       0.5653      1.00000
      6       3.6690     -0.00000
      7       4.7635     -0.00000
      8       5.5627     -0.00000
      9       6.5317     -0.00000
     10       7.1611     -0.00000
     11       8.5522      0.00000
     12       8.7725      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8354      1.00000
      2      -4.3225      1.00000
      3      -2.4673      1.00000
      4      -1.5691      1.00000
      5      -0.1934      1.00000
      6       0.8207      1.00000
      7       2.0861      1.00003
      8       3.7102     -0.00000
      9       4.8590     -0.00000
     10       7.2373     -0.00000
     11       7.6280     -0.00000
     12       9.8586      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8354      1.00000
      2      -4.3225      1.00000
      3      -2.4673      1.00000
      4      -1.5691      1.00000
      5      -0.1934      1.00000
      6       0.8207      1.00000
      7       2.0861      1.00003
      8       3.7102     -0.00000
      9       4.8590     -0.00000
     10       7.2373     -0.00000
     11       7.6280     -0.00000
     12       9.8586      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8354      1.00000
      2      -4.3225      1.00000
      3      -2.4673      1.00000
      4      -1.5691      1.00000
      5      -0.1934      1.00000
      6       0.8207      1.00000
      7       2.0861      1.00003
      8       3.7102     -0.00000
      9       4.8590     -0.00000
     10       7.2373     -0.00000
     11       7.6280     -0.00000
     12       9.8586      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5097      1.00000
      2      -8.0206      1.00000
      3      -6.1314      1.00000
      4      -3.1758      1.00000
      5      -0.0166      1.00000
      6       3.9316     -0.00000
      7       5.9316     -0.00000
      8       7.2195     -0.00000
      9       7.2417     -0.00000
     10       8.3085      0.00000
     11       8.4401      0.00000
     12       8.7167      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.5097      1.00000
      2      -8.0206      1.00000
      3      -6.1314      1.00000
      4      -3.1758      1.00000
      5      -0.0166      1.00000
      6       3.9316     -0.00000
      7       5.9316     -0.00000
      8       7.2195     -0.00000
      9       7.2417     -0.00000
     10       8.3085      0.00000
     11       8.4401      0.00000
     12       8.7167      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5097      1.00000
      2      -8.0206      1.00000
      3      -6.1314      1.00000
      4      -3.1758      1.00000
      5      -0.0166      1.00000
      6       3.9316     -0.00000
      7       5.9316     -0.00000
      8       7.2195     -0.00000
      9       7.2417     -0.00000
     10       8.3085      0.00000
     11       8.4401      0.00000
     12       8.7167      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.0639      1.00000
      2      -5.5585      1.00000
      3      -3.6683      1.00000
      4      -0.7431      1.00000
      5       1.3800      1.00000
      6       2.3791      1.01640
      7       3.2895     -0.00028
      8       4.8549     -0.00000
      9       5.3435     -0.00000
     10       6.4221     -0.00000
     11       7.0365     -0.00000
     12       7.8874     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.0639      1.00000
      2      -5.5585      1.00000
      3      -3.6683      1.00000
      4      -0.7431      1.00000
      5       1.3800      1.00000
      6       2.3791      1.01640
      7       3.2895     -0.00028
      8       4.8549     -0.00000
      9       5.3434     -0.00000
     10       6.4221     -0.00000
     11       7.0365     -0.00000
     12       7.8874     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.0639      1.00000
      2      -5.5585      1.00000
      3      -3.6683      1.00000
      4      -0.7431      1.00000
      5       1.3800      1.00000
      6       2.3791      1.01640
      7       3.2895     -0.00028
      8       4.8549     -0.00000
      9       5.3435     -0.00000
     10       6.4221     -0.00000
     11       7.0365     -0.00000
     12       7.8874     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.0639      1.00000
      2      -5.5585      1.00000
      3      -3.6683      1.00000
      4      -0.7431      1.00000
      5       1.3800      1.00000
      6       2.3791      1.01640
      7       3.2895     -0.00028
      8       4.8549     -0.00000
      9       5.3434     -0.00000
     10       6.4221     -0.00000
     11       7.0365     -0.00000
     12       7.8874     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.0639      1.00000
      2      -5.5585      1.00000
      3      -3.6683      1.00000
      4      -0.7431      1.00000
      5       1.3800      1.00000
      6       2.3791      1.01640
      7       3.2895     -0.00028
      8       4.8549     -0.00000
      9       5.3435     -0.00000
     10       6.4221     -0.00000
     11       7.0365     -0.00000
     12       7.8874     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.0639      1.00000
      2      -5.5585      1.00000
      3      -3.6683      1.00000
      4      -0.7431      1.00000
      5       1.3800      1.00000
      6       2.3791      1.01640
      7       3.2895     -0.00028
      8       4.8549     -0.00000
      9       5.3435     -0.00000
     10       6.4221     -0.00000
     11       7.0365     -0.00000
     12       7.8874     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.3911      1.00000
      2      -3.3771      1.00000
      3      -1.9144      1.00000
      4      -1.8917      1.00000
      5      -0.3431      1.00000
      6       0.5136      1.00000
      7       2.9413     -0.03025
      8       3.2212     -0.00142
      9       4.9384     -0.00000
     10       5.9697     -0.00000
     11       5.9844     -0.00000
     12       6.8397     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.3911      1.00000
      2      -3.3771      1.00000
      3      -1.9144      1.00000
      4      -1.8917      1.00000
      5      -0.3431      1.00000
      6       0.5136      1.00000
      7       2.9413     -0.03025
      8       3.2212     -0.00142
      9       4.9384     -0.00000
     10       5.9697     -0.00000
     11       5.9844     -0.00000
     12       6.8397     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.3911      1.00000
      2      -3.3771      1.00000
      3      -1.9144      1.00000
      4      -1.8917      1.00000
      5      -0.3431      1.00000
      6       0.5136      1.00000
      7       2.9413     -0.03023
      8       3.2212     -0.00142
      9       4.9384     -0.00000
     10       5.9697     -0.00000
     11       5.9845     -0.00000
     12       6.8397     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.9988      1.00000
      2      -2.4963      1.00000
      3      -0.6805      1.00000
      4       0.2212      1.00000
      5       0.2362      1.00000
      6       1.4229      1.00000
      7       1.7737      1.00000
      8       2.5426      1.01619
      9       3.7763     -0.00000
     10       4.3175     -0.00000
     11       5.4913     -0.00000
     12       6.6258     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9988      1.00000
      2      -2.4963      1.00000
      3      -0.6805      1.00000
      4       0.2212      1.00000
      5       0.2362      1.00000
      6       1.4229      1.00000
      7       1.7737      1.00000
      8       2.5426      1.01623
      9       3.7763     -0.00000
     10       4.3176     -0.00000
     11       5.4913     -0.00000
     12       6.5731     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.9988      1.00000
      2      -2.4963      1.00000
      3      -0.6805      1.00000
      4       0.2212      1.00000
      5       0.2362      1.00000
      6       1.4229      1.00000
      7       1.7737      1.00000
      8       2.5426      1.01623
      9       3.7763     -0.00000
     10       4.3175     -0.00000
     11       5.4913     -0.00000
     12       6.5731     -0.00000
 Fermi energy:         2.7275196007

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3399      1.00000
      2      -9.8607      1.00000
      3      -7.9758      1.00000
      4      -5.0469      1.00000
      5      -1.8102      1.00000
      6       2.3694      1.01427
      7       4.4872     -0.00000
      8       6.5427     -0.00000
      9       6.6606     -0.00000
     10      10.7132      0.00000
     11      10.9540      0.00000
     12      15.5393      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7301      1.00000
      2      -9.2479      1.00000
      3      -7.3618      1.00000
      4      -4.4229      1.00000
      5      -1.2102      1.00000
      6       2.9201     -0.01921
      7       4.9963     -0.00000
      8       7.0306     -0.00000
      9       7.1417     -0.00000
     10      10.0234      0.00000
     11      11.0308      0.00000
     12      11.2096      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7301      1.00000
      2      -9.2479      1.00000
      3      -7.3618      1.00000
      4      -4.4229      1.00000
      5      -1.2102      1.00000
      6       2.9201     -0.01921
      7       4.9963     -0.00000
      8       7.0306     -0.00000
      9       7.1417     -0.00000
     10      10.0234      0.00000
     11      11.0308      0.00000
     12      11.2098      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7301      1.00000
      2      -9.2479      1.00000
      3      -7.3618      1.00000
      4      -4.4229      1.00000
      5      -1.2102      1.00000
      6       2.9201     -0.01921
      7       4.9963     -0.00000
      8       7.0306     -0.00000
      9       7.1417     -0.00000
     10      10.0234      0.00000
     11      11.0308      0.00000
     12      11.2096      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.8987      1.00000
      2      -7.4051      1.00000
      3      -5.5151      1.00000
      4      -2.5534      1.00000
      5       0.5653      1.00000
      6       3.6690     -0.00000
      7       4.7635     -0.00000
      8       5.5627     -0.00000
      9       6.5317     -0.00000
     10       7.1611     -0.00000
     11       8.5522      0.00000
     12       8.7723      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.8987      1.00000
      2      -7.4051      1.00000
      3      -5.5151      1.00000
      4      -2.5534      1.00000
      5       0.5653      1.00000
      6       3.6690     -0.00000
      7       4.7635     -0.00000
      8       5.5627     -0.00000
      9       6.5317     -0.00000
     10       7.1611     -0.00000
     11       8.5522      0.00000
     12       8.7723      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.8987      1.00000
      2      -7.4051      1.00000
      3      -5.5151      1.00000
      4      -2.5534      1.00000
      5       0.5653      1.00000
      6       3.6690     -0.00000
      7       4.7635     -0.00000
      8       5.5627     -0.00000
      9       6.5317     -0.00000
     10       7.1611     -0.00000
     11       8.5522      0.00000
     12       8.7723      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8354      1.00000
      2      -4.3225      1.00000
      3      -2.4673      1.00000
      4      -1.5691      1.00000
      5      -0.1934      1.00000
      6       0.8207      1.00000
      7       2.0861      1.00003
      8       3.7102     -0.00000
      9       4.8590     -0.00000
     10       7.2373     -0.00000
     11       7.6280     -0.00000
     12       9.8581      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8354      1.00000
      2      -4.3225      1.00000
      3      -2.4673      1.00000
      4      -1.5691      1.00000
      5      -0.1934      1.00000
      6       0.8207      1.00000
      7       2.0861      1.00003
      8       3.7102     -0.00000
      9       4.8590     -0.00000
     10       7.2373     -0.00000
     11       7.6280     -0.00000
     12       9.8585      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8354      1.00000
      2      -4.3225      1.00000
      3      -2.4673      1.00000
      4      -1.5691      1.00000
      5      -0.1934      1.00000
      6       0.8207      1.00000
      7       2.0861      1.00003
      8       3.7102     -0.00000
      9       4.8590     -0.00000
     10       7.2373     -0.00000
     11       7.6280     -0.00000
     12       9.8581      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5097      1.00000
      2      -8.0206      1.00000
      3      -6.1314      1.00000
      4      -3.1758      1.00000
      5      -0.0166      1.00000
      6       3.9316     -0.00000
      7       5.9316     -0.00000
      8       7.2193     -0.00000
      9       7.2418     -0.00000
     10       8.3076      0.00000
     11       8.4413      0.00000
     12       8.6995      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.5097      1.00000
      2      -8.0206      1.00000
      3      -6.1314      1.00000
      4      -3.1758      1.00000
      5      -0.0166      1.00000
      6       3.9316     -0.00000
      7       5.9316     -0.00000
      8       7.2194     -0.00000
      9       7.2417     -0.00000
     10       8.3081      0.00000
     11       8.4348      0.00000
     12       8.7130      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5097      1.00000
      2      -8.0206      1.00000
      3      -6.1314      1.00000
      4      -3.1758      1.00000
      5      -0.0166      1.00000
      6       3.9316     -0.00000
      7       5.9316     -0.00000
      8       7.2194     -0.00000
      9       7.2418     -0.00000
     10       8.3095      0.00000
     11       8.4391      0.00000
     12       8.6974      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.0639      1.00000
      2      -5.5585      1.00000
      3      -3.6683      1.00000
      4      -0.7431      1.00000
      5       1.3800      1.00000
      6       2.3791      1.01640
      7       3.2895     -0.00028
      8       4.8549     -0.00000
      9       5.3435     -0.00000
     10       6.4221     -0.00000
     11       7.0365     -0.00000
     12       7.8874     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.0639      1.00000
      2      -5.5585      1.00000
      3      -3.6683      1.00000
      4      -0.7431      1.00000
      5       1.3800      1.00000
      6       2.3791      1.01640
      7       3.2895     -0.00028
      8       4.8549     -0.00000
      9       5.3435     -0.00000
     10       6.4221     -0.00000
     11       7.0365     -0.00000
     12       7.8874     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.0639      1.00000
      2      -5.5585      1.00000
      3      -3.6683      1.00000
      4      -0.7431      1.00000
      5       1.3800      1.00000
      6       2.3791      1.01640
      7       3.2895     -0.00028
      8       4.8549     -0.00000
      9       5.3435     -0.00000
     10       6.4221     -0.00000
     11       7.0365     -0.00000
     12       7.8874     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.0639      1.00000
      2      -5.5585      1.00000
      3      -3.6683      1.00000
      4      -0.7431      1.00000
      5       1.3800      1.00000
      6       2.3791      1.01640
      7       3.2895     -0.00028
      8       4.8549     -0.00000
      9       5.3435     -0.00000
     10       6.4221     -0.00000
     11       7.0365     -0.00000
     12       7.8874     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.0639      1.00000
      2      -5.5585      1.00000
      3      -3.6683      1.00000
      4      -0.7431      1.00000
      5       1.3800      1.00000
      6       2.3791      1.01640
      7       3.2895     -0.00028
      8       4.8549     -0.00000
      9       5.3435     -0.00000
     10       6.4221     -0.00000
     11       7.0365     -0.00000
     12       7.8874     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.0639      1.00000
      2      -5.5585      1.00000
      3      -3.6683      1.00000
      4      -0.7431      1.00000
      5       1.3800      1.00000
      6       2.3791      1.01640
      7       3.2895     -0.00028
      8       4.8549     -0.00000
      9       5.3435     -0.00000
     10       6.4221     -0.00000
     11       7.0365     -0.00000
     12       7.8874     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.3911      1.00000
      2      -3.3771      1.00000
      3      -1.9144      1.00000
      4      -1.8917      1.00000
      5      -0.3431      1.00000
      6       0.5136      1.00000
      7       2.9413     -0.03023
      8       3.2212     -0.00142
      9       4.9384     -0.00000
     10       5.9697     -0.00000
     11       5.9845     -0.00000
     12       6.8397     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.3911      1.00000
      2      -3.3771      1.00000
      3      -1.9144      1.00000
      4      -1.8917      1.00000
      5      -0.3431      1.00000
      6       0.5136      1.00000
      7       2.9413     -0.03023
      8       3.2212     -0.00142
      9       4.9384     -0.00000
     10       5.9697     -0.00000
     11       5.9844     -0.00000
     12       6.8397     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.3911      1.00000
      2      -3.3771      1.00000
      3      -1.9144      1.00000
      4      -1.8917      1.00000
      5      -0.3432      1.00000
      6       0.5136      1.00000
      7       2.9413     -0.03024
      8       3.2212     -0.00142
      9       4.9384     -0.00000
     10       5.9697     -0.00000
     11       5.9844     -0.00000
     12       6.8397     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.9988      1.00000
      2      -2.4963      1.00000
      3      -0.6805      1.00000
      4       0.2212      1.00000
      5       0.2362      1.00000
      6       1.4229      1.00000
      7       1.7737      1.00000
      8       2.5426      1.01624
      9       3.7763     -0.00000
     10       4.3175     -0.00000
     11       5.4913     -0.00000
     12       6.5731     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9988      1.00000
      2      -2.4963      1.00000
      3      -0.6805      1.00000
      4       0.2212      1.00000
      5       0.2362      1.00000
      6       1.4229      1.00000
      7       1.7737      1.00000
      8       2.5426      1.01622
      9       3.7763     -0.00000
     10       4.3175     -0.00000
     11       5.4913     -0.00000
     12       6.5731     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.9988      1.00000
      2      -2.4963      1.00000
      3      -0.6805      1.00000
      4       0.2212      1.00000
      5       0.2362      1.00000
      6       1.4229      1.00000
      7       1.7737      1.00000
      8       2.5426      1.01622
      9       3.7763     -0.00000
     10       4.3175     -0.00000
     11       5.4913     -0.00000
     12       6.5731     -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  23.548  -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   5.469   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  15.769   0.000   0.000
 -0.008  -0.013   0.000   5.469   0.000   0.000  15.777   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.769
 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  23.548  -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   5.469  -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  15.769   0.000   0.000
 -0.008  -0.013   0.000   5.469  -0.000   0.000  15.777  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.769
 total augmentation occupancy for first ion, spin component:           1
115.638 -61.761  -0.000  -0.293  -0.000   0.000   0.009   0.000
-61.761  32.986   0.000   0.148   0.000  -0.000  -0.003  -0.000
 -0.000   0.000   2.120   0.000  -0.000  -0.328  -0.000   0.000
 -0.293   0.148   0.000   1.576   0.000  -0.000  -0.242  -0.000
 -0.000   0.000  -0.000   0.000   2.120   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.009  -0.003  -0.000  -0.242  -0.000   0.000   0.037   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -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     26.1611: real time     26.3468
    FORNL :  cpu time      0.3095: real time      0.3142
    FORCOR:  cpu time      1.8792: real time      1.8899
    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
 -----------------------------------------------------------------------------------------------
   0.269E-05 0.540E-05 0.157E+03   0.454E-13 0.275E-13 -.156E+03   -.306E-05 -.102E-04 -.861E+00
   0.289E-05 0.117E-04 0.544E+02   -.159E-12 -.927E-13 -.546E+02   -.351E-05 -.156E-04 0.149E+00
   0.151E-06 0.107E-04 -.534E+02   0.159E-12 0.987E-13 0.537E+02   -.220E-07 -.145E-04 -.341E+00
   -.224E-04 0.849E-04 -.158E+03   -.445E-13 -.287E-13 0.156E+03   0.239E-04 -.932E-04 0.105E+01
 -----------------------------------------------------------------------------------------------
   -.173E-04 0.119E-03 0.696E-02   0.721E-15 0.484E-14 0.000E+00   0.174E-04 -.134E-03 0.499E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001      0.000000      0.315210
      1.42873      0.82488      2.37722        -0.000001      0.000001     -0.051081
      2.85746      1.64976      4.61869         0.000000      0.000001     -0.040295
      0.00000      0.00000      6.96027         0.000001     -0.000002     -0.223834
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000019      0.007287


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92985769 eV

  energy  without entropy=      -10.94086026  energy(sigma->0) =      -10.93352521
 
 d Force = 0.1289275E-01[ 0.622E-02, 0.196E-01]  d Energy = 0.1339669E-01-0.504E-03
 d Force =-0.7416227E+01[-0.747E+01,-0.736E+01]  d Ewald  =-0.7416314E+01 0.865E-04


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


    POTLOK:  cpu time      1.8828: real time      1.8938


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.262E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4455
 eigenvalue spectrum of G is  2.4455


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


    WAVPRE:  cpu time      0.0053: real time      0.0954
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0212: real time      0.0213
    POTLOK:  cpu time      1.8822: real time      1.8937
    EDDIAG:  cpu time     35.3715: real time     35.6622
    CHARGE:  cpu time      0.0980: real time      0.0991
 writing wavefunctions
     LOOP+:  cpu time    704.2941: real time    710.6036


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


    POTLOK:  cpu time      0.6422: real time      0.6477
    SETDIJ:  cpu time      1.2435: real time      1.2489
    TRIAL :  cpu time     35.5738: real time     35.8774
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.5613: real time     37.8777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1302773E-03  (-0.1538158E-02)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0001797 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.03624864
  -Hartree energ DENC   =      -521.67127642
  -exchange      EXHF   =        26.65952447
  -V(xc)+E(xc)   XCENC  =       -66.85589597
  PAW double counting   =     80568.81435984   -80488.05509463
  entropy T*S    EENTRO =         0.01102678
  eigenvalues    EBANDS =       -34.77803057
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92972079 eV

  energy without entropy =      -10.94074757  energy(sigma->0) =      -10.93339638
  exchange ACFDT corr.  =         0.00443322  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2408: real time      1.2462
    TRIAL :  cpu time     35.5943: real time     35.8978
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.5777: real time     37.8931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1152506E-02  (-0.8960511E-03)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0001747 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.03624864
  -Hartree energ DENC   =      -522.15562433
  -exchange      EXHF   =        26.66328829
  -V(xc)+E(xc)   XCENC  =       -66.85463309
  PAW double counting   =     80578.67871237   -80497.91961041
  entropy T*S    EENTRO =         0.01104924
  eigenvalues    EBANDS =       -34.29971469
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93087330 eV

  energy without entropy =      -10.94192254  energy(sigma->0) =      -10.93455638
  exchange ACFDT corr.  =         0.00443928  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6421: real time      0.6476
    SETDIJ:  cpu time      1.2400: real time      1.2454
    TRIAL :  cpu time     35.5891: real time     35.8953
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.5715: real time     37.8897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6049335E-03  (-0.4039084E-03)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0001628 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.03624864
  -Hartree energ DENC   =      -522.54922876
  -exchange      EXHF   =        26.66672768
  -V(xc)+E(xc)   XCENC  =       -66.85347064
  PAW double counting   =     80594.08096442   -80513.32194987
  entropy T*S    EENTRO =         0.01107441
  eigenvalues    EBANDS =       -33.91125209
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93147823 eV

  energy without entropy =      -10.94255264  energy(sigma->0) =      -10.93516970
  exchange ACFDT corr.  =         0.00445107  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2406: real time      1.2459
    TRIAL :  cpu time     35.5962: real time     35.9011
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.5799: real time     37.8967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2846024E-03  (-0.2397940E-03)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0001474 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.03624864
  -Hartree energ DENC   =      -522.64085275
  -exchange      EXHF   =        26.66816382
  -V(xc)+E(xc)   XCENC  =       -66.85299057
  PAW double counting   =     80608.87692711   -80528.11788439
  entropy T*S    EENTRO =         0.01109605
  eigenvalues    EBANDS =       -33.82188225
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93176283 eV

  energy without entropy =      -10.94285889  energy(sigma->0) =      -10.93546152
  exchange ACFDT corr.  =         0.00447225  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2398: real time      1.2452
    TRIAL :  cpu time     35.6111: real time     35.9175
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.5940: real time     37.9124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1783284E-03  (-0.1468018E-03)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0001337 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.03624864
  -Hartree energ DENC   =      -522.52873380
  -exchange      EXHF   =        26.66791790
  -V(xc)+E(xc)   XCENC  =       -66.85308557
  PAW double counting   =     80621.55385925   -80540.79474442
  entropy T*S    EENTRO =         0.01110717
  eigenvalues    EBANDS =       -33.93393235
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93194116 eV

  energy without entropy =      -10.94304833  energy(sigma->0) =      -10.93564355
  exchange ACFDT corr.  =         0.00449005  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2407: real time      1.2460
    TRIAL :  cpu time     35.6102: real time     35.9130
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     37.5937: real time     37.9083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071875E-03  (-0.8127693E-04)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0001249 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.03624864
  -Hartree energ DENC   =      -522.40198433
  -exchange      EXHF   =        26.66711158
  -V(xc)+E(xc)   XCENC  =       -66.85337157
  PAW double counting   =     80631.18712188   -80550.42794093
  entropy T*S    EENTRO =         0.01110689
  eigenvalues    EBANDS =       -34.05977393
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93204835 eV

  energy without entropy =      -10.94315524  energy(sigma->0) =      -10.93575064
  exchange ACFDT corr.  =         0.00450032  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6414: real time      0.6469
    SETDIJ:  cpu time      1.2406: real time      1.2460
    TRIAL :  cpu time     35.5771: real time     35.8784
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0987: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     37.5597: real time     37.8730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6275215E-04  (-0.5391885E-04)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0001203 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.03624864
  -Hartree energ DENC   =      -522.36140845
  -exchange      EXHF   =        26.66656642
  -V(xc)+E(xc)   XCENC  =       -66.85356757
  PAW double counting   =     80638.03699575   -80557.27769017
  entropy T*S    EENTRO =         0.01110202
  eigenvalues    EBANDS =       -34.09979576
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93211110 eV

  energy without entropy =      -10.94321313  energy(sigma->0) =      -10.93581178
  exchange ACFDT corr.  =         0.00449937  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6481
    SETDIJ:  cpu time      1.2410: real time      1.2461
    TRIAL :  cpu time     35.5785: real time     35.8824
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     37.5625: real time     37.8780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4153234E-04  (-0.2861331E-04)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0001185 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.03624864
  -Hartree energ DENC   =      -522.38529050
  -exchange      EXHF   =        26.66642448
  -V(xc)+E(xc)   XCENC  =       -66.85362630
  PAW double counting   =     80643.69148427   -80562.93218290
  entropy T*S    EENTRO =         0.01109999
  eigenvalues    EBANDS =       -34.07574548
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93215263 eV

  energy without entropy =      -10.94325262  energy(sigma->0) =      -10.93585263
  exchange ACFDT corr.  =         0.00449674  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2409: real time      1.2462
    TRIAL :  cpu time     35.6061: real time     35.9118
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0980: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     37.5897: real time     37.9072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2220036E-04  (-0.1790579E-04)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0001176 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.03624864
  -Hartree energ DENC   =      -522.41536810
  -exchange      EXHF   =        26.66649307
  -V(xc)+E(xc)   XCENC  =       -66.85361362
  PAW double counting   =     80648.09907525   -80567.33980545
  entropy T*S    EENTRO =         0.01110278
  eigenvalues    EBANDS =       -34.04573777
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93217483 eV

  energy without entropy =      -10.94327762  energy(sigma->0) =      -10.93587576
  exchange ACFDT corr.  =         0.00449595  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6481
    SETDIJ:  cpu time      1.2412: real time      1.2466
    TRIAL :  cpu time     35.5739: real time     35.8795
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0979: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     37.5578: real time     37.8754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1538338E-04  (-0.1292453E-04)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0001163 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.03624864
  -Hartree energ DENC   =      -522.42236903
  -exchange      EXHF   =        26.66657931
  -V(xc)+E(xc)   XCENC  =       -66.85359445
  PAW double counting   =     80651.95033657   -80571.19109102
  entropy T*S    EENTRO =         0.01110775
  eigenvalues    EBANDS =       -34.03883618
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93219022 eV

  energy without entropy =      -10.94329797  energy(sigma->0) =      -10.93589280
  exchange ACFDT corr.  =         0.00449878  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2412: real time      1.2465
    TRIAL :  cpu time     35.6029: real time     35.9071
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.5875: real time     37.9037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076813E-04  (-0.7532334E-05)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0001140 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.03624864
  -Hartree energ DENC   =      -522.41238581
  -exchange      EXHF   =        26.66662555
  -V(xc)+E(xc)   XCENC  =       -66.85358687
  PAW double counting   =     80656.37933092   -80575.62008856
  entropy T*S    EENTRO =         0.01111183
  eigenvalues    EBANDS =       -34.04888576
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93220099 eV

  energy without entropy =      -10.94331282  energy(sigma->0) =      -10.93590493
  exchange ACFDT corr.  =         0.00450323  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2423: real time      1.2476
    TRIAL :  cpu time     35.5301: real time     35.8315
    CORREC:  cpu time      0.0010: real time      0.0011
    EDDIAG:  cpu time     35.3091: real time     35.5994
    CHARGE:  cpu time      0.0982: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     72.8242: real time     73.4279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6261951E-05  (-0.4407054E-05)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0001112 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       290.03624864
  -Hartree energ DENC   =      -522.40260980
  -exchange      EXHF   =        26.66669735
  -V(xc)+E(xc)   XCENC  =       -66.85358173
  PAW double counting   =     80661.86856408   -80581.10933879
  entropy T*S    EENTRO =         0.01111396
  eigenvalues    EBANDS =       -34.05869233
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93220725 eV

  energy without entropy =      -10.94332120  energy(sigma->0) =      -10.93591190
  exchange ACFDT corr.  =         0.00450685  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8709


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3959       2 -70.2406       3 -70.2249       4 -70.3822
 
 
 
 E-fermi :   2.7341     XC(G=0):  -4.7755     alpha+bet : -8.1680

 Fermi energy:         2.7340927474

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3536      1.00000
      2      -9.8775      1.00000
      3      -7.9756      1.00000
      4      -5.0421      1.00000
      5      -1.8091      1.00000
      6       2.3785      1.01523
      7       4.4953     -0.00000
      8       6.5461     -0.00000
      9       6.6689     -0.00000
     10      10.7142      0.00000
     11      10.9607      0.00000
     12      15.5174      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7438      1.00000
      2      -9.2649      1.00000
      3      -7.3616      1.00000
      4      -4.4181      1.00000
      5      -1.2090      1.00000
      6       2.9289     -0.02206
      7       5.0042     -0.00000
      8       7.0338     -0.00000
      9       7.1494     -0.00000
     10      10.0122      0.00000
     11      11.0208      0.00000
     12      11.2111      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7438      1.00000
      2      -9.2649      1.00000
      3      -7.3616      1.00000
      4      -4.4181      1.00000
      5      -1.2090      1.00000
      6       2.9289     -0.02206
      7       5.0042     -0.00000
      8       7.0338     -0.00000
      9       7.1494     -0.00000
     10      10.0122      0.00000
     11      11.0208      0.00000
     12      11.2110      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7438      1.00000
      2      -9.2649      1.00000
      3      -7.3616      1.00000
      4      -4.4181      1.00000
      5      -1.2090      1.00000
      6       2.9289     -0.02206
      7       5.0042     -0.00000
      8       7.0338     -0.00000
      9       7.1494     -0.00000
     10      10.0122      0.00000
     11      11.0208      0.00000
     12      11.2111      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9125      1.00000
      2      -7.4225      1.00000
      3      -5.5151      1.00000
      4      -2.5488      1.00000
      5       0.5662      1.00000
      6       3.6608     -0.00000
      7       4.7631     -0.00000
      8       5.5497     -0.00000
      9       6.5390     -0.00000
     10       7.1606     -0.00000
     11       8.5558      0.00000
     12       8.7801      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9125      1.00000
      2      -7.4225      1.00000
      3      -5.5151      1.00000
      4      -2.5488      1.00000
      5       0.5662      1.00000
      6       3.6608     -0.00000
      7       4.7631     -0.00000
      8       5.5497     -0.00000
      9       6.5390     -0.00000
     10       7.1606     -0.00000
     11       8.5558      0.00000
     12       8.7801      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9125      1.00000
      2      -7.4225      1.00000
      3      -5.5151      1.00000
      4      -2.5488      1.00000
      5       0.5662      1.00000
      6       3.6608     -0.00000
      7       4.7631     -0.00000
      8       5.5497     -0.00000
      9       6.5390     -0.00000
     10       7.1606     -0.00000
     11       8.5558      0.00000
     12       8.7802      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8493      1.00000
      2      -4.3406      1.00000
      3      -2.4684      1.00000
      4      -1.5826      1.00000
      5      -0.2074      1.00000
      6       0.8206      1.00000
      7       2.0861      1.00002
      8       3.7119     -0.00000
      9       4.8626     -0.00000
     10       7.2443     -0.00000
     11       7.6300     -0.00000
     12       9.8454      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8493      1.00000
      2      -4.3406      1.00000
      3      -2.4684      1.00000
      4      -1.5826      1.00000
      5      -0.2074      1.00000
      6       0.8206      1.00000
      7       2.0861      1.00002
      8       3.7119     -0.00000
      9       4.8626     -0.00000
     10       7.2443     -0.00000
     11       7.6300     -0.00000
     12       9.8454      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8493      1.00000
      2      -4.3406      1.00000
      3      -2.4684      1.00000
      4      -1.5826      1.00000
      5      -0.2074      1.00000
      6       0.8205      1.00000
      7       2.0861      1.00002
      8       3.7119     -0.00000
      9       4.8626     -0.00000
     10       7.2443     -0.00000
     11       7.6300     -0.00000
     12       9.8454      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5235      1.00000
      2      -8.0377      1.00000
      3      -6.1313      1.00000
      4      -3.1711      1.00000
      5      -0.0153      1.00000
      6       3.9390     -0.00000
      7       5.9372     -0.00000
      8       7.2087     -0.00000
      9       7.2341     -0.00000
     10       8.3077      0.00000
     11       8.4216      0.00000
     12       8.6992      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.5235      1.00000
      2      -8.0377      1.00000
      3      -6.1313      1.00000
      4      -3.1711      1.00000
      5      -0.0153      1.00000
      6       3.9390     -0.00000
      7       5.9372     -0.00000
      8       7.2087     -0.00000
      9       7.2341     -0.00000
     10       8.3077      0.00000
     11       8.4216      0.00000
     12       8.6991      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5235      1.00000
      2      -8.0377      1.00000
      3      -6.1313      1.00000
      4      -3.1711      1.00000
      5      -0.0153      1.00000
      6       3.9390     -0.00000
      7       5.9372     -0.00000
      8       7.2087     -0.00000
      9       7.2341     -0.00000
     10       8.3077      0.00000
     11       8.4216      0.00000
     12       8.6991      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.0778      1.00000
      2      -5.5763      1.00000
      3      -3.6687      1.00000
      4      -0.7395      1.00000
      5       1.3676      1.00000
      6       2.3755      1.01470
      7       3.2758     -0.00043
      8       4.8538     -0.00000
      9       5.3345     -0.00000
     10       6.4213     -0.00000
     11       7.0295     -0.00000
     12       7.8875     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.0778      1.00000
      2      -5.5763      1.00000
      3      -3.6687      1.00000
      4      -0.7395      1.00000
      5       1.3676      1.00000
      6       2.3755      1.01470
      7       3.2758     -0.00043
      8       4.8538     -0.00000
      9       5.3345     -0.00000
     10       6.4213     -0.00000
     11       7.0295     -0.00000
     12       7.8876     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.0778      1.00000
      2      -5.5763      1.00000
      3      -3.6687      1.00000
      4      -0.7395      1.00000
      5       1.3676      1.00000
      6       2.3755      1.01469
      7       3.2758     -0.00043
      8       4.8538     -0.00000
      9       5.3345     -0.00000
     10       6.4213     -0.00000
     11       7.0295     -0.00000
     12       7.8876     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.0778      1.00000
      2      -5.5763      1.00000
      3      -3.6687      1.00000
      4      -0.7395      1.00000
      5       1.3676      1.00000
      6       2.3755      1.01470
      7       3.2758     -0.00043
      8       4.8538     -0.00000
      9       5.3345     -0.00000
     10       6.4213     -0.00000
     11       7.0295     -0.00000
     12       7.8876     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.0778      1.00000
      2      -5.5763      1.00000
      3      -3.6687      1.00000
      4      -0.7395      1.00000
      5       1.3676      1.00000
      6       2.3755      1.01469
      7       3.2758     -0.00043
      8       4.8538     -0.00000
      9       5.3345     -0.00000
     10       6.4213     -0.00000
     11       7.0295     -0.00000
     12       7.8876     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.0778      1.00000
      2      -5.5763      1.00000
      3      -3.6687      1.00000
      4      -0.7395      1.00000
      5       1.3676      1.00000
      6       2.3755      1.01470
      7       3.2758     -0.00043
      8       4.8538     -0.00000
      9       5.3345     -0.00000
     10       6.4213     -0.00000
     11       7.0295     -0.00000
     12       7.8875     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.4063      1.00000
      2      -3.3897      1.00000
      3      -1.9351      1.00000
      4      -1.9080      1.00000
      5      -0.3453      1.00000
      6       0.5145      1.00000
      7       2.9437     -0.02943
      8       3.2250     -0.00142
      9       4.9275     -0.00000
     10       5.9689     -0.00000
     11       5.9827     -0.00000
     12       6.8284     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4063      1.00000
      2      -3.3897      1.00000
      3      -1.9351      1.00000
      4      -1.9080      1.00000
      5      -0.3453      1.00000
      6       0.5145      1.00000
      7       2.9437     -0.02942
      8       3.2250     -0.00142
      9       4.9275     -0.00000
     10       5.9689     -0.00000
     11       5.9827     -0.00000
     12       6.8284     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4063      1.00000
      2      -3.3897      1.00000
      3      -1.9351      1.00000
      4      -1.9080      1.00000
      5      -0.3453      1.00000
      6       0.5145      1.00000
      7       2.9437     -0.02941
      8       3.2250     -0.00142
      9       4.9275     -0.00000
     10       5.9689     -0.00000
     11       5.9827     -0.00000
     12       6.8284     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.0127      1.00000
      2      -2.5148      1.00000
      3      -0.6826      1.00000
      4       0.2095      1.00000
      5       0.2212      1.00000
      6       1.4072      1.00000
      7       1.7583      1.00000
      8       2.5400      1.02180
      9       3.7767     -0.00000
     10       4.3190     -0.00000
     11       5.4931     -0.00000
     12       6.6157     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.0127      1.00000
      2      -2.5148      1.00000
      3      -0.6826      1.00000
      4       0.2095      1.00000
      5       0.2212      1.00000
      6       1.4072      1.00000
      7       1.7583      1.00000
      8       2.5400      1.02182
      9       3.7767     -0.00000
     10       4.3190     -0.00000
     11       5.4931     -0.00000
     12       6.5775     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.0127      1.00000
      2      -2.5148      1.00000
      3      -0.6826      1.00000
      4       0.2095      1.00000
      5       0.2212      1.00000
      6       1.4072      1.00000
      7       1.7583      1.00000
      8       2.5400      1.02181
      9       3.7767     -0.00000
     10       4.3190     -0.00000
     11       5.4931     -0.00000
     12       6.5774     -0.00000
 Fermi energy:         2.7340927474

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3536      1.00000
      2      -9.8775      1.00000
      3      -7.9756      1.00000
      4      -5.0421      1.00000
      5      -1.8091      1.00000
      6       2.3785      1.01522
      7       4.4953     -0.00000
      8       6.5461     -0.00000
      9       6.6689     -0.00000
     10      10.7142      0.00000
     11      10.9607      0.00000
     12      15.5257      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7438      1.00000
      2      -9.2649      1.00000
      3      -7.3616      1.00000
      4      -4.4181      1.00000
      5      -1.2090      1.00000
      6       2.9289     -0.02205
      7       5.0042     -0.00000
      8       7.0338     -0.00000
      9       7.1494     -0.00000
     10      10.0122      0.00000
     11      11.0208      0.00000
     12      11.2111      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7438      1.00000
      2      -9.2649      1.00000
      3      -7.3616      1.00000
      4      -4.4181      1.00000
      5      -1.2090      1.00000
      6       2.9289     -0.02205
      7       5.0042     -0.00000
      8       7.0338     -0.00000
      9       7.1494     -0.00000
     10      10.0122      0.00000
     11      11.0208      0.00000
     12      11.2112      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.7438      1.00000
      2      -9.2649      1.00000
      3      -7.3616      1.00000
      4      -4.4181      1.00000
      5      -1.2090      1.00000
      6       2.9289     -0.02205
      7       5.0042     -0.00000
      8       7.0338     -0.00000
      9       7.1494     -0.00000
     10      10.0122      0.00000
     11      11.0208      0.00000
     12      11.2111      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.9125      1.00000
      2      -7.4225      1.00000
      3      -5.5151      1.00000
      4      -2.5488      1.00000
      5       0.5662      1.00000
      6       3.6608     -0.00000
      7       4.7631     -0.00000
      8       5.5497     -0.00000
      9       6.5390     -0.00000
     10       7.1606     -0.00000
     11       8.5558      0.00000
     12       8.7801      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9125      1.00000
      2      -7.4225      1.00000
      3      -5.5151      1.00000
      4      -2.5488      1.00000
      5       0.5662      1.00000
      6       3.6608     -0.00000
      7       4.7631     -0.00000
      8       5.5497     -0.00000
      9       6.5390     -0.00000
     10       7.1606     -0.00000
     11       8.5558      0.00000
     12       8.7801      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9125      1.00000
      2      -7.4225      1.00000
      3      -5.5151      1.00000
      4      -2.5488      1.00000
      5       0.5662      1.00000
      6       3.6608     -0.00000
      7       4.7631     -0.00000
      8       5.5497     -0.00000
      9       6.5390     -0.00000
     10       7.1606     -0.00000
     11       8.5558      0.00000
     12       8.7801      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8493      1.00000
      2      -4.3406      1.00000
      3      -2.4684      1.00000
      4      -1.5825      1.00000
      5      -0.2074      1.00000
      6       0.8205      1.00000
      7       2.0861      1.00002
      8       3.7119     -0.00000
      9       4.8626     -0.00000
     10       7.2443     -0.00000
     11       7.6300     -0.00000
     12       9.8445      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8493      1.00000
      2      -4.3406      1.00000
      3      -2.4684      1.00000
      4      -1.5825      1.00000
      5      -0.2074      1.00000
      6       0.8205      1.00000
      7       2.0861      1.00002
      8       3.7119     -0.00000
      9       4.8626     -0.00000
     10       7.2443     -0.00000
     11       7.6300     -0.00000
     12       9.8453      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.8493      1.00000
      2      -4.3406      1.00000
      3      -2.4684      1.00000
      4      -1.5826      1.00000
      5      -0.2074      1.00000
      6       0.8206      1.00000
      7       2.0861      1.00002
      8       3.7119     -0.00000
      9       4.8626     -0.00000
     10       7.2443     -0.00000
     11       7.6300     -0.00000
     12       9.8446      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5235      1.00000
      2      -8.0377      1.00000
      3      -6.1313      1.00000
      4      -3.1711      1.00000
      5      -0.0153      1.00000
      6       3.9390     -0.00000
      7       5.9372     -0.00000
      8       7.2086     -0.00000
      9       7.2342     -0.00000
     10       8.3067      0.00000
     11       8.4235      0.00000
     12       8.6810      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.5235      1.00000
      2      -8.0377      1.00000
      3      -6.1313      1.00000
      4      -3.1711      1.00000
      5      -0.0153      1.00000
      6       3.9390     -0.00000
      7       5.9372     -0.00000
      8       7.2086     -0.00000
      9       7.2342     -0.00000
     10       8.3073      0.00000
     11       8.4176      0.00000
     12       8.6950      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.5235      1.00000
      2      -8.0377      1.00000
      3      -6.1313      1.00000
      4      -3.1711      1.00000
      5      -0.0153      1.00000
      6       3.9390     -0.00000
      7       5.9372     -0.00000
      8       7.2086     -0.00000
      9       7.2342     -0.00000
     10       8.3084      0.00000
     11       8.4215      0.00000
     12       8.6796      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.0778      1.00000
      2      -5.5763      1.00000
      3      -3.6687      1.00000
      4      -0.7395      1.00000
      5       1.3676      1.00000
      6       2.3755      1.01470
      7       3.2758     -0.00043
      8       4.8538     -0.00000
      9       5.3345     -0.00000
     10       6.4213     -0.00000
     11       7.0295     -0.00000
     12       7.8876     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.0778      1.00000
      2      -5.5763      1.00000
      3      -3.6687      1.00000
      4      -0.7395      1.00000
      5       1.3676      1.00000
      6       2.3755      1.01470
      7       3.2758     -0.00043
      8       4.8538     -0.00000
      9       5.3345     -0.00000
     10       6.4213     -0.00000
     11       7.0295     -0.00000
     12       7.8876     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.0778      1.00000
      2      -5.5763      1.00000
      3      -3.6687      1.00000
      4      -0.7395      1.00000
      5       1.3676      1.00000
      6       2.3755      1.01470
      7       3.2758     -0.00043
      8       4.8538     -0.00000
      9       5.3345     -0.00000
     10       6.4213     -0.00000
     11       7.0295     -0.00000
     12       7.8876     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.0778      1.00000
      2      -5.5763      1.00000
      3      -3.6687      1.00000
      4      -0.7395      1.00000
      5       1.3676      1.00000
      6       2.3755      1.01470
      7       3.2758     -0.00043
      8       4.8538     -0.00000
      9       5.3345     -0.00000
     10       6.4213     -0.00000
     11       7.0295     -0.00000
     12       7.8876     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.0778      1.00000
      2      -5.5763      1.00000
      3      -3.6687      1.00000
      4      -0.7395      1.00000
      5       1.3676      1.00000
      6       2.3755      1.01470
      7       3.2758     -0.00043
      8       4.8538     -0.00000
      9       5.3345     -0.00000
     10       6.4213     -0.00000
     11       7.0295     -0.00000
     12       7.8876     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.0778      1.00000
      2      -5.5763      1.00000
      3      -3.6687      1.00000
      4      -0.7395      1.00000
      5       1.3676      1.00000
      6       2.3755      1.01470
      7       3.2758     -0.00043
      8       4.8538     -0.00000
      9       5.3345     -0.00000
     10       6.4213     -0.00000
     11       7.0295     -0.00000
     12       7.8876     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.4063      1.00000
      2      -3.3897      1.00000
      3      -1.9351      1.00000
      4      -1.9080      1.00000
      5      -0.3453      1.00000
      6       0.5145      1.00000
      7       2.9437     -0.02941
      8       3.2250     -0.00142
      9       4.9275     -0.00000
     10       5.9689     -0.00000
     11       5.9827     -0.00000
     12       6.8284     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4063      1.00000
      2      -3.3897      1.00000
      3      -1.9351      1.00000
      4      -1.9080      1.00000
      5      -0.3453      1.00000
      6       0.5145      1.00000
      7       2.9437     -0.02941
      8       3.2250     -0.00142
      9       4.9275     -0.00000
     10       5.9689     -0.00000
     11       5.9827     -0.00000
     12       6.8284     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4063      1.00000
      2      -3.3897      1.00000
      3      -1.9351      1.00000
      4      -1.9080      1.00000
      5      -0.3453      1.00000
      6       0.5145      1.00000
      7       2.9437     -0.02942
      8       3.2250     -0.00142
      9       4.9275     -0.00000
     10       5.9689     -0.00000
     11       5.9827     -0.00000
     12       6.8284     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.0127      1.00000
      2      -2.5148      1.00000
      3      -0.6826      1.00000
      4       0.2095      1.00000
      5       0.2212      1.00000
      6       1.4072      1.00000
      7       1.7583      1.00000
      8       2.5400      1.02181
      9       3.7767     -0.00000
     10       4.3190     -0.00000
     11       5.4931     -0.00000
     12       6.5774     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.0127      1.00000
      2      -2.5148      1.00000
      3      -0.6826      1.00000
      4       0.2095      1.00000
      5       0.2212      1.00000
      6       1.4072      1.00000
      7       1.7583      1.00000
      8       2.5400      1.02180
      9       3.7767     -0.00000
     10       4.3190     -0.00000
     11       5.4931     -0.00000
     12       6.5775     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.0127      1.00000
      2      -2.5148      1.00000
      3      -0.6826      1.00000
      4       0.2095      1.00000
      5       0.2212      1.00000
      6       1.4072      1.00000
      7       1.7583      1.00000
      8       2.5400      1.02180
      9       3.7767     -0.00000
     10       4.3190     -0.00000
     11       5.4931     -0.00000
     12       6.5775     -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  23.548   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  15.769   0.000   0.000
 -0.008  -0.013   0.000   5.470   0.000   0.000  15.778   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.769
 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  23.548  -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  15.769   0.000   0.000
 -0.008  -0.013   0.000   5.470  -0.000   0.000  15.778  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.769
 total augmentation occupancy for first ion, spin component:           1
115.691 -61.791  -0.000  -0.286  -0.000   0.000   0.008   0.000
-61.791  33.003   0.000   0.144   0.000  -0.000  -0.003  -0.000
 -0.000   0.000   2.122   0.000  -0.000  -0.328  -0.000   0.000
 -0.286   0.144   0.000   1.579   0.000  -0.000  -0.243  -0.000
 -0.000   0.000  -0.000   0.000   2.122   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
  0.008  -0.003  -0.000  -0.243  -0.000   0.000   0.037   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -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     26.1448: real time     26.3266
    FORNL :  cpu time      0.3082: real time      0.3129
    FORCOR:  cpu time      1.8792: real time      1.8896
    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
 -----------------------------------------------------------------------------------------------
   -.558E-05 0.653E-05 0.157E+03   0.452E-13 0.279E-13 -.156E+03   0.596E-05 -.805E-05 -.878E+00
   0.236E-05 -.153E-06 0.544E+02   -.161E-12 -.933E-13 -.546E+02   -.302E-05 -.172E-05 0.184E+00
   -.471E-06 0.156E-04 -.532E+02   0.160E-12 0.965E-13 0.536E+02   0.932E-07 -.180E-04 -.406E+00
   -.129E-04 0.605E-04 -.158E+03   -.438E-13 -.262E-13 0.157E+03   0.138E-04 -.611E-04 0.110E+01
 -----------------------------------------------------------------------------------------------
   -.165E-04 0.874E-04 0.868E-02   0.721E-15 0.484E-14 0.000E+00   0.169E-04 -.889E-04 0.195E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.300091
      1.42873      0.82488      2.37440        -0.000000     -0.000001     -0.037825
      2.85746      1.64976      4.61728        -0.000000     -0.000001     -0.067480
      0.00000      0.00000      6.95022         0.000000      0.000002     -0.194785
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000004      0.010949


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.93220725 eV

  energy  without entropy=      -10.94332120  energy(sigma->0) =      -10.93591190
 
 d Force = 0.2305298E-02[ 0.216E-02, 0.245E-02]  d Energy = 0.2349556E-02-0.443E-04
 d Force =-0.1496079E+01[-0.150E+01,-0.149E+01]  d Ewald  =-0.1496079E+01 0.304E-06


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


    POTLOK:  cpu time      1.8821: real time      1.8928


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.212E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.1836
 eigenvalue spectrum of G is  2.0895  6.2776


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


    WAVPRE:  cpu time      0.0053: real time      0.0826
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0208: real time      0.0209
    POTLOK:  cpu time      1.8813: real time      1.8925
    EDDIAG:  cpu time     35.3741: real time     35.6646
    CHARGE:  cpu time      0.0976: real time      0.0987
 writing wavefunctions
     LOOP+:  cpu time    554.0103: real time    559.4290


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


    POTLOK:  cpu time      0.6436: real time      0.6491
    SETDIJ:  cpu time      1.2376: real time      1.2428
    TRIAL :  cpu time     35.6696: real time     35.9856
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.6527: real time     37.9813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6489657E-01  (-0.4252740E-01)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0009085 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -528.33389286
  -exchange      EXHF   =        26.70803051
  -V(xc)+E(xc)   XCENC  =       -66.84052774
  PAW double counting   =     79446.79072637   -79366.03565767
  entropy T*S    EENTRO =         0.01017589
  eigenvalues    EBANDS =       -38.26454504
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86730442 eV

  energy without entropy =      -10.87748031  energy(sigma->0) =      -10.87069638
  exchange ACFDT corr.  =         0.00379652  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2387: real time      1.2445
    TRIAL :  cpu time     35.7028: real time     36.0167
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     37.6844: real time     38.0107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3266896E-01  (-0.2711272E-01)
 number of electron      12.0000000 magnetization      -0.0000046
 augmentation part       -0.0008005 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -530.91952996
  -exchange      EXHF   =        26.72793228
  -V(xc)+E(xc)   XCENC  =       -66.83414118
  PAW double counting   =     79407.05671181   -79326.30238647
  entropy T*S    EENTRO =         0.01008519
  eigenvalues    EBANDS =       -35.73702096
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89997338 eV

  energy without entropy =      -10.91005857  energy(sigma->0) =      -10.90333511
  exchange ACFDT corr.  =         0.00370493  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2402: real time      1.2456
    TRIAL :  cpu time     35.6729: real time     35.9910
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.6561: real time     37.9862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1881631E-01  (-0.1302981E-01)
 number of electron      12.0000000 magnetization      -0.0000062
 augmentation part       -0.0006469 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -532.97569413
  -exchange      EXHF   =        26.74642143
  -V(xc)+E(xc)   XCENC  =       -66.82817394
  PAW double counting   =     79398.95466916   -79318.20086676
  entropy T*S    EENTRO =         0.01005693
  eigenvalues    EBANDS =       -33.72351584
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91878968 eV

  energy without entropy =      -10.92884661  energy(sigma->0) =      -10.92214199
  exchange ACFDT corr.  =         0.00362459  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6413: real time      0.6470
    SETDIJ:  cpu time      1.2404: real time      1.2456
    TRIAL :  cpu time     35.6977: real time     36.0107
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.6796: real time     38.0047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9751806E-02  (-0.8368336E-02)
 number of electron      12.0000000 magnetization      -0.0000069
 augmentation part       -0.0004766 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -533.39200493
  -exchange      EXHF   =        26.75470286
  -V(xc)+E(xc)   XCENC  =       -66.82559591
  PAW double counting   =     79436.29063503   -79355.53669353
  entropy T*S    EENTRO =         0.01009276
  eigenvalues    EBANDS =       -33.32792713
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92854149 eV

  energy without entropy =      -10.93863425  energy(sigma->0) =      -10.93190574
  exchange ACFDT corr.  =         0.00361185  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6484
    SETDIJ:  cpu time      1.2395: real time      1.2448
    TRIAL :  cpu time     35.7238: real time     36.0387
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.7064: real time     38.0332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6325749E-02  (-0.4560041E-02)
 number of electron      12.0000000 magnetization      -0.0000072
 augmentation part       -0.0003196 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -532.74509386
  -exchange      EXHF   =        26.75429545
  -V(xc)+E(xc)   XCENC  =       -66.82592333
  PAW double counting   =     79508.25171562   -79427.49731823
  entropy T*S    EENTRO =         0.01015221
  eigenvalues    EBANDS =       -33.98092086
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93486724 eV

  energy without entropy =      -10.94501945  energy(sigma->0) =      -10.93825131
  exchange ACFDT corr.  =         0.00365618  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2388: real time      1.2441
    TRIAL :  cpu time     35.7966: real time     36.1117
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.7785: real time     38.1055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3288094E-02  (-0.2372291E-02)
 number of electron      12.0000000 magnetization      -0.0000076
 augmentation part       -0.0001938 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -532.06709851
  -exchange      EXHF   =        26.75084741
  -V(xc)+E(xc)   XCENC  =       -66.82722611
  PAW double counting   =     79601.93967844   -79521.18483601
  entropy T*S    EENTRO =         0.01018946
  eigenvalues    EBANDS =       -34.65795797
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93815533 eV

  energy without entropy =      -10.94834479  energy(sigma->0) =      -10.94155182
  exchange ACFDT corr.  =         0.00371611  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6419: real time      0.6473
    SETDIJ:  cpu time      1.2402: real time      1.2459
    TRIAL :  cpu time     35.7288: real time     36.0397
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.7115: real time     38.0346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1804662E-02  (-0.1487943E-02)
 number of electron      12.0000000 magnetization      -0.0000080
 augmentation part       -0.0001003 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -531.87940265
  -exchange      EXHF   =        26.74853089
  -V(xc)+E(xc)   XCENC  =       -66.82810420
  PAW double counting   =     79707.99118456   -79627.23608475
  entropy T*S    EENTRO =         0.01019971
  eigenvalues    EBANDS =       -34.84455851
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93996000 eV

  energy without entropy =      -10.95015971  energy(sigma->0) =      -10.94335990
  exchange ACFDT corr.  =         0.00375705  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6484: real time      0.6538
    SETDIJ:  cpu time      1.2412: real time      1.2466
    TRIAL :  cpu time     35.7345: real time     36.0487
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.7241: real time     38.0502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1127844E-02  (-0.7969470E-03)
 number of electron      12.0000000 magnetization      -0.0000084
 augmentation part       -0.0000327 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -532.03689169
  -exchange      EXHF   =        26.74813636
  -V(xc)+E(xc)   XCENC  =       -66.82831228
  PAW double counting   =     79820.00318024   -79739.24807259
  entropy T*S    EENTRO =         0.01020184
  eigenvalues    EBANDS =       -34.68761280
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94108784 eV

  energy without entropy =      -10.95128968  energy(sigma->0) =      -10.94448845
  exchange ACFDT corr.  =         0.00377707  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6416: real time      0.6471
    SETDIJ:  cpu time      1.2386: real time      1.2439
    TRIAL :  cpu time     35.7854: real time     36.0983
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     37.7658: real time     38.0906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6122290E-03  (-0.4808435E-03)
 number of electron      12.0000000 magnetization      -0.0000085
 augmentation part        0.0000228 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -532.21207086
  -exchange      EXHF   =        26.74874710
  -V(xc)+E(xc)   XCENC  =       -66.82818051
  PAW double counting   =     79931.20556745   -79850.45062252
  entropy T*S    EENTRO =         0.01020770
  eigenvalues    EBANDS =       -34.51362779
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94170007 eV

  energy without entropy =      -10.95190777  energy(sigma->0) =      -10.94510264
  exchange ACFDT corr.  =         0.00379012  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6486
    SETDIJ:  cpu time      1.2354: real time      1.2407
    TRIAL :  cpu time     35.7319: real time     36.0453
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     37.7108: real time     38.0361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3935167E-03  (-0.3023935E-03)
 number of electron      12.0000000 magnetization      -0.0000085
 augmentation part        0.0000739 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -532.25284701
  -exchange      EXHF   =        26.74937152
  -V(xc)+E(xc)   XCENC  =       -66.82803844
  PAW double counting   =     80039.79568057   -79959.04096257
  entropy T*S    EENTRO =         0.01021682
  eigenvalues    EBANDS =       -34.47379056
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94209359 eV

  energy without entropy =      -10.95231040  energy(sigma->0) =      -10.94549919
  exchange ACFDT corr.  =         0.00380443  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6489
    SETDIJ:  cpu time      1.2376: real time      1.2429
    TRIAL :  cpu time     35.7214: real time     36.0359
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     37.7026: real time     38.0289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2375786E-03  (-0.1465701E-03)
 number of electron      12.0000000 magnetization      -0.0000083
 augmentation part        0.0001206 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -532.20040517
  -exchange      EXHF   =        26.74968347
  -V(xc)+E(xc)   XCENC  =       -66.82798012
  PAW double counting   =     80144.07022194   -80063.31567133
  entropy T*S    EENTRO =         0.01022408
  eigenvalues    EBANDS =       -34.52668198
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94233116 eV

  energy without entropy =      -10.95255525  energy(sigma->0) =      -10.94573919
  exchange ACFDT corr.  =         0.00381951  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2384: real time      1.2436
    TRIAL :  cpu time     35.6547: real time     35.9713
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     37.6366: real time     37.9652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1118237E-03  (-0.7239251E-04)
 number of electron      12.0000000 magnetization      -0.0000080
 augmentation part        0.0001628 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -532.15049848
  -exchange      EXHF   =        26.74982069
  -V(xc)+E(xc)   XCENC  =       -66.82795941
  PAW double counting   =     80239.68750484   -80158.93304644
  entropy T*S    EENTRO =         0.01022699
  eigenvalues    EBANDS =       -34.57677348
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94244299 eV

  energy without entropy =      -10.95266998  energy(sigma->0) =      -10.94585199
  exchange ACFDT corr.  =         0.00383172  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2363: real time      1.2416
    TRIAL :  cpu time     35.6954: real time     36.0071
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     37.6752: real time     37.9989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5756984E-04  (-0.4292303E-04)
 number of electron      12.0000000 magnetization      -0.0000076
 augmentation part        0.0001990 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -532.14848806
  -exchange      EXHF   =        26.74991608
  -V(xc)+E(xc)   XCENC  =       -66.82793830
  PAW double counting   =     80325.71709407   -80244.96267700
  entropy T*S    EENTRO =         0.01022716
  eigenvalues    EBANDS =       -34.57891955
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94250056 eV

  energy without entropy =      -10.95272772  energy(sigma->0) =      -10.94590961
  exchange ACFDT corr.  =         0.00383932  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6490
    SETDIJ:  cpu time      1.2383: real time      1.2437
    TRIAL :  cpu time     35.6813: real time     35.9946
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.6632: real time     37.9884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3387773E-04  (-0.2291149E-04)
 number of electron      12.0000000 magnetization      -0.0000071
 augmentation part        0.0002275 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -532.17600174
  -exchange      EXHF   =        26.74996786
  -V(xc)+E(xc)   XCENC  =       -66.82792555
  PAW double counting   =     80400.61399713   -80319.85959916
  entropy T*S    EENTRO =         0.01022733
  eigenvalues    EBANDS =       -34.55148536
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94253444 eV

  energy without entropy =      -10.95276177  energy(sigma->0) =      -10.94594355
  exchange ACFDT corr.  =         0.00384370  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2366: real time      1.2420
    TRIAL :  cpu time     35.7287: real time     36.0437
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0993: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time     37.7097: real time     38.0368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1774439E-04  (-0.1271747E-04)
 number of electron      12.0000000 magnetization      -0.0000067
 augmentation part        0.0002487 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -532.19703879
  -exchange      EXHF   =        26.74996283
  -V(xc)+E(xc)   XCENC  =       -66.82793194
  PAW double counting   =     80462.76562780   -80382.01123726
  entropy T*S    EENTRO =         0.01022866
  eigenvalues    EBANDS =       -34.53044736
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94255218 eV

  energy without entropy =      -10.95278084  energy(sigma->0) =      -10.94596173
  exchange ACFDT corr.  =         0.00384726  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2372: real time      1.2425
    TRIAL :  cpu time     35.6683: real time     35.9839
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     37.6478: real time     37.9753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1062854E-04  (-0.8831648E-05)
 number of electron      12.0000000 magnetization      -0.0000062
 augmentation part        0.0002641 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -532.19608417
  -exchange      EXHF   =        26.74992407
  -V(xc)+E(xc)   XCENC  =       -66.82795252
  PAW double counting   =     80512.58426451   -80431.82987821
  entropy T*S    EENTRO =         0.01023048
  eigenvalues    EBANDS =       -34.53135037
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94256281 eV

  energy without entropy =      -10.95279329  energy(sigma->0) =      -10.94597297
  exchange ACFDT corr.  =         0.00385113  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6484
    SETDIJ:  cpu time      1.2414: real time      1.2467
    TRIAL :  cpu time     35.7118: real time     36.0230
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     35.3958: real time     35.6895
    CHARGE:  cpu time      0.0987: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     73.0930: real time     73.7097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7418232E-05  (-0.5550108E-05)
 number of electron      12.0000000 magnetization      -0.0000057
 augmentation part        0.0002754 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.18885206
  -Hartree energ DENC   =      -532.18355534
  -exchange      EXHF   =        26.74989730
  -V(xc)+E(xc)   XCENC  =       -66.82797398
  PAW double counting   =     80552.36211956   -80471.60772441
  entropy T*S    EENTRO =         0.01023177
  eigenvalues    EBANDS =       -34.54384211
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94257023 eV

  energy without entropy =      -10.95280200  energy(sigma->0) =      -10.94598082
  exchange ACFDT corr.  =         0.00385495  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0505


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4005       2 -70.2578       3 -70.2338       4 -70.3754
 
 
 
 E-fermi :   2.7844     XC(G=0):  -4.7570     alpha+bet : -8.1680

 Fermi energy:         2.7844435998

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4417      1.00000
      2      -9.9355      1.00000
      3      -7.9939      1.00000
      4      -5.0067      1.00000
      5      -1.7998      1.00000
      6       2.4387      1.01709
      7       4.5430     -0.00000
      8       6.5616     -0.00000
      9       6.7364     -0.00000
     10      10.7515      0.00000
     11      10.9914      0.00000
     12      15.4327      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8320      1.00000
      2      -9.3231      1.00000
      3      -7.3802      1.00000
      4      -4.3826      1.00000
      5      -1.1990      1.00000
      6       2.9877     -0.02628
      7       5.0513     -0.00000
      8       7.0483     -0.00000
      9       7.2130     -0.00000
     10       9.9369      0.00000
     11      10.9954      0.00000
     12      11.2431      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8320      1.00000
      2      -9.3231      1.00000
      3      -7.3802      1.00000
      4      -4.3826      1.00000
      5      -1.1990      1.00000
      6       2.9877     -0.02628
      7       5.0513     -0.00000
      8       7.0483     -0.00000
      9       7.2130     -0.00000
     10       9.9369      0.00000
     11      10.9954      0.00000
     12      11.2431      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8320      1.00000
      2      -9.3231      1.00000
      3      -7.3802      1.00000
      4      -4.3826      1.00000
      5      -1.1990      1.00000
      6       2.9877     -0.02628
      7       5.0513     -0.00000
      8       7.0483     -0.00000
      9       7.2130     -0.00000
     10       9.9369      0.00000
     11      10.9954      0.00000
     12      11.2432      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0013      1.00000
      2      -7.4818      1.00000
      3      -5.5348      1.00000
      4      -2.5140      1.00000
      5       0.5747      1.00000
      6       3.6027     -0.00000
      7       4.7733     -0.00000
      8       5.5153     -0.00000
      9       6.5779     -0.00000
     10       7.1468     -0.00000
     11       8.5775      0.00000
     12       8.8390      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0013      1.00000
      2      -7.4818      1.00000
      3      -5.5348      1.00000
      4      -2.5140      1.00000
      5       0.5747      1.00000
      6       3.6027     -0.00000
      7       4.7733     -0.00000
      8       5.5153     -0.00000
      9       6.5780     -0.00000
     10       7.1468     -0.00000
     11       8.5775      0.00000
     12       8.8390      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0013      1.00000
      2      -7.4818      1.00000
      3      -5.5348      1.00000
      4      -2.5140      1.00000
      5       0.5747      1.00000
      6       3.6027     -0.00000
      7       4.7733     -0.00000
      8       5.5153     -0.00000
      9       6.5780     -0.00000
     10       7.1468     -0.00000
     11       8.5775      0.00000
     12       8.8390      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9391      1.00000
      2      -4.4024      1.00000
      3      -2.4930      1.00000
      4      -1.6713      1.00000
      5      -0.2528      1.00000
      6       0.8328      1.00000
      7       2.0718      1.00000
      8       3.7232     -0.00000
      9       4.8949     -0.00000
     10       7.2974     -0.00000
     11       7.6421     -0.00000
     12       9.7594      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9391      1.00000
      2      -4.4024      1.00000
      3      -2.4930      1.00000
      4      -1.6713      1.00000
      5      -0.2528      1.00000
      6       0.8328      1.00000
      7       2.0718      1.00000
      8       3.7232     -0.00000
      9       4.8949     -0.00000
     10       7.2974     -0.00000
     11       7.6421     -0.00000
     12       9.7594      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9391      1.00000
      2      -4.4024      1.00000
      3      -2.4930      1.00000
      4      -1.6713      1.00000
      5      -0.2528      1.00000
      6       0.8328      1.00000
      7       2.0718      1.00000
      8       3.7232     -0.00000
      9       4.8949     -0.00000
     10       7.2975     -0.00000
     11       7.6421     -0.00000
     12       9.7594      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6120      1.00000
      2      -8.0966      1.00000
      3      -6.1505      1.00000
      4      -3.1357      1.00000
      5      -0.0048      1.00000
      6       3.9891     -0.00000
      7       5.9705     -0.00000
      8       7.1480     -0.00000
      9       7.1779     -0.00000
     10       8.3062      0.00000
     11       8.4108      0.00000
     12       8.6415      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.6120      1.00000
      2      -8.0966      1.00000
      3      -6.1505      1.00000
      4      -3.1357      1.00000
      5      -0.0048      1.00000
      6       3.9891     -0.00000
      7       5.9705     -0.00000
      8       7.1480     -0.00000
      9       7.1779     -0.00000
     10       8.3062      0.00000
     11       8.4108      0.00000
     12       8.6415      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6120      1.00000
      2      -8.0966      1.00000
      3      -6.1505      1.00000
      4      -3.1357      1.00000
      5      -0.0048      1.00000
      6       3.9891     -0.00000
      7       5.9705     -0.00000
      8       7.1480     -0.00000
      9       7.1779     -0.00000
     10       8.3062      0.00000
     11       8.4108      0.00000
     12       8.6415      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1672      1.00000
      2      -5.6369      1.00000
      3      -3.6902      1.00000
      4      -0.7107      1.00000
      5       1.2903      1.00000
      6       2.3592      1.00516
      7       3.2347     -0.00331
      8       4.8304     -0.00000
      9       5.2736     -0.00000
     10       6.4310     -0.00000
     11       7.0190     -0.00000
     12       7.9099     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1672      1.00000
      2      -5.6369      1.00000
      3      -3.6902      1.00000
      4      -0.7107      1.00000
      5       1.2903      1.00000
      6       2.3591      1.00516
      7       3.2347     -0.00331
      8       4.8304     -0.00000
      9       5.2736     -0.00000
     10       6.4310     -0.00000
     11       7.0190     -0.00000
     12       7.9099     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1672      1.00000
      2      -5.6369      1.00000
      3      -3.6902      1.00000
      4      -0.7107      1.00000
      5       1.2903      1.00000
      6       2.3591      1.00516
      7       3.2347     -0.00331
      8       4.8304     -0.00000
      9       5.2736     -0.00000
     10       6.4310     -0.00000
     11       7.0190     -0.00000
     12       7.9099     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1672      1.00000
      2      -5.6369      1.00000
      3      -3.6902      1.00000
      4      -0.7107      1.00000
      5       1.2903      1.00000
      6       2.3591      1.00516
      7       3.2347     -0.00331
      8       4.8304     -0.00000
      9       5.2736     -0.00000
     10       6.4310     -0.00000
     11       7.0190     -0.00000
     12       7.9099     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1672      1.00000
      2      -5.6369      1.00000
      3      -3.6902      1.00000
      4      -0.7107      1.00000
      5       1.2903      1.00000
      6       2.3591      1.00516
      7       3.2347     -0.00331
      8       4.8304     -0.00000
      9       5.2736     -0.00000
     10       6.4310     -0.00000
     11       7.0190     -0.00000
     12       7.9099     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1672      1.00000
      2      -5.6369      1.00000
      3      -3.6902      1.00000
      4      -0.7107      1.00000
      5       1.2903      1.00000
      6       2.3591      1.00516
      7       3.2347     -0.00331
      8       4.8304     -0.00000
      9       5.2736     -0.00000
     10       6.4310     -0.00000
     11       7.0190     -0.00000
     12       7.9099     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.4981      1.00000
      2      -3.4784      1.00000
      3      -2.0074      1.00000
      4      -1.9631      1.00000
      5      -0.3731      1.00000
      6       0.4991      1.00000
      7       2.9665     -0.01316
      8       3.2525     -0.00237
      9       4.8652     -0.00000
     10       5.9638     -0.00000
     11       5.9795     -0.00000
     12       6.8008     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4981      1.00000
      2      -3.4784      1.00000
      3      -2.0074      1.00000
      4      -1.9631      1.00000
      5      -0.3731      1.00000
      6       0.4991      1.00000
      7       2.9665     -0.01315
      8       3.2525     -0.00236
      9       4.8652     -0.00000
     10       5.9638     -0.00000
     11       5.9795     -0.00000
     12       6.8008     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4981      1.00000
      2      -3.4784      1.00000
      3      -2.0074      1.00000
      4      -1.9631      1.00000
      5      -0.3731      1.00000
      6       0.4991      1.00000
      7       2.9665     -0.01310
      8       3.2525     -0.00236
      9       4.8652     -0.00000
     10       5.9638     -0.00000
     11       5.9795     -0.00000
     12       6.8008     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1028      1.00000
      2      -2.5778      1.00000
      3      -0.7116      1.00000
      4       0.1233      1.00000
      5       0.1308      1.00000
      6       1.3578      1.00000
      7       1.7038      1.00000
      8       2.5314      1.03521
      9       3.7757     -0.00000
     10       4.3083     -0.00000
     11       5.5049     -0.00000
     12       6.6319     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.1028      1.00000
      2      -2.5778      1.00000
      3      -0.7116      1.00000
      4       0.1233      1.00000
      5       0.1308      1.00000
      6       1.3578      1.00000
      7       1.7037      1.00000
      8       2.5314      1.03521
      9       3.7757     -0.00000
     10       4.3083     -0.00000
     11       5.5049     -0.00000
     12       6.6095     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1028      1.00000
      2      -2.5778      1.00000
      3      -0.7116      1.00000
      4       0.1233      1.00000
      5       0.1308      1.00000
      6       1.3578      1.00000
      7       1.7037      1.00000
      8       2.5314      1.03521
      9       3.7757     -0.00000
     10       4.3083     -0.00000
     11       5.5049     -0.00000
     12       6.6095     -0.00000
 Fermi energy:         2.7844435998

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4416      1.00000
      2      -9.9355      1.00000
      3      -7.9939      1.00000
      4      -5.0067      1.00000
      5      -1.7998      1.00000
      6       2.4387      1.01708
      7       4.5430     -0.00000
      8       6.5616     -0.00000
      9       6.7364     -0.00000
     10      10.7515      0.00000
     11      10.9914      0.00000
     12      15.4395      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8320      1.00000
      2      -9.3231      1.00000
      3      -7.3802      1.00000
      4      -4.3826      1.00000
      5      -1.1991      1.00000
      6       2.9877     -0.02628
      7       5.0513     -0.00000
      8       7.0483     -0.00000
      9       7.2130     -0.00000
     10       9.9369      0.00000
     11      10.9954      0.00000
     12      11.2432      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8320      1.00000
      2      -9.3231      1.00000
      3      -7.3802      1.00000
      4      -4.3826      1.00000
      5      -1.1991      1.00000
      6       2.9877     -0.02628
      7       5.0513     -0.00000
      8       7.0483     -0.00000
      9       7.2130     -0.00000
     10       9.9369      0.00000
     11      10.9954      0.00000
     12      11.2433      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8320      1.00000
      2      -9.3231      1.00000
      3      -7.3802      1.00000
      4      -4.3826      1.00000
      5      -1.1991      1.00000
      6       2.9877     -0.02628
      7       5.0513     -0.00000
      8       7.0483     -0.00000
      9       7.2130     -0.00000
     10       9.9369      0.00000
     11      10.9954      0.00000
     12      11.2432      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0013      1.00000
      2      -7.4818      1.00000
      3      -5.5348      1.00000
      4      -2.5140      1.00000
      5       0.5747      1.00000
      6       3.6027     -0.00000
      7       4.7733     -0.00000
      8       5.5154     -0.00000
      9       6.5779     -0.00000
     10       7.1468     -0.00000
     11       8.5775      0.00000
     12       8.8390      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0013      1.00000
      2      -7.4818      1.00000
      3      -5.5348      1.00000
      4      -2.5140      1.00000
      5       0.5747      1.00000
      6       3.6027     -0.00000
      7       4.7733     -0.00000
      8       5.5154     -0.00000
      9       6.5779     -0.00000
     10       7.1468     -0.00000
     11       8.5775      0.00000
     12       8.8390      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0013      1.00000
      2      -7.4818      1.00000
      3      -5.5348      1.00000
      4      -2.5140      1.00000
      5       0.5747      1.00000
      6       3.6027     -0.00000
      7       4.7733     -0.00000
      8       5.5154     -0.00000
      9       6.5779     -0.00000
     10       7.1468     -0.00000
     11       8.5775      0.00000
     12       8.8390      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9391      1.00000
      2      -4.4024      1.00000
      3      -2.4930      1.00000
      4      -1.6713      1.00000
      5      -0.2528      1.00000
      6       0.8328      1.00000
      7       2.0718      1.00000
      8       3.7232     -0.00000
      9       4.8949     -0.00000
     10       7.2974     -0.00000
     11       7.6421     -0.00000
     12       9.7564      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9391      1.00000
      2      -4.4024      1.00000
      3      -2.4930      1.00000
      4      -1.6713      1.00000
      5      -0.2528      1.00000
      6       0.8328      1.00000
      7       2.0718      1.00000
      8       3.7232     -0.00000
      9       4.8949     -0.00000
     10       7.2974     -0.00000
     11       7.6421     -0.00000
     12       9.7589      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9391      1.00000
      2      -4.4024      1.00000
      3      -2.4930      1.00000
      4      -1.6713      1.00000
      5      -0.2528      1.00000
      6       0.8328      1.00000
      7       2.0718      1.00000
      8       3.7232     -0.00000
      9       4.8949     -0.00000
     10       7.2974     -0.00000
     11       7.6421     -0.00000
     12       9.7570      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6120      1.00000
      2      -8.0966      1.00000
      3      -6.1505      1.00000
      4      -3.1357      1.00000
      5      -0.0048      1.00000
      6       3.9891     -0.00000
      7       5.9705     -0.00000
      8       7.1478     -0.00000
      9       7.1779     -0.00000
     10       8.3057      0.00000
     11       8.4148      0.00000
     12       8.6214      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.6120      1.00000
      2      -8.0966      1.00000
      3      -6.1505      1.00000
      4      -3.1357      1.00000
      5      -0.0048      1.00000
      6       3.9891     -0.00000
      7       5.9705     -0.00000
      8       7.1479     -0.00000
      9       7.1779     -0.00000
     10       8.3059      0.00000
     11       8.4100      0.00000
     12       8.6359      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6120      1.00000
      2      -8.0966      1.00000
      3      -6.1505      1.00000
      4      -3.1357      1.00000
      5      -0.0048      1.00000
      6       3.9891     -0.00000
      7       5.9705     -0.00000
      8       7.1479     -0.00000
      9       7.1779     -0.00000
     10       8.3069      0.00000
     11       8.4139      0.00000
     12       8.6232      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1672      1.00000
      2      -5.6369      1.00000
      3      -3.6902      1.00000
      4      -0.7107      1.00000
      5       1.2903      1.00000
      6       2.3591      1.00516
      7       3.2347     -0.00331
      8       4.8304     -0.00000
      9       5.2736     -0.00000
     10       6.4310     -0.00000
     11       7.0190     -0.00000
     12       7.9099     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1672      1.00000
      2      -5.6369      1.00000
      3      -3.6902      1.00000
      4      -0.7107      1.00000
      5       1.2903      1.00000
      6       2.3591      1.00516
      7       3.2347     -0.00331
      8       4.8304     -0.00000
      9       5.2736     -0.00000
     10       6.4310     -0.00000
     11       7.0190     -0.00000
     12       7.9099     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1672      1.00000
      2      -5.6369      1.00000
      3      -3.6902      1.00000
      4      -0.7107      1.00000
      5       1.2903      1.00000
      6       2.3591      1.00516
      7       3.2347     -0.00331
      8       4.8304     -0.00000
      9       5.2736     -0.00000
     10       6.4310     -0.00000
     11       7.0190     -0.00000
     12       7.9099     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1672      1.00000
      2      -5.6369      1.00000
      3      -3.6902      1.00000
      4      -0.7107      1.00000
      5       1.2903      1.00000
      6       2.3591      1.00516
      7       3.2347     -0.00331
      8       4.8304     -0.00000
      9       5.2736     -0.00000
     10       6.4310     -0.00000
     11       7.0190     -0.00000
     12       7.9099     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1672      1.00000
      2      -5.6369      1.00000
      3      -3.6902      1.00000
      4      -0.7107      1.00000
      5       1.2903      1.00000
      6       2.3591      1.00516
      7       3.2347     -0.00331
      8       4.8304     -0.00000
      9       5.2736     -0.00000
     10       6.4310     -0.00000
     11       7.0190     -0.00000
     12       7.9099     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1672      1.00000
      2      -5.6369      1.00000
      3      -3.6902      1.00000
      4      -0.7107      1.00000
      5       1.2903      1.00000
      6       2.3591      1.00516
      7       3.2347     -0.00331
      8       4.8304     -0.00000
      9       5.2736     -0.00000
     10       6.4310     -0.00000
     11       7.0190     -0.00000
     12       7.9099     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.4981      1.00000
      2      -3.4784      1.00000
      3      -2.0074      1.00000
      4      -1.9631      1.00000
      5      -0.3731      1.00000
      6       0.4991      1.00000
      7       2.9665     -0.01309
      8       3.2525     -0.00236
      9       4.8653     -0.00000
     10       5.9638     -0.00000
     11       5.9795     -0.00000
     12       6.8008     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4981      1.00000
      2      -3.4784      1.00000
      3      -2.0074      1.00000
      4      -1.9631      1.00000
      5      -0.3731      1.00000
      6       0.4991      1.00000
      7       2.9665     -0.01309
      8       3.2525     -0.00236
      9       4.8653     -0.00000
     10       5.9638     -0.00000
     11       5.9795     -0.00000
     12       6.8008     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4981      1.00000
      2      -3.4784      1.00000
      3      -2.0074      1.00000
      4      -1.9631      1.00000
      5      -0.3731      1.00000
      6       0.4991      1.00000
      7       2.9665     -0.01312
      8       3.2525     -0.00236
      9       4.8652     -0.00000
     10       5.9638     -0.00000
     11       5.9795     -0.00000
     12       6.8008     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1028      1.00000
      2      -2.5778      1.00000
      3      -0.7116      1.00000
      4       0.1233      1.00000
      5       0.1308      1.00000
      6       1.3578      1.00000
      7       1.7037      1.00000
      8       2.5314      1.03521
      9       3.7757     -0.00000
     10       4.3083     -0.00000
     11       5.5049     -0.00000
     12       6.6095     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.1028      1.00000
      2      -2.5778      1.00000
      3      -0.7116      1.00000
      4       0.1233      1.00000
      5       0.1308      1.00000
      6       1.3578      1.00000
      7       1.7038      1.00000
      8       2.5314      1.03521
      9       3.7757     -0.00000
     10       4.3083     -0.00000
     11       5.5049     -0.00000
     12       6.6095     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1028      1.00000
      2      -2.5778      1.00000
      3      -0.7116      1.00000
      4       0.1233      1.00000
      5       0.1308      1.00000
      6       1.3578      1.00000
      7       1.7038      1.00000
      8       2.5314      1.03521
      9       3.7757     -0.00000
     10       4.3083     -0.00000
     11       5.5049     -0.00000
     12       6.6095     -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  15.770  -0.000   0.000
 -0.008  -0.013  -0.000   5.470  -0.000  -0.000  15.778  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.770
 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  15.770   0.000   0.000
 -0.008  -0.013   0.000   5.470  -0.000   0.000  15.778  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.770
 total augmentation occupancy for first ion, spin component:           1
115.603 -61.746  -0.000  -0.259  -0.000   0.000   0.003   0.000
-61.746  32.980   0.000   0.130   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   2.125   0.000  -0.000  -0.329  -0.000   0.000
 -0.259   0.130   0.000   1.590   0.000  -0.000  -0.245  -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
  0.003  -0.000  -0.000  -0.245  -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     26.2659: real time     26.4523
    FORNL :  cpu time      0.3087: real time      0.3134
    FORCOR:  cpu time      1.8790: real time      1.8896
    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
 -----------------------------------------------------------------------------------------------
   -.802E-05 0.136E-04 0.158E+03   0.417E-13 0.251E-13 -.157E+03   0.880E-05 -.166E-04 -.930E+00
   0.583E-05 0.665E-05 0.552E+02   -.161E-12 -.896E-13 -.554E+02   -.782E-05 -.919E-05 0.868E-01
   -.767E-05 0.167E-04 -.533E+02   0.173E-12 0.990E-13 0.537E+02   0.796E-05 -.226E-04 -.475E+00
   -.226E-04 0.870E-04 -.160E+03   -.525E-13 -.297E-13 0.159E+03   0.235E-04 -.899E-04 0.132E+01
 -----------------------------------------------------------------------------------------------
   -.326E-04 0.132E-03 0.558E-02   0.721E-15 0.484E-14 -.284E-13   0.325E-04 -.138E-03 0.519E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000      0.263489
      1.42873      0.82488      2.36817        -0.000002      0.000000     -0.102878
      2.85746      1.64976      4.59417         0.000001     -0.000002     -0.094152
      0.00000      0.00000      6.89154         0.000001      0.000002     -0.066459
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000011      0.010134


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94257023 eV

  energy  without entropy=      -10.95280200  energy(sigma->0) =      -10.94598082
 
 d Force = 0.9970519E-02[ 0.672E-02, 0.132E-01]  d Energy = 0.1036298E-01-0.392E-03
 d Force =-0.1015258E+02[-0.102E+02,-0.101E+02]  d Ewald  =-0.1015260E+02 0.250E-04


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


    POTLOK:  cpu time      1.8826: real time      1.8930


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.115E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.3005
 eigenvalue spectrum of G is  6.3005


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


    WAVPRE:  cpu time      0.0053: real time      0.0764
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0209: real time      0.0210
    POTLOK:  cpu time      1.8829: real time      1.8943
    EDDIAG:  cpu time     35.4678: real time     35.7586
    CHARGE:  cpu time      0.0982: real time      0.0993
 writing wavefunctions
     LOOP+:  cpu time    744.2638: real time    750.9825


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


    POTLOK:  cpu time      0.6419: real time      0.6478
    SETDIJ:  cpu time      1.2424: real time      1.2477
    TRIAL :  cpu time     35.7845: real time     36.1014
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     37.7706: real time     38.1005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3291713E-03  (-0.2165284E-03)
 number of electron      12.0000000 magnetization      -0.0000032
 augmentation part        0.0002692 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.37904718
  -Hartree energ DENC   =      -532.29707359
  -exchange      EXHF   =        26.75093035
  -V(xc)+E(xc)   XCENC  =       -66.82769267
  PAW double counting   =     80584.71241631   -80503.95813623
  entropy T*S    EENTRO =         0.01020165
  eigenvalues    EBANDS =       -34.62202246
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94289198 eV

  energy without entropy =      -10.95309363  energy(sigma->0) =      -10.94629253
  exchange ACFDT corr.  =         0.00384147  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2398: real time      1.2455
    TRIAL :  cpu time     35.6338: real time     35.9453
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0988: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     37.6174: real time     37.9413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1845847E-03  (-0.2027549E-03)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part        0.0002743 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.37904718
  -Hartree energ DENC   =      -532.33712526
  -exchange      EXHF   =        26.75130672
  -V(xc)+E(xc)   XCENC  =       -66.82756493
  PAW double counting   =     80592.97500083   -80512.22075085
  entropy T*S    EENTRO =         0.01019796
  eigenvalues    EBANDS =       -34.58262507
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94307656 eV

  energy without entropy =      -10.95327452  energy(sigma->0) =      -10.94647588
  exchange ACFDT corr.  =         0.00383812  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6487
    SETDIJ:  cpu time      1.2410: real time      1.2464
    TRIAL :  cpu time     35.7058: real time     36.0207
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.6897: real time     38.0171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1687681E-03  (-0.1353719E-03)
 number of electron      12.0000000 magnetization      -0.0000030
 augmentation part        0.0002804 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.37904718
  -Hartree energ DENC   =      -532.37276040
  -exchange      EXHF   =        26.75167040
  -V(xc)+E(xc)   XCENC  =       -66.82744104
  PAW double counting   =     80606.01611240   -80525.26185739
  entropy T*S    EENTRO =         0.01019732
  eigenvalues    EBANDS =       -34.54764760
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94324533 eV

  energy without entropy =      -10.95344265  energy(sigma->0) =      -10.94664444
  exchange ACFDT corr.  =         0.00383564  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6488
    SETDIJ:  cpu time      1.2424: real time      1.2481
    TRIAL :  cpu time     35.7015: real time     36.0156
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     37.6876: real time     38.0141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1083803E-03  (-0.7347674E-04)
 number of electron      12.0000000 magnetization      -0.0000029
 augmentation part        0.0002871 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.37904718
  -Hartree energ DENC   =      -532.38685074
  -exchange      EXHF   =        26.75185752
  -V(xc)+E(xc)   XCENC  =       -66.82737873
  PAW double counting   =     80620.99293191   -80540.23868359
  entropy T*S    EENTRO =         0.01019939
  eigenvalues    EBANDS =       -34.53390775
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94335371 eV

  energy without entropy =      -10.95355310  energy(sigma->0) =      -10.94675351
  exchange ACFDT corr.  =         0.00383571  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2387: real time      1.2440
    TRIAL :  cpu time     35.6769: real time     35.9873
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0981: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time     37.6580: real time     37.9803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5862092E-04  (-0.4078837E-04)
 number of electron      12.0000000 magnetization      -0.0000028
 augmentation part        0.0002936 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.37904718
  -Hartree energ DENC   =      -532.38354904
  -exchange      EXHF   =        26.75186405
  -V(xc)+E(xc)   XCENC  =       -66.82738071
  PAW double counting   =     80636.13761897   -80555.38338076
  entropy T*S    EENTRO =         0.01020265
  eigenvalues    EBANDS =       -34.53726457
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94341233 eV

  energy without entropy =      -10.95361499  energy(sigma->0) =      -10.94681322
  exchange ACFDT corr.  =         0.00383766  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6487
    SETDIJ:  cpu time      1.2388: real time      1.2444
    TRIAL :  cpu time     35.7328: real time     36.0447
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.7151: real time     38.0396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3245889E-04  (-0.2179158E-04)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part        0.0002995 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.37904718
  -Hartree energ DENC   =      -532.37426141
  -exchange      EXHF   =        26.75177062
  -V(xc)+E(xc)   XCENC  =       -66.82741845
  PAW double counting   =     80650.35423499   -80569.59998497
  entropy T*S    EENTRO =         0.01020582
  eigenvalues    EBANDS =       -34.54646857
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94344479 eV

  energy without entropy =      -10.95365061  energy(sigma->0) =      -10.94684673
  exchange ACFDT corr.  =         0.00384034  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2371: real time      1.2428
    TRIAL :  cpu time     35.7611: real time     36.0745
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0979: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     37.7407: real time     38.0664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1741947E-04  (-0.1249360E-04)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part        0.0003045 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.37904718
  -Hartree energ DENC   =      -532.36730197
  -exchange      EXHF   =        26.75167093
  -V(xc)+E(xc)   XCENC  =       -66.82745763
  PAW double counting   =     80663.43420268   -80582.67995451
  entropy T*S    EENTRO =         0.01020826
  eigenvalues    EBANDS =       -34.55330787
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94346221 eV

  energy without entropy =      -10.95367048  energy(sigma->0) =      -10.94686497
  exchange ACFDT corr.  =         0.00384301  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6479
    SETDIJ:  cpu time      1.2377: real time      1.2430
    TRIAL :  cpu time     35.7514: real time     36.0653
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     37.7323: real time     38.0582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1037231E-04  (-0.7729691E-05)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part        0.0003088 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.37904718
  -Hartree energ DENC   =      -532.36486766
  -exchange      EXHF   =        26.75161909
  -V(xc)+E(xc)   XCENC  =       -66.82747981
  PAW double counting   =     80675.33813927   -80594.58388293
  entropy T*S    EENTRO =         0.01020992
  eigenvalues    EBANDS =       -34.55568915
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94347258 eV

  energy without entropy =      -10.95368251  energy(sigma->0) =      -10.94687589
  exchange ACFDT corr.  =         0.00384525  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6480
    SETDIJ:  cpu time      1.2394: real time      1.2452
    TRIAL :  cpu time     35.6513: real time     35.9681
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     35.4564: real time     35.7520
    CHARGE:  cpu time      0.0983: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     73.0899: real time     73.7148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6571048E-05  (-0.5040952E-05)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part        0.0003125 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       300.37904718
  -Hartree energ DENC   =      -532.36509584
  -exchange      EXHF   =        26.75162740
  -V(xc)+E(xc)   XCENC  =       -66.82748567
  PAW double counting   =     80685.95565633   -80605.20142645
  entropy T*S    EENTRO =         0.01021098
  eigenvalues    EBANDS =       -34.55543055
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94347916 eV

  energy without entropy =      -10.95369014  energy(sigma->0) =      -10.94688282
  exchange ACFDT corr.  =         0.00384692  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9505


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3997       2 -70.2593       3 -70.2342       4 -70.3745
 
 
 
 E-fermi :   2.7859     XC(G=0):  -4.7571     alpha+bet : -8.1680

 Fermi energy:         2.7859460569

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4420      1.00000
      2      -9.9395      1.00000
      3      -7.9932      1.00000
      4      -5.0062      1.00000
      5      -1.7996      1.00000
      6       2.4401      1.01726
      7       4.5435     -0.00000
      8       6.5616     -0.00000
      9       6.7370     -0.00000
     10      10.7515      0.00000
     11      10.9917      0.00000
     12      15.4326      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8324      1.00000
      2      -9.3271      1.00000
      3      -7.3794      1.00000
      4      -4.3820      1.00000
      5      -1.1988      1.00000
      6       2.9890     -0.02662
      7       5.0517     -0.00000
      8       7.0483     -0.00000
      9       7.2136     -0.00000
     10       9.9369      0.00000
     11      10.9921      0.00000
     12      11.2431      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8324      1.00000
      2      -9.3271      1.00000
      3      -7.3794      1.00000
      4      -4.3820      1.00000
      5      -1.1988      1.00000
      6       2.9890     -0.02662
      7       5.0517     -0.00000
      8       7.0483     -0.00000
      9       7.2136     -0.00000
     10       9.9369      0.00000
     11      10.9921      0.00000
     12      11.2431      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8324      1.00000
      2      -9.3271      1.00000
      3      -7.3794      1.00000
      4      -4.3820      1.00000
      5      -1.1988      1.00000
      6       2.9890     -0.02662
      7       5.0517     -0.00000
      8       7.0483     -0.00000
      9       7.2136     -0.00000
     10       9.9369      0.00000
     11      10.9921      0.00000
     12      11.2431      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0016      1.00000
      2      -7.4859      1.00000
      3      -5.5341      1.00000
      4      -2.5134      1.00000
      5       0.5749      1.00000
      6       3.6026     -0.00000
      7       4.7732     -0.00000
      8       5.5123     -0.00000
      9       6.5785     -0.00000
     10       7.1470     -0.00000
     11       8.5773      0.00000
     12       8.8398      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0016      1.00000
      2      -7.4859      1.00000
      3      -5.5341      1.00000
      4      -2.5134      1.00000
      5       0.5749      1.00000
      6       3.6026     -0.00000
      7       4.7732     -0.00000
      8       5.5123     -0.00000
      9       6.5785     -0.00000
     10       7.1470     -0.00000
     11       8.5773      0.00000
     12       8.8398      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0016      1.00000
      2      -7.4859      1.00000
      3      -5.5341      1.00000
      4      -2.5134      1.00000
      5       0.5749      1.00000
      6       3.6026     -0.00000
      7       4.7732     -0.00000
      8       5.5123     -0.00000
      9       6.5785     -0.00000
     10       7.1470     -0.00000
     11       8.5773      0.00000
     12       8.8398      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9394      1.00000
      2      -4.4067      1.00000
      3      -2.4925      1.00000
      4      -1.6715      1.00000
      5      -0.2565      1.00000
      6       0.8324      1.00000
      7       2.0724      1.00000
      8       3.7236     -0.00000
      9       4.8952     -0.00000
     10       7.2984     -0.00000
     11       7.6424     -0.00000
     12       9.7591      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9394      1.00000
      2      -4.4067      1.00000
      3      -2.4925      1.00000
      4      -1.6715      1.00000
      5      -0.2565      1.00000
      6       0.8324      1.00000
      7       2.0724      1.00000
      8       3.7236     -0.00000
      9       4.8952     -0.00000
     10       7.2984     -0.00000
     11       7.6424     -0.00000
     12       9.7592      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9394      1.00000
      2      -4.4067      1.00000
      3      -2.4925      1.00000
      4      -1.6715      1.00000
      5      -0.2565      1.00000
      6       0.8324      1.00000
      7       2.0724      1.00000
      8       3.7236     -0.00000
      9       4.8952     -0.00000
     10       7.2984     -0.00000
     11       7.6424     -0.00000
     12       9.7592      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6124      1.00000
      2      -8.1007      1.00000
      3      -6.1498      1.00000
      4      -3.1351      1.00000
      5      -0.0046      1.00000
      6       3.9902     -0.00000
      7       5.9708     -0.00000
      8       7.1483     -0.00000
      9       7.1770     -0.00000
     10       8.3073      0.00000
     11       8.4062      0.00000
     12       8.6371      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.6124      1.00000
      2      -8.1007      1.00000
      3      -6.1498      1.00000
      4      -3.1351      1.00000
      5      -0.0046      1.00000
      6       3.9902     -0.00000
      7       5.9708     -0.00000
      8       7.1483     -0.00000
      9       7.1770     -0.00000
     10       8.3073      0.00000
     11       8.4062      0.00000
     12       8.6370      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6124      1.00000
      2      -8.1007      1.00000
      3      -6.1498      1.00000
      4      -3.1351      1.00000
      5      -0.0046      1.00000
      6       3.9902     -0.00000
      7       5.9708     -0.00000
      8       7.1483     -0.00000
      9       7.1770     -0.00000
     10       8.3073      0.00000
     11       8.4062      0.00000
     12       8.6371      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1675      1.00000
      2      -5.6411      1.00000
      3      -3.6896      1.00000
      4      -0.7103      1.00000
      5       1.2898      1.00000
      6       2.3585      1.00501
      7       3.2316     -0.00357
      8       4.8309     -0.00000
      9       5.2734     -0.00000
     10       6.4307     -0.00000
     11       7.0173     -0.00000
     12       7.9093     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1675      1.00000
      2      -5.6411      1.00000
      3      -3.6896      1.00000
      4      -0.7103      1.00000
      5       1.2898      1.00000
      6       2.3585      1.00501
      7       3.2316     -0.00357
      8       4.8309     -0.00000
      9       5.2734     -0.00000
     10       6.4307     -0.00000
     11       7.0173     -0.00000
     12       7.9093     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1675      1.00000
      2      -5.6411      1.00000
      3      -3.6896      1.00000
      4      -0.7103      1.00000
      5       1.2898      1.00000
      6       2.3585      1.00501
      7       3.2316     -0.00357
      8       4.8309     -0.00000
      9       5.2734     -0.00000
     10       6.4307     -0.00000
     11       7.0173     -0.00000
     12       7.9093     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1675      1.00000
      2      -5.6411      1.00000
      3      -3.6896      1.00000
      4      -0.7103      1.00000
      5       1.2898      1.00000
      6       2.3585      1.00501
      7       3.2316     -0.00357
      8       4.8309     -0.00000
      9       5.2734     -0.00000
     10       6.4307     -0.00000
     11       7.0173     -0.00000
     12       7.9093     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1675      1.00000
      2      -5.6411      1.00000
      3      -3.6896      1.00000
      4      -0.7103      1.00000
      5       1.2898      1.00000
      6       2.3585      1.00501
      7       3.2316     -0.00357
      8       4.8309     -0.00000
      9       5.2734     -0.00000
     10       6.4307     -0.00000
     11       7.0173     -0.00000
     12       7.9093     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1675      1.00000
      2      -5.6411      1.00000
      3      -3.6896      1.00000
      4      -0.7103      1.00000
      5       1.2898      1.00000
      6       2.3585      1.00501
      7       3.2316     -0.00357
      8       4.8309     -0.00000
      9       5.2734     -0.00000
     10       6.4307     -0.00000
     11       7.0173     -0.00000
     12       7.9093     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.4987      1.00000
      2      -3.4784      1.00000
      3      -2.0102      1.00000
      4      -1.9690      1.00000
      5      -0.3729      1.00000
      6       0.4999      1.00000
      7       2.9664     -0.01192
      8       3.2534     -0.00233
      9       4.8645     -0.00000
     10       5.9637     -0.00000
     11       5.9790     -0.00000
     12       6.7981     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4987      1.00000
      2      -3.4784      1.00000
      3      -2.0102      1.00000
      4      -1.9690      1.00000
      5      -0.3729      1.00000
      6       0.4999      1.00000
      7       2.9664     -0.01191
      8       3.2534     -0.00233
      9       4.8645     -0.00000
     10       5.9637     -0.00000
     11       5.9790     -0.00000
     12       6.7981     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4987      1.00000
      2      -3.4784      1.00000
      3      -2.0102      1.00000
      4      -1.9690      1.00000
      5      -0.3729      1.00000
      6       0.4999      1.00000
      7       2.9664     -0.01190
      8       3.2534     -0.00233
      9       4.8645     -0.00000
     10       5.9637     -0.00000
     11       5.9790     -0.00000
     12       6.7981     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1031      1.00000
      2      -2.5821      1.00000
      3      -0.7113      1.00000
      4       0.1235      1.00000
      5       0.1303      1.00000
      6       1.3536      1.00000
      7       1.7002      1.00000
      8       2.5308      1.03510
      9       3.7760     -0.00000
     10       4.3092     -0.00000
     11       5.5053     -0.00000
     12       6.6261     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.1031      1.00000
      2      -2.5821      1.00000
      3      -0.7113      1.00000
      4       0.1235      1.00000
      5       0.1303      1.00000
      6       1.3536      1.00000
      7       1.7002      1.00000
      8       2.5308      1.03509
      9       3.7760     -0.00000
     10       4.3092     -0.00000
     11       5.5053     -0.00000
     12       6.6099     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1031      1.00000
      2      -2.5821      1.00000
      3      -0.7113      1.00000
      4       0.1235      1.00000
      5       0.1303      1.00000
      6       1.3536      1.00000
      7       1.7002      1.00000
      8       2.5308      1.03510
      9       3.7760     -0.00000
     10       4.3092     -0.00000
     11       5.5053     -0.00000
     12       6.6098     -0.00000
 Fermi energy:         2.7859460569

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4420      1.00000
      2      -9.9395      1.00000
      3      -7.9932      1.00000
      4      -5.0062      1.00000
      5      -1.7996      1.00000
      6       2.4401      1.01726
      7       4.5435     -0.00000
      8       6.5616     -0.00000
      9       6.7370     -0.00000
     10      10.7515      0.00000
     11      10.9917      0.00000
     12      15.4392      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8324      1.00000
      2      -9.3271      1.00000
      3      -7.3794      1.00000
      4      -4.3820      1.00000
      5      -1.1988      1.00000
      6       2.9890     -0.02662
      7       5.0517     -0.00000
      8       7.0483     -0.00000
      9       7.2135     -0.00000
     10       9.9369      0.00000
     11      10.9921      0.00000
     12      11.2431      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8324      1.00000
      2      -9.3271      1.00000
      3      -7.3794      1.00000
      4      -4.3820      1.00000
      5      -1.1988      1.00000
      6       2.9890     -0.02662
      7       5.0517     -0.00000
      8       7.0483     -0.00000
      9       7.2135     -0.00000
     10       9.9369      0.00000
     11      10.9921      0.00000
     12      11.2432      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8324      1.00000
      2      -9.3271      1.00000
      3      -7.3794      1.00000
      4      -4.3820      1.00000
      5      -1.1988      1.00000
      6       2.9890     -0.02662
      7       5.0517     -0.00000
      8       7.0483     -0.00000
      9       7.2135     -0.00000
     10       9.9369      0.00000
     11      10.9921      0.00000
     12      11.2431      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0016      1.00000
      2      -7.4859      1.00000
      3      -5.5341      1.00000
      4      -2.5134      1.00000
      5       0.5749      1.00000
      6       3.6026     -0.00000
      7       4.7732     -0.00000
      8       5.5123     -0.00000
      9       6.5785     -0.00000
     10       7.1470     -0.00000
     11       8.5773      0.00000
     12       8.8398      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0016      1.00000
      2      -7.4859      1.00000
      3      -5.5341      1.00000
      4      -2.5134      1.00000
      5       0.5749      1.00000
      6       3.6026     -0.00000
      7       4.7732     -0.00000
      8       5.5123     -0.00000
      9       6.5785     -0.00000
     10       7.1470     -0.00000
     11       8.5773      0.00000
     12       8.8398      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0016      1.00000
      2      -7.4859      1.00000
      3      -5.5341      1.00000
      4      -2.5134      1.00000
      5       0.5749      1.00000
      6       3.6026     -0.00000
      7       4.7732     -0.00000
      8       5.5123     -0.00000
      9       6.5785     -0.00000
     10       7.1470     -0.00000
     11       8.5773      0.00000
     12       8.8398      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9394      1.00000
      2      -4.4067      1.00000
      3      -2.4925      1.00000
      4      -1.6715      1.00000
      5      -0.2565      1.00000
      6       0.8324      1.00000
      7       2.0724      1.00000
      8       3.7236     -0.00000
      9       4.8952     -0.00000
     10       7.2984     -0.00000
     11       7.6424     -0.00000
     12       9.7546      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9394      1.00000
      2      -4.4067      1.00000
      3      -2.4925      1.00000
      4      -1.6715      1.00000
      5      -0.2565      1.00000
      6       0.8324      1.00000
      7       2.0724      1.00000
      8       3.7236     -0.00000
      9       4.8952     -0.00000
     10       7.2984     -0.00000
     11       7.6424     -0.00000
     12       9.7583      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9394      1.00000
      2      -4.4067      1.00000
      3      -2.4925      1.00000
      4      -1.6715      1.00000
      5      -0.2565      1.00000
      6       0.8324      1.00000
      7       2.0724      1.00000
      8       3.7236     -0.00000
      9       4.8952     -0.00000
     10       7.2984     -0.00000
     11       7.6424     -0.00000
     12       9.7555      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6124      1.00000
      2      -8.1007      1.00000
      3      -6.1498      1.00000
      4      -3.1351      1.00000
      5      -0.0046      1.00000
      6       3.9902     -0.00000
      7       5.9708     -0.00000
      8       7.1482     -0.00000
      9       7.1770     -0.00000
     10       8.3071      0.00000
     11       8.4091      0.00000
     12       8.6190      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.6124      1.00000
      2      -8.1007      1.00000
      3      -6.1498      1.00000
      4      -3.1351      1.00000
      5      -0.0046      1.00000
      6       3.9902     -0.00000
      7       5.9708     -0.00000
      8       7.1483     -0.00000
      9       7.1770     -0.00000
     10       8.3071      0.00000
     11       8.4054      0.00000
     12       8.6320      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6124      1.00000
      2      -8.1007      1.00000
      3      -6.1498      1.00000
      4      -3.1351      1.00000
      5      -0.0046      1.00000
      6       3.9902     -0.00000
      7       5.9708     -0.00000
      8       7.1483     -0.00000
      9       7.1769     -0.00000
     10       8.3079      0.00000
     11       8.4085      0.00000
     12       8.6204      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1675      1.00000
      2      -5.6411      1.00000
      3      -3.6896      1.00000
      4      -0.7103      1.00000
      5       1.2898      1.00000
      6       2.3585      1.00501
      7       3.2316     -0.00357
      8       4.8309     -0.00000
      9       5.2734     -0.00000
     10       6.4307     -0.00000
     11       7.0173     -0.00000
     12       7.9093     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1675      1.00000
      2      -5.6411      1.00000
      3      -3.6896      1.00000
      4      -0.7103      1.00000
      5       1.2898      1.00000
      6       2.3585      1.00501
      7       3.2316     -0.00357
      8       4.8309     -0.00000
      9       5.2734     -0.00000
     10       6.4307     -0.00000
     11       7.0173     -0.00000
     12       7.9093     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1675      1.00000
      2      -5.6411      1.00000
      3      -3.6896      1.00000
      4      -0.7103      1.00000
      5       1.2898      1.00000
      6       2.3585      1.00501
      7       3.2316     -0.00357
      8       4.8309     -0.00000
      9       5.2734     -0.00000
     10       6.4307     -0.00000
     11       7.0173     -0.00000
     12       7.9093     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1675      1.00000
      2      -5.6411      1.00000
      3      -3.6896      1.00000
      4      -0.7103      1.00000
      5       1.2898      1.00000
      6       2.3585      1.00501
      7       3.2316     -0.00357
      8       4.8309     -0.00000
      9       5.2734     -0.00000
     10       6.4307     -0.00000
     11       7.0173     -0.00000
     12       7.9093     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1675      1.00000
      2      -5.6411      1.00000
      3      -3.6896      1.00000
      4      -0.7103      1.00000
      5       1.2898      1.00000
      6       2.3585      1.00501
      7       3.2316     -0.00357
      8       4.8309     -0.00000
      9       5.2734     -0.00000
     10       6.4307     -0.00000
     11       7.0173     -0.00000
     12       7.9093     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1675      1.00000
      2      -5.6411      1.00000
      3      -3.6896      1.00000
      4      -0.7103      1.00000
      5       1.2898      1.00000
      6       2.3585      1.00501
      7       3.2316     -0.00357
      8       4.8309     -0.00000
      9       5.2734     -0.00000
     10       6.4307     -0.00000
     11       7.0173     -0.00000
     12       7.9093     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.4987      1.00000
      2      -3.4784      1.00000
      3      -2.0102      1.00000
      4      -1.9690      1.00000
      5      -0.3729      1.00000
      6       0.4999      1.00000
      7       2.9664     -0.01189
      8       3.2534     -0.00233
      9       4.8645     -0.00000
     10       5.9637     -0.00000
     11       5.9790     -0.00000
     12       6.7981     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4987      1.00000
      2      -3.4784      1.00000
      3      -2.0102      1.00000
      4      -1.9690      1.00000
      5      -0.3729      1.00000
      6       0.4999      1.00000
      7       2.9664     -0.01189
      8       3.2534     -0.00233
      9       4.8645     -0.00000
     10       5.9637     -0.00000
     11       5.9790     -0.00000
     12       6.7981     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4987      1.00000
      2      -3.4784      1.00000
      3      -2.0102      1.00000
      4      -1.9690      1.00000
      5      -0.3729      1.00000
      6       0.4999      1.00000
      7       2.9664     -0.01190
      8       3.2534     -0.00233
      9       4.8645     -0.00000
     10       5.9637     -0.00000
     11       5.9790     -0.00000
     12       6.7981     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1031      1.00000
      2      -2.5821      1.00000
      3      -0.7113      1.00000
      4       0.1235      1.00000
      5       0.1303      1.00000
      6       1.3536      1.00000
      7       1.7002      1.00000
      8       2.5308      1.03510
      9       3.7760     -0.00000
     10       4.3092     -0.00000
     11       5.5053     -0.00000
     12       6.6098     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.1031      1.00000
      2      -2.5821      1.00000
      3      -0.7113      1.00000
      4       0.1235      1.00000
      5       0.1303      1.00000
      6       1.3536      1.00000
      7       1.7002      1.00000
      8       2.5308      1.03510
      9       3.7760     -0.00000
     10       4.3092     -0.00000
     11       5.5053     -0.00000
     12       6.6099     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1031      1.00000
      2      -2.5821      1.00000
      3      -0.7113      1.00000
      4       0.1235      1.00000
      5       0.1303      1.00000
      6       1.3536      1.00000
      7       1.7002      1.00000
      8       2.5308      1.03510
      9       3.7760     -0.00000
     10       4.3092     -0.00000
     11       5.5053     -0.00000
     12       6.6099     -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  15.770  -0.000   0.000
 -0.008  -0.013  -0.000   5.470  -0.000  -0.000  15.778  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.770
 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  15.770   0.000   0.000
 -0.008  -0.013   0.000   5.470  -0.000   0.000  15.778  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.770
 total augmentation occupancy for first ion, spin component:           1
115.614 -61.753  -0.000  -0.248  -0.000   0.000   0.001   0.000
-61.753  32.984   0.000   0.124   0.000  -0.000   0.001  -0.000
 -0.000   0.000   2.126   0.000  -0.000  -0.329  -0.000   0.000
 -0.248   0.124   0.000   1.596   0.000  -0.000  -0.246  -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
  0.001   0.001  -0.000  -0.246  -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      0.0015
    FORHF :  cpu time     26.2071: real time     26.3932
    FORNL :  cpu time      0.3084: real time      0.3131
    FORCOR:  cpu time      1.8775: real time      1.8879
    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
 -----------------------------------------------------------------------------------------------
   -.138E-05 0.199E-05 0.158E+03   0.422E-13 0.304E-13 -.157E+03   0.123E-05 -.321E-05 -.954E+00
   0.340E-05 0.658E-05 0.551E+02   -.165E-12 -.960E-13 -.553E+02   -.361E-05 -.654E-05 0.118E+00
   -.225E-06 0.730E-05 -.534E+02   0.176E-12 0.996E-13 0.538E+02   0.270E-07 -.786E-05 -.471E+00
   -.832E-05 0.269E-04 -.160E+03   -.527E-13 -.292E-13 0.159E+03   0.890E-05 -.252E-04 0.130E+01
 -----------------------------------------------------------------------------------------------
   -.587E-05 0.455E-04 0.130E-01   0.721E-15 0.484E-14 0.000E+00   0.655E-05 -.428E-04 -.365E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000001      0.252306
      1.42873      0.82488      2.36350        -0.000000     -0.000000     -0.083004
      2.85746      1.64976      4.59040         0.000001     -0.000000     -0.092067
      0.00000      0.00000      6.88999        -0.000000      0.000002     -0.077234
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.009261


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94347916 eV

  energy  without entropy=      -10.95369014  energy(sigma->0) =      -10.94688282
 
 d Force = 0.8964993E-03[ 0.855E-03, 0.938E-03]  d Energy = 0.9089288E-03-0.124E-04
 d Force =-0.1901951E+00[-0.191E+00,-0.190E+00]  d Ewald  =-0.1901951E+00 0.376E-07


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


    POTLOK:  cpu time      1.8831: real time      1.8944


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.103E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3748
 eigenvalue spectrum of G is  3.3748


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


    WAVPRE:  cpu time      0.0053: real time      0.0682
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0211: real time      0.0212
    POTLOK:  cpu time      1.8826: real time      1.8942
    EDDIAG:  cpu time     35.4246: real time     35.7155
    CHARGE:  cpu time      0.0979: real time      0.0990
 writing wavefunctions
     LOOP+:  cpu time    442.6621: real time    446.6867


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


    POTLOK:  cpu time      0.6464: real time      0.6521
    SETDIJ:  cpu time      1.2348: real time      1.2400
    TRIAL :  cpu time     35.7070: real time     36.0150
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.6904: real time     38.0113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2422459E-02  (-0.1969280E-02)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part        0.0002620 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       301.61745359
  -Hartree energ DENC   =      -532.99625094
  -exchange      EXHF   =        26.75622736
  -V(xc)+E(xc)   XCENC  =       -66.82605260
  PAW double counting   =     80615.83735225   -80535.08361427
  entropy T*S    EENTRO =         0.01002267
  eigenvalues    EBANDS =       -35.16565026
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94105013 eV

  energy without entropy =      -10.95107280  energy(sigma->0) =      -10.94439102
  exchange ACFDT corr.  =         0.00372768  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2317: real time      1.2375
    TRIAL :  cpu time     35.7153: real time     36.0236
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0994: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time     37.6904: real time     38.0112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1577369E-02  (-0.1578923E-02)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part        0.0002726 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       301.61745359
  -Hartree energ DENC   =      -533.36371048
  -exchange      EXHF   =        26.75893862
  -V(xc)+E(xc)   XCENC  =       -66.82514615
  PAW double counting   =     80615.65198375   -80534.89831808
  entropy T*S    EENTRO =         0.00999828
  eigenvalues    EBANDS =       -34.80328458
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94262749 eV

  energy without entropy =      -10.95262577  energy(sigma->0) =      -10.94596025
  exchange ACFDT corr.  =         0.00370572  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6481
    SETDIJ:  cpu time      1.2395: real time      1.2448
    TRIAL :  cpu time     35.7188: real time     36.0281
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     37.7013: real time     38.0227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1284580E-02  (-0.1089520E-02)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part        0.0002886 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       301.61745359
  -Hartree energ DENC   =      -533.66380202
  -exchange      EXHF   =        26.76145507
  -V(xc)+E(xc)   XCENC  =       -66.82430193
  PAW double counting   =     80620.24271374   -80539.48908112
  entropy T*S    EENTRO =         0.00999248
  eigenvalues    EBANDS =       -34.50778083
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94391207 eV

  energy without entropy =      -10.95390455  energy(sigma->0) =      -10.94724290
  exchange ACFDT corr.  =         0.00368846  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2409: real time      1.2461
    TRIAL :  cpu time     35.6818: real time     35.9890
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.6659: real time     37.9850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8743785E-03  (-0.6225259E-03)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part        0.0003067 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       301.61745359
  -Hartree energ DENC   =      -533.73459974
  -exchange      EXHF   =        26.76254481
  -V(xc)+E(xc)   XCENC  =       -66.82394728
  PAW double counting   =     80628.80185430   -80548.04829433
  entropy T*S    EENTRO =         0.01000134
  eigenvalues    EBANDS =       -34.43922344
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94478645 eV

  energy without entropy =      -10.95478780  energy(sigma->0) =      -10.94812023
  exchange ACFDT corr.  =         0.00368601  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2401: real time      1.2454
    TRIAL :  cpu time     35.7866: real time     36.0967
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     37.7707: real time     38.0927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4955972E-03  (-0.3497280E-03)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part        0.0003234 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       301.61745359
  -Hartree energ DENC   =      -533.64943165
  -exchange      EXHF   =        26.76241616
  -V(xc)+E(xc)   XCENC  =       -66.82400723
  PAW double counting   =     80639.29135185   -80558.53769618
  entropy T*S    EENTRO =         0.01001406
  eigenvalues    EBANDS =       -34.52480309
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94528205 eV

  energy without entropy =      -10.95529611  energy(sigma->0) =      -10.94862007
  exchange ACFDT corr.  =         0.00369408  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2432: real time      1.2485
    TRIAL :  cpu time     35.6901: real time     36.0014
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.6772: real time     38.0006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2739544E-03  (-0.1819450E-03)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part        0.0003360 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       301.61745359
  -Hartree energ DENC   =      -533.55194331
  -exchange      EXHF   =        26.76187354
  -V(xc)+E(xc)   XCENC  =       -66.82420986
  PAW double counting   =     80651.02186829   -80570.26820254
  entropy T*S    EENTRO =         0.01002361
  eigenvalues    EBANDS =       -34.62184294
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94555600 eV

  energy without entropy =      -10.95557961  energy(sigma->0) =      -10.94889721
  exchange ACFDT corr.  =         0.00370440  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6480
    SETDIJ:  cpu time      1.2384: real time      1.2438
    TRIAL :  cpu time     35.7213: real time     36.0309
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.7023: real time     38.0240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1455805E-03  (-0.1126942E-03)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part        0.0003451 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       301.61745359
  -Hartree energ DENC   =      -533.51988867
  -exchange      EXHF   =        26.76151151
  -V(xc)+E(xc)   XCENC  =       -66.82434887
  PAW double counting   =     80662.55656543   -80581.80283068
  entropy T*S    EENTRO =         0.01002902
  eigenvalues    EBANDS =       -34.65362066
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94570159 eV

  energy without entropy =      -10.95573060  energy(sigma->0) =      -10.94904459
  exchange ACFDT corr.  =         0.00371239  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6489
    SETDIJ:  cpu time      1.2430: real time      1.2484
    TRIAL :  cpu time     35.6197: real time     35.9267
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     37.6065: real time     37.9254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9274083E-04  (-0.6728358E-04)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part        0.0003519 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       301.61745359
  -Hartree energ DENC   =      -533.53817893
  -exchange      EXHF   =        26.76143306
  -V(xc)+E(xc)   XCENC  =       -66.82438894
  PAW double counting   =     80674.40485535   -80593.65112760
  entropy T*S    EENTRO =         0.01003219
  eigenvalues    EBANDS =       -34.63530303
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94579433 eV

  energy without entropy =      -10.95582652  energy(sigma->0) =      -10.94913839
  exchange ACFDT corr.  =         0.00371763  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6478
    SETDIJ:  cpu time      1.2400: real time      1.2452
    TRIAL :  cpu time     35.7331: real time     36.0405
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0988: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     37.7158: real time     38.0351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5506017E-04  (-0.4039889E-04)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part        0.0003579 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       301.61745359
  -Hartree energ DENC   =      -533.56256578
  -exchange      EXHF   =        26.76149956
  -V(xc)+E(xc)   XCENC  =       -66.82437623
  PAW double counting   =     80686.20133368   -80605.44760566
  entropy T*S    EENTRO =         0.01003468
  eigenvalues    EBANDS =       -34.61105389
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94584939 eV

  energy without entropy =      -10.95588406  energy(sigma->0) =      -10.94919428
  exchange ACFDT corr.  =         0.00372125  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2383: real time      1.2436
    TRIAL :  cpu time     35.7138: real time     36.0192
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     37.6967: real time     38.0142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3418808E-04  (-0.2467582E-04)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part        0.0003637 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       301.61745359
  -Hartree energ DENC   =      -533.56962657
  -exchange      EXHF   =        26.76157147
  -V(xc)+E(xc)   XCENC  =       -66.82435842
  PAW double counting   =     80697.99688353   -80617.24317127
  entropy T*S    EENTRO =         0.01003686
  eigenvalues    EBANDS =       -34.60410374
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94588357 eV

  energy without entropy =      -10.95592043  energy(sigma->0) =      -10.94922919
  exchange ACFDT corr.  =         0.00372417  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6491
    SETDIJ:  cpu time      1.2366: real time      1.2419
    TRIAL :  cpu time     35.6742: real time     35.9822
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0974: real time      0.0985
    --------------------------------------------
      LOOP:  cpu time     37.6534: real time     37.9734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2038512E-04  (-0.1345525E-04)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part        0.0003688 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       301.61745359
  -Hartree energ DENC   =      -533.56281636
  -exchange      EXHF   =        26.76160694
  -V(xc)+E(xc)   XCENC  =       -66.82435010
  PAW double counting   =     80709.62565192   -80628.87198255
  entropy T*S    EENTRO =         0.01003849
  eigenvalues    EBANDS =       -34.61093743
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94590396 eV

  energy without entropy =      -10.95594245  energy(sigma->0) =      -10.94925012
  exchange ACFDT corr.  =         0.00372669  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6479
    SETDIJ:  cpu time      1.2397: real time      1.2450
    TRIAL :  cpu time     35.6831: real time     35.9910
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     37.6661: real time     37.9862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1123606E-04  (-0.7781589E-05)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part        0.0003733 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       301.61745359
  -Hartree energ DENC   =      -533.55509325
  -exchange      EXHF   =        26.76162626
  -V(xc)+E(xc)   XCENC  =       -66.82434638
  PAW double counting   =     80720.25191979   -80639.49824782
  entropy T*S    EENTRO =         0.01003941
  eigenvalues    EBANDS =       -34.61869904
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94591520 eV

  energy without entropy =      -10.95595461  energy(sigma->0) =      -10.94926167
  exchange ACFDT corr.  =         0.00372869  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2409: real time      1.2463
    TRIAL :  cpu time     35.6836: real time     35.9890
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     35.4002: real time     35.6906
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     73.0678: real time     73.6756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6547780E-05  (-0.4728576E-05)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part        0.0003770 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       301.61745359
  -Hartree energ DENC   =      -533.55385551
  -exchange      EXHF   =        26.76166829
  -V(xc)+E(xc)   XCENC  =       -66.82434072
  PAW double counting   =     80729.76115173   -80649.00750175
  entropy T*S    EENTRO =         0.01003980
  eigenvalues    EBANDS =       -34.61995069
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94592174 eV

  energy without entropy =      -10.95596154  energy(sigma->0) =      -10.94926834
  exchange ACFDT corr.  =         0.00373000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9426


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3953       2 -70.2589       3 -70.2410       4 -70.3765
 
 
 
 E-fermi :   2.7932     XC(G=0):  -4.7547     alpha+bet : -8.1680

 Fermi energy:         2.7932481725

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4511      1.00000
      2      -9.9510      1.00000
      3      -7.9940      1.00000
      4      -5.0024      1.00000
      5      -1.7987      1.00000
      6       2.4475      1.01726
      7       4.5495     -0.00000
      8       6.5633     -0.00000
      9       6.7453     -0.00000
     10      10.7553      0.00000
     11      10.9957      0.00000
     12      15.4245      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8414      1.00000
      2      -9.3387      1.00000
      3      -7.3803      1.00000
      4      -4.3782      1.00000
      5      -1.1978      1.00000
      6       2.9963     -0.02656
      7       5.0576     -0.00000
      8       7.0498     -0.00000
      9       7.2213     -0.00000
     10       9.9299      0.00000
     11      10.9848      0.00000
     12      11.2464      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8414      1.00000
      2      -9.3387      1.00000
      3      -7.3803      1.00000
      4      -4.3782      1.00000
      5      -1.1978      1.00000
      6       2.9963     -0.02656
      7       5.0576     -0.00000
      8       7.0498     -0.00000
      9       7.2213     -0.00000
     10       9.9299      0.00000
     11      10.9848      0.00000
     12      11.2464      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8414      1.00000
      2      -9.3387      1.00000
      3      -7.3803      1.00000
      4      -4.3782      1.00000
      5      -1.1978      1.00000
      6       2.9963     -0.02656
      7       5.0576     -0.00000
      8       7.0498     -0.00000
      9       7.2213     -0.00000
     10       9.9299      0.00000
     11      10.9848      0.00000
     12      11.2464      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0107      1.00000
      2      -7.4976      1.00000
      3      -5.5351      1.00000
      4      -2.5097      1.00000
      5       0.5757      1.00000
      6       3.5967     -0.00000
      7       4.7742     -0.00000
      8       5.5050     -0.00000
      9       6.5837     -0.00000
     10       7.1462     -0.00000
     11       8.5795      0.00000
     12       8.8472      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0107      1.00000
      2      -7.4976      1.00000
      3      -5.5351      1.00000
      4      -2.5097      1.00000
      5       0.5757      1.00000
      6       3.5967     -0.00000
      7       4.7742     -0.00000
      8       5.5050     -0.00000
      9       6.5837     -0.00000
     10       7.1462     -0.00000
     11       8.5795      0.00000
     12       8.8472      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0107      1.00000
      2      -7.4976      1.00000
      3      -5.5351      1.00000
      4      -2.5097      1.00000
      5       0.5757      1.00000
      6       3.5967     -0.00000
      7       4.7742     -0.00000
      8       5.5050     -0.00000
      9       6.5837     -0.00000
     10       7.1462     -0.00000
     11       8.5795      0.00000
     12       8.8472      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9485      1.00000
      2      -4.4189      1.00000
      3      -2.4942      1.00000
      4      -1.6804      1.00000
      5      -0.2664      1.00000
      6       0.8331      1.00000
      7       2.0717      1.00000
      8       3.7250     -0.00000
      9       4.8983     -0.00000
     10       7.3048     -0.00000
     11       7.6438     -0.00000
     12       9.7504      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9485      1.00000
      2      -4.4189      1.00000
      3      -2.4942      1.00000
      4      -1.6804      1.00000
      5      -0.2664      1.00000
      6       0.8331      1.00000
      7       2.0717      1.00000
      8       3.7250     -0.00000
      9       4.8983     -0.00000
     10       7.3048     -0.00000
     11       7.6438     -0.00000
     12       9.7506      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9485      1.00000
      2      -4.4189      1.00000
      3      -2.4942      1.00000
      4      -1.6804      1.00000
      5      -0.2664      1.00000
      6       0.8331      1.00000
      7       2.0717      1.00000
      8       3.7250     -0.00000
      9       4.8983     -0.00000
     10       7.3048     -0.00000
     11       7.6438     -0.00000
     12       9.7507      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6215      1.00000
      2      -8.1124      1.00000
      3      -6.1507      1.00000
      4      -3.1312      1.00000
      5      -0.0034      1.00000
      6       3.9965     -0.00000
      7       5.9751     -0.00000
      8       7.1448     -0.00000
      9       7.1690     -0.00000
     10       8.3104      0.00000
     11       8.3993      0.00000
     12       8.6255      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.6215      1.00000
      2      -8.1124      1.00000
      3      -6.1507      1.00000
      4      -3.1312      1.00000
      5      -0.0034      1.00000
      6       3.9965     -0.00000
      7       5.9751     -0.00000
      8       7.1448     -0.00000
      9       7.1690     -0.00000
     10       8.3104      0.00000
     11       8.3993      0.00000
     12       8.6254      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6215      1.00000
      2      -8.1124      1.00000
      3      -6.1507      1.00000
      4      -3.1312      1.00000
      5      -0.0034      1.00000
      6       3.9965     -0.00000
      7       5.9751     -0.00000
      8       7.1448     -0.00000
      9       7.1690     -0.00000
     10       8.3104      0.00000
     11       8.3993      0.00000
     12       8.6254      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1766      1.00000
      2      -5.6531      1.00000
      3      -3.6908      1.00000
      4      -0.7072      1.00000
      5       1.2815      1.00000
      6       2.3559      1.00418
      7       3.2231     -0.00480
      8       4.8294     -0.00000
      9       5.2671     -0.00000
     10       6.4311     -0.00000
     11       7.0141     -0.00000
     12       7.9107     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1766      1.00000
      2      -5.6531      1.00000
      3      -3.6908      1.00000
      4      -0.7072      1.00000
      5       1.2815      1.00000
      6       2.3559      1.00418
      7       3.2231     -0.00480
      8       4.8294     -0.00000
      9       5.2671     -0.00000
     10       6.4311     -0.00000
     11       7.0141     -0.00000
     12       7.9107     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1766      1.00000
      2      -5.6531      1.00000
      3      -3.6908      1.00000
      4      -0.7072      1.00000
      5       1.2815      1.00000
      6       2.3559      1.00418
      7       3.2231     -0.00480
      8       4.8294     -0.00000
      9       5.2671     -0.00000
     10       6.4311     -0.00000
     11       7.0141     -0.00000
     12       7.9107     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1766      1.00000
      2      -5.6531      1.00000
      3      -3.6908      1.00000
      4      -0.7072      1.00000
      5       1.2815      1.00000
      6       2.3559      1.00418
      7       3.2231     -0.00480
      8       4.8294     -0.00000
      9       5.2671     -0.00000
     10       6.4311     -0.00000
     11       7.0141     -0.00000
     12       7.9107     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1766      1.00000
      2      -5.6531      1.00000
      3      -3.6908      1.00000
      4      -0.7072      1.00000
      5       1.2815      1.00000
      6       2.3559      1.00418
      7       3.2231     -0.00480
      8       4.8294     -0.00000
      9       5.2671     -0.00000
     10       6.4311     -0.00000
     11       7.0141     -0.00000
     12       7.9107     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1766      1.00000
      2      -5.6531      1.00000
      3      -3.6908      1.00000
      4      -0.7072      1.00000
      5       1.2815      1.00000
      6       2.3559      1.00418
      7       3.2231     -0.00480
      8       4.8294     -0.00000
      9       5.2671     -0.00000
     10       6.4311     -0.00000
     11       7.0141     -0.00000
     12       7.9107     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.5082      1.00000
      2      -3.4869      1.00000
      3      -2.0203      1.00000
      4      -1.9841      1.00000
      5      -0.3753      1.00000
      6       0.4996      1.00000
      7       2.9683     -0.00680
      8       3.2568     -0.00251
      9       4.8574     -0.00000
     10       5.9636     -0.00000
     11       5.9775     -0.00000
     12       6.7916     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5082      1.00000
      2      -3.4869      1.00000
      3      -2.0203      1.00000
      4      -1.9841      1.00000
      5      -0.3753      1.00000
      6       0.4996      1.00000
      7       2.9683     -0.00680
      8       3.2568     -0.00251
      9       4.8574     -0.00000
     10       5.9636     -0.00000
     11       5.9775     -0.00000
     12       6.7916     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5082      1.00000
      2      -3.4869      1.00000
      3      -2.0203      1.00000
      4      -1.9841      1.00000
      5      -0.3753      1.00000
      6       0.4996      1.00000
      7       2.9682     -0.00678
      8       3.2568     -0.00251
      9       4.8574     -0.00000
     10       5.9636     -0.00000
     11       5.9775     -0.00000
     12       6.7916     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1122      1.00000
      2      -2.5945      1.00000
      3      -0.7137      1.00000
      4       0.1157      1.00000
      5       0.1207      1.00000
      6       1.3425      1.00000
      7       1.6900      1.00000
      8       2.5294      1.03424
      9       3.7764     -0.00000
     10       4.3094     -0.00000
     11       5.5069     -0.00000
     12       6.6235     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.1122      1.00000
      2      -2.5945      1.00000
      3      -0.7137      1.00000
      4       0.1157      1.00000
      5       0.1207      1.00000
      6       1.3425      1.00000
      7       1.6900      1.00000
      8       2.5294      1.03424
      9       3.7764     -0.00000
     10       4.3094     -0.00000
     11       5.5069     -0.00000
     12       6.6133     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1122      1.00000
      2      -2.5945      1.00000
      3      -0.7137      1.00000
      4       0.1157      1.00000
      5       0.1207      1.00000
      6       1.3425      1.00000
      7       1.6900      1.00000
      8       2.5294      1.03424
      9       3.7764     -0.00000
     10       4.3094     -0.00000
     11       5.5069     -0.00000
     12       6.6133     -0.00000
 Fermi energy:         2.7932481725

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4511      1.00000
      2      -9.9510      1.00000
      3      -7.9940      1.00000
      4      -5.0024      1.00000
      5      -1.7987      1.00000
      6       2.4475      1.01726
      7       4.5495     -0.00000
      8       6.5633     -0.00000
      9       6.7452     -0.00000
     10      10.7553      0.00000
     11      10.9957      0.00000
     12      15.4308      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8414      1.00000
      2      -9.3387      1.00000
      3      -7.3803      1.00000
      4      -4.3782      1.00000
      5      -1.1978      1.00000
      6       2.9963     -0.02656
      7       5.0576     -0.00000
      8       7.0499     -0.00000
      9       7.2213     -0.00000
     10       9.9299      0.00000
     11      10.9848      0.00000
     12      11.2464      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8414      1.00000
      2      -9.3387      1.00000
      3      -7.3803      1.00000
      4      -4.3782      1.00000
      5      -1.1978      1.00000
      6       2.9963     -0.02656
      7       5.0576     -0.00000
      8       7.0499     -0.00000
      9       7.2213     -0.00000
     10       9.9299      0.00000
     11      10.9848      0.00000
     12      11.2464      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8414      1.00000
      2      -9.3387      1.00000
      3      -7.3803      1.00000
      4      -4.3782      1.00000
      5      -1.1978      1.00000
      6       2.9963     -0.02656
      7       5.0576     -0.00000
      8       7.0499     -0.00000
      9       7.2213     -0.00000
     10       9.9299      0.00000
     11      10.9848      0.00000
     12      11.2464      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0107      1.00000
      2      -7.4976      1.00000
      3      -5.5351      1.00000
      4      -2.5097      1.00000
      5       0.5757      1.00000
      6       3.5967     -0.00000
      7       4.7742     -0.00000
      8       5.5050     -0.00000
      9       6.5837     -0.00000
     10       7.1462     -0.00000
     11       8.5795      0.00000
     12       8.8472      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0107      1.00000
      2      -7.4976      1.00000
      3      -5.5351      1.00000
      4      -2.5097      1.00000
      5       0.5757      1.00000
      6       3.5967     -0.00000
      7       4.7742     -0.00000
      8       5.5050     -0.00000
      9       6.5837     -0.00000
     10       7.1462     -0.00000
     11       8.5795      0.00000
     12       8.8472      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0107      1.00000
      2      -7.4976      1.00000
      3      -5.5351      1.00000
      4      -2.5097      1.00000
      5       0.5757      1.00000
      6       3.5967     -0.00000
      7       4.7742     -0.00000
      8       5.5050     -0.00000
      9       6.5837     -0.00000
     10       7.1462     -0.00000
     11       8.5795      0.00000
     12       8.8472      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9485      1.00000
      2      -4.4189      1.00000
      3      -2.4942      1.00000
      4      -1.6804      1.00000
      5      -0.2664      1.00000
      6       0.8331      1.00000
      7       2.0717      1.00000
      8       3.7250     -0.00000
      9       4.8983     -0.00000
     10       7.3048     -0.00000
     11       7.6438     -0.00000
     12       9.7427      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9485      1.00000
      2      -4.4189      1.00000
      3      -2.4942      1.00000
      4      -1.6804      1.00000
      5      -0.2664      1.00000
      6       0.8331      1.00000
      7       2.0717      1.00000
      8       3.7250     -0.00000
      9       4.8983     -0.00000
     10       7.3048     -0.00000
     11       7.6438     -0.00000
     12       9.7488      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9485      1.00000
      2      -4.4189      1.00000
      3      -2.4942      1.00000
      4      -1.6804      1.00000
      5      -0.2664      1.00000
      6       0.8331      1.00000
      7       2.0717      1.00000
      8       3.7250     -0.00000
      9       4.8983     -0.00000
     10       7.3048     -0.00000
     11       7.6438     -0.00000
     12       9.7443      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6215      1.00000
      2      -8.1124      1.00000
      3      -6.1507      1.00000
      4      -3.1312      1.00000
      5      -0.0034      1.00000
      6       3.9965     -0.00000
      7       5.9751     -0.00000
      8       7.1447     -0.00000
      9       7.1691     -0.00000
     10       8.3104      0.00000
     11       8.4008      0.00000
     12       8.6117      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.6215      1.00000
      2      -8.1124      1.00000
      3      -6.1507      1.00000
      4      -3.1312      1.00000
      5      -0.0034      1.00000
      6       3.9965     -0.00000
      7       5.9751     -0.00000
      8       7.1447     -0.00000
      9       7.1690     -0.00000
     10       8.3103      0.00000
     11       8.3987      0.00000
     12       8.6216      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6215      1.00000
      2      -8.1124      1.00000
      3      -6.1507      1.00000
      4      -3.1312      1.00000
      5      -0.0034      1.00000
      6       3.9965     -0.00000
      7       5.9751     -0.00000
      8       7.1447     -0.00000
      9       7.1691     -0.00000
     10       8.3110      0.00000
     11       8.4006      0.00000
     12       8.6127      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1766      1.00000
      2      -5.6531      1.00000
      3      -3.6908      1.00000
      4      -0.7072      1.00000
      5       1.2815      1.00000
      6       2.3559      1.00418
      7       3.2231     -0.00480
      8       4.8294     -0.00000
      9       5.2671     -0.00000
     10       6.4311     -0.00000
     11       7.0141     -0.00000
     12       7.9107     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1766      1.00000
      2      -5.6531      1.00000
      3      -3.6908      1.00000
      4      -0.7072      1.00000
      5       1.2815      1.00000
      6       2.3559      1.00418
      7       3.2231     -0.00480
      8       4.8294     -0.00000
      9       5.2671     -0.00000
     10       6.4311     -0.00000
     11       7.0141     -0.00000
     12       7.9107     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1766      1.00000
      2      -5.6531      1.00000
      3      -3.6908      1.00000
      4      -0.7072      1.00000
      5       1.2815      1.00000
      6       2.3559      1.00418
      7       3.2231     -0.00480
      8       4.8294     -0.00000
      9       5.2671     -0.00000
     10       6.4311     -0.00000
     11       7.0141     -0.00000
     12       7.9107     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.1766      1.00000
      2      -5.6531      1.00000
      3      -3.6908      1.00000
      4      -0.7072      1.00000
      5       1.2815      1.00000
      6       2.3559      1.00418
      7       3.2231     -0.00480
      8       4.8294     -0.00000
      9       5.2671     -0.00000
     10       6.4311     -0.00000
     11       7.0141     -0.00000
     12       7.9107     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.1766      1.00000
      2      -5.6531      1.00000
      3      -3.6908      1.00000
      4      -0.7072      1.00000
      5       1.2815      1.00000
      6       2.3559      1.00418
      7       3.2231     -0.00480
      8       4.8294     -0.00000
      9       5.2671     -0.00000
     10       6.4311     -0.00000
     11       7.0141     -0.00000
     12       7.9107     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.1766      1.00000
      2      -5.6531      1.00000
      3      -3.6908      1.00000
      4      -0.7072      1.00000
      5       1.2815      1.00000
      6       2.3559      1.00418
      7       3.2231     -0.00480
      8       4.8294     -0.00000
      9       5.2671     -0.00000
     10       6.4311     -0.00000
     11       7.0141     -0.00000
     12       7.9107     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.5082      1.00000
      2      -3.4869      1.00000
      3      -2.0203      1.00000
      4      -1.9841      1.00000
      5      -0.3753      1.00000
      6       0.4996      1.00000
      7       2.9682     -0.00678
      8       3.2568     -0.00251
      9       4.8574     -0.00000
     10       5.9636     -0.00000
     11       5.9775     -0.00000
     12       6.7916     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5082      1.00000
      2      -3.4869      1.00000
      3      -2.0203      1.00000
      4      -1.9841      1.00000
      5      -0.3753      1.00000
      6       0.4996      1.00000
      7       2.9682     -0.00678
      8       3.2568     -0.00251
      9       4.8574     -0.00000
     10       5.9636     -0.00000
     11       5.9775     -0.00000
     12       6.7916     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5082      1.00000
      2      -3.4869      1.00000
      3      -2.0203      1.00000
      4      -1.9841      1.00000
      5      -0.3753      1.00000
      6       0.4996      1.00000
      7       2.9682     -0.00679
      8       3.2568     -0.00251
      9       4.8574     -0.00000
     10       5.9636     -0.00000
     11       5.9775     -0.00000
     12       6.7916     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1122      1.00000
      2      -2.5945      1.00000
      3      -0.7137      1.00000
      4       0.1157      1.00000
      5       0.1207      1.00000
      6       1.3425      1.00000
      7       1.6900      1.00000
      8       2.5294      1.03424
      9       3.7764     -0.00000
     10       4.3094     -0.00000
     11       5.5069     -0.00000
     12       6.6132     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.1122      1.00000
      2      -2.5945      1.00000
      3      -0.7137      1.00000
      4       0.1157      1.00000
      5       0.1207      1.00000
      6       1.3425      1.00000
      7       1.6900      1.00000
      8       2.5294      1.03424
      9       3.7764     -0.00000
     10       4.3094     -0.00000
     11       5.5069     -0.00000
     12       6.6133     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1122      1.00000
      2      -2.5945      1.00000
      3      -0.7137      1.00000
      4       0.1157      1.00000
      5       0.1207      1.00000
      6       1.3425      1.00000
      7       1.6900      1.00000
      8       2.5294      1.03424
      9       3.7764     -0.00000
     10       4.3094     -0.00000
     11       5.5069     -0.00000
     12       6.6133     -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
115.606 -61.749  -0.000  -0.225  -0.000   0.000  -0.002   0.000
-61.749  32.983   0.000   0.111   0.000  -0.000   0.003  -0.000
 -0.000   0.000   2.128   0.000  -0.000  -0.329  -0.000   0.000
 -0.225   0.111   0.000   1.610   0.000  -0.000  -0.248  -0.000
 -0.000   0.000  -0.000   0.000   2.128   0.000  -0.000  -0.329
  0.000  -0.000  -0.329  -0.000   0.000   0.051   0.000  -0.000
 -0.002   0.003  -0.000  -0.248  -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
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -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     26.2373: real time     26.4206
    FORNL :  cpu time      0.3099: real time      0.3144
    FORCOR:  cpu time      1.8785: real time      1.8892
    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
 -----------------------------------------------------------------------------------------------
   -.991E-06 0.890E-05 0.159E+03   0.444E-13 0.311E-13 -.157E+03   0.925E-06 -.112E-04 -.101E+01
   0.198E-05 0.286E-06 0.549E+02   -.161E-12 -.100E-12 -.552E+02   -.201E-05 0.172E-05 0.178E+00
   -.913E-06 0.811E-06 -.536E+02   0.172E-12 0.104E-12 0.540E+02   0.384E-06 0.766E-06 -.441E+00
   -.499E-05 0.268E-04 -.160E+03   -.543E-13 -.296E-13 0.159E+03   0.522E-05 -.300E-04 0.129E+01
 -----------------------------------------------------------------------------------------------
   -.369E-05 0.394E-04 0.618E-02   0.721E-15 0.484E-14 -.284E-13   0.452E-05 -.388E-04 0.800E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000002      0.219837
      1.42873      0.82488      2.35223        -0.000000      0.000002     -0.058619
      2.85746      1.64976      4.57876        -0.000000      0.000002     -0.076262
      0.00000      0.00000      6.88221         0.000000     -0.000002     -0.084955
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.014455


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94592174 eV

  energy  without entropy=      -10.95596154  energy(sigma->0) =      -10.94926834
 
 d Force = 0.2407807E-02[ 0.221E-02, 0.261E-02]  d Energy = 0.2442588E-02-0.348E-04
 d Force =-0.1238406E+01[-0.124E+01,-0.124E+01]  d Ewald  =-0.1238406E+01 0.598E-06


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


    POTLOK:  cpu time      1.8833: real time      1.8942


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.795E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.1374
 eigenvalue spectrum of G is  9.1374


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


    WAVPRE:  cpu time      0.0054: real time      0.0640
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0210: real time      0.0211
    POTLOK:  cpu time      1.8824: real time      1.8941
    EDDIAG:  cpu time     35.4438: real time     35.7382
    CHARGE:  cpu time      0.0983: real time      0.0993
 writing wavefunctions
     LOOP+:  cpu time    593.3194: real time    598.9003


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


    POTLOK:  cpu time      0.6428: real time      0.6482
    SETDIJ:  cpu time      1.2417: real time      1.2474
    TRIAL :  cpu time     35.6341: real time     35.9459
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0988: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     37.6211: real time     37.9459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2368736E-01  (-0.1217416E-01)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0000376 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -535.42043044
  -exchange      EXHF   =        26.77531497
  -V(xc)+E(xc)   XCENC  =       -66.82003521
  PAW double counting   =     80192.53674473   -80111.78442753
  entropy T*S    EENTRO =         0.00968839
  eigenvalues    EBANDS =       -36.34787956
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92222784 eV

  energy without entropy =      -10.93191623  energy(sigma->0) =      -10.92545730
  exchange ACFDT corr.  =         0.00348172  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2408: real time      1.2460
    TRIAL :  cpu time     37.5704: real time     37.8923
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     39.5538: real time     39.8879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9639750E-02  (-0.9436822E-02)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part        0.0000177 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -536.46439797
  -exchange      EXHF   =        26.78310480
  -V(xc)+E(xc)   XCENC  =       -66.81748642
  PAW double counting   =     80170.68744575   -80089.93541542
  entropy T*S    EENTRO =         0.00965897
  eigenvalues    EBANDS =       -35.32357242
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93186759 eV

  energy without entropy =      -10.94152656  energy(sigma->0) =      -10.93508724
  exchange ACFDT corr.  =         0.00345597  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6480
    SETDIJ:  cpu time      1.2406: real time      1.2459
    TRIAL :  cpu time     37.6350: real time     37.9581
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0989: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     39.6185: real time     39.9537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7507766E-02  (-0.6299186E-02)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part        0.0000881 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -537.31930761
  -exchange      EXHF   =        26.79039784
  -V(xc)+E(xc)   XCENC  =       -66.81509940
  PAW double counting   =     80161.29305688   -80080.54128590
  entropy T*S    EENTRO =         0.00964054
  eigenvalues    EBANDS =       -34.48556183
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93937535 eV

  energy without entropy =      -10.94901589  energy(sigma->0) =      -10.94258887
  exchange ACFDT corr.  =         0.00343605  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2323: real time      1.2375
    TRIAL :  cpu time     37.6066: real time     37.9317
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0988: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     39.5824: real time     39.9195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4985943E-02  (-0.3572828E-02)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part        0.0001628 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -537.51957558
  -exchange      EXHF   =        26.79360825
  -V(xc)+E(xc)   XCENC  =       -66.81408872
  PAW double counting   =     80174.51760071   -80093.76581146
  entropy T*S    EENTRO =         0.00964029
  eigenvalues    EBANDS =       -34.29450072
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94436130 eV

  energy without entropy =      -10.95400158  energy(sigma->0) =      -10.94757473
  exchange ACFDT corr.  =         0.00342925  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2354: real time      1.2413
    TRIAL :  cpu time     37.5963: real time     37.9207
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0978: real time      0.0989
    --------------------------------------------
      LOOP:  cpu time     39.5746: real time     39.9115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2784648E-02  (-0.1917256E-02)
 number of electron      12.0000000 magnetization      -0.0000028
 augmentation part        0.0002317 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -537.27253065
  -exchange      EXHF   =        26.79328161
  -V(xc)+E(xc)   XCENC  =       -66.81425690
  PAW double counting   =     80207.44975428   -80126.69772955
  entropy T*S    EENTRO =         0.00965207
  eigenvalues    EBANDS =       -34.54407071
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94714595 eV

  energy without entropy =      -10.95679802  energy(sigma->0) =      -10.95036330
  exchange ACFDT corr.  =         0.00343614  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2382: real time      1.2433
    TRIAL :  cpu time     37.6247: real time     37.9478
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0989: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     39.6060: real time     39.9410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1450876E-02  (-0.9424050E-03)
 number of electron      12.0000000 magnetization      -0.0000030
 augmentation part        0.0002872 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -536.99038019
  -exchange      EXHF   =        26.79171070
  -V(xc)+E(xc)   XCENC  =       -66.81483448
  PAW double counting   =     80254.81334309   -80174.06122913
  entropy T*S    EENTRO =         0.00966461
  eigenvalues    EBANDS =       -34.82562458
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94859682 eV

  energy without entropy =      -10.95826143  energy(sigma->0) =      -10.95181836
  exchange ACFDT corr.  =         0.00344998  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2363: real time      1.2418
    TRIAL :  cpu time     37.5771: real time     37.9025
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0991: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     39.5575: real time     39.8951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7337976E-03  (-0.5837386E-03)
 number of electron      12.0000000 magnetization      -0.0000032
 augmentation part        0.0003302 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -536.89902020
  -exchange      EXHF   =        26.79064312
  -V(xc)+E(xc)   XCENC  =       -66.81523436
  PAW double counting   =     80309.16775252   -80228.41551784
  entropy T*S    EENTRO =         0.00967267
  eigenvalues    EBANDS =       -34.91638417
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94933062 eV

  energy without entropy =      -10.95900329  energy(sigma->0) =      -10.95255484
  exchange ACFDT corr.  =         0.00346322  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6494
    SETDIJ:  cpu time      1.2419: real time      1.2473
    TRIAL :  cpu time     37.5282: real time     37.8534
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0988: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     39.5140: real time     39.8517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4688285E-03  (-0.3399417E-03)
 number of electron      12.0000000 magnetization      -0.0000034
 augmentation part        0.0003633 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -536.95461684
  -exchange      EXHF   =        26.79043578
  -V(xc)+E(xc)   XCENC  =       -66.81533874
  PAW double counting   =     80367.25994086   -80286.50773935
  entropy T*S    EENTRO =         0.00967731
  eigenvalues    EBANDS =       -34.86091953
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94979945 eV

  energy without entropy =      -10.95947676  energy(sigma->0) =      -10.95302522
  exchange ACFDT corr.  =         0.00347301  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2422: real time      1.2475
    TRIAL :  cpu time     37.5523: real time     37.8731
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0989: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     39.5388: real time     39.8717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2713981E-03  (-0.2007345E-03)
 number of electron      12.0000000 magnetization      -0.0000035
 augmentation part        0.0003910 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -537.02759933
  -exchange      EXHF   =        26.79069991
  -V(xc)+E(xc)   XCENC  =       -66.81527788
  PAW double counting   =     80424.96218795   -80344.21002263
  entropy T*S    EENTRO =         0.00968024
  eigenvalues    EBANDS =       -34.78850187
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95007085 eV

  energy without entropy =      -10.95975109  energy(sigma->0) =      -10.95329759
  exchange ACFDT corr.  =         0.00348035  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2402: real time      1.2456
    TRIAL :  cpu time     37.6497: real time     37.9748
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     39.6325: real time     39.9696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1660557E-03  (-0.1176803E-03)
 number of electron      12.0000000 magnetization      -0.0000036
 augmentation part        0.0004152 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -537.05018294
  -exchange      EXHF   =        26.79098938
  -V(xc)+E(xc)   XCENC  =       -66.81520119
  PAW double counting   =     80480.44851635   -80399.69642258
  entropy T*S    EENTRO =         0.00968238
  eigenvalues    EBANDS =       -34.76638185
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95023690 eV

  energy without entropy =      -10.95991928  energy(sigma->0) =      -10.95346436
  exchange ACFDT corr.  =         0.00348628  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6485
    SETDIJ:  cpu time      1.2388: real time      1.2446
    TRIAL :  cpu time     37.4669: real time     37.7926
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     39.4492: real time     39.7873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9363354E-04  (-0.5890352E-04)
 number of electron      12.0000000 magnetization      -0.0000036
 augmentation part        0.0004366 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -537.03279219
  -exchange      EXHF   =        26.79113792
  -V(xc)+E(xc)   XCENC  =       -66.81516704
  PAW double counting   =     80531.52430269   -80450.77230666
  entropy T*S    EENTRO =         0.00968401
  eigenvalues    EBANDS =       -34.78395332
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95033054 eV

  energy without entropy =      -10.96001455  energy(sigma->0) =      -10.95355854
  exchange ACFDT corr.  =         0.00349118  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6491
    SETDIJ:  cpu time      1.2420: real time      1.2476
    TRIAL :  cpu time     37.4823: real time     37.8066
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0988: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     39.4683: real time     39.8049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4697204E-04  (-0.3092201E-04)
 number of electron      12.0000000 magnetization      -0.0000035
 augmentation part        0.0004553 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -537.01215705
  -exchange      EXHF   =        26.79118917
  -V(xc)+E(xc)   XCENC  =       -66.81515692
  PAW double counting   =     80577.10286159   -80496.35088294
  entropy T*S    EENTRO =         0.00968516
  eigenvalues    EBANDS =       -34.80468106
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95037751 eV

  energy without entropy =      -10.96006267  energy(sigma->0) =      -10.95360589
  exchange ACFDT corr.  =         0.00349509  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6482
    SETDIJ:  cpu time      1.2419: real time      1.2476
    TRIAL :  cpu time     37.4714: real time     37.7949
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     39.4561: real time     39.7919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2476906E-04  (-0.1736698E-04)
 number of electron      12.0000000 magnetization      -0.0000034
 augmentation part        0.0004709 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -537.00868502
  -exchange      EXHF   =        26.79120911
  -V(xc)+E(xc)   XCENC  =       -66.81515531
  PAW double counting   =     80616.77097355   -80536.01902541
  entropy T*S    EENTRO =         0.00968590
  eigenvalues    EBANDS =       -34.80817005
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95040228 eV

  energy without entropy =      -10.96008818  energy(sigma->0) =      -10.95363091
  exchange ACFDT corr.  =         0.00349797  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2426: real time      1.2481
    TRIAL :  cpu time     37.6282: real time     37.9538
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0978: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     39.6130: real time     39.9516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433743E-04  (-0.1072462E-04)
 number of electron      12.0000000 magnetization      -0.0000032
 augmentation part        0.0004837 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -537.01781959
  -exchange      EXHF   =        26.79121066
  -V(xc)+E(xc)   XCENC  =       -66.81515767
  PAW double counting   =     80650.45889991   -80569.70695930
  entropy T*S    EENTRO =         0.00968644
  eigenvalues    EBANDS =       -34.79904222
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95041661 eV

  energy without entropy =      -10.96010306  energy(sigma->0) =      -10.95364543
  exchange ACFDT corr.  =         0.00350000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6423: real time      0.6480
    SETDIJ:  cpu time      1.2417: real time      1.2470
    TRIAL :  cpu time     37.6173: real time     37.9409
    CORREC:  cpu time      0.0011: real time      0.0012
    EDDIAG:  cpu time     37.3000: real time     37.6102
    CHARGE:  cpu time      0.0988: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     76.9017: real time     77.5477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8809948E-05  (-0.6456489E-05)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part        0.0004938 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       305.21933254
  -Hartree energ DENC   =      -537.02615314
  -exchange      EXHF   =        26.79117189
  -V(xc)+E(xc)   XCENC  =       -66.81516568
  PAW double counting   =     80678.75853946   -80598.00660547
  entropy T*S    EENTRO =         0.00968692
  eigenvalues    EBANDS =       -34.79068768
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95042542 eV

  energy without entropy =      -10.96011235  energy(sigma->0) =      -10.95365440
  exchange ACFDT corr.  =         0.00350159  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0789


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3882       2 -70.2567       3 -70.2508       4 -70.3828
 
 
 
 E-fermi :   2.8141     XC(G=0):  -4.7461     alpha+bet : -8.1680

 Fermi energy:         2.8141296290

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4767      1.00000
      2      -9.9799      1.00000
      3      -7.9974      1.00000
      4      -4.9901      1.00000
      5      -1.7949      1.00000
      6       2.4690      1.01728
      7       4.5694     -0.00000
      8       6.5688     -0.00000
      9       6.7757     -0.00000
     10      10.7724      0.00000
     11      11.0079      0.00000
     12      15.4027      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8670      1.00000
      2      -9.3677      1.00000
      3      -7.3838      1.00000
      4      -4.3659      1.00000
      5      -1.1936      1.00000
      6       3.0175     -0.02642
      7       5.0774     -0.00000
      8       7.0551     -0.00000
      9       7.2503     -0.00000
     10       9.9099      0.00000
     11      10.9683      0.00000
     12      11.2616      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8670      1.00000
      2      -9.3677      1.00000
      3      -7.3838      1.00000
      4      -4.3659      1.00000
      5      -1.1936      1.00000
      6       3.0175     -0.02642
      7       5.0774     -0.00000
      8       7.0551     -0.00000
      9       7.2503     -0.00000
     10       9.9099      0.00000
     11      10.9683      0.00000
     12      11.2616      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8670      1.00000
      2      -9.3677      1.00000
      3      -7.3838      1.00000
      4      -4.3659      1.00000
      5      -1.1936      1.00000
      6       3.0175     -0.02642
      7       5.0774     -0.00000
      8       7.0551     -0.00000
      9       7.2503     -0.00000
     10       9.9099      0.00000
     11      10.9683      0.00000
     12      11.2617      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0364      1.00000
      2      -7.5272      1.00000
      3      -5.5389      1.00000
      4      -2.4977      1.00000
      5       0.5794      1.00000
      6       3.5797     -0.00000
      7       4.7766     -0.00000
      8       5.4883     -0.00000
      9       6.6008     -0.00000
     10       7.1443     -0.00000
     11       8.5870      0.00000
     12       8.8742      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0364      1.00000
      2      -7.5272      1.00000
      3      -5.5389      1.00000
      4      -2.4977      1.00000
      5       0.5794      1.00000
      6       3.5797     -0.00000
      7       4.7766     -0.00000
      8       5.4883     -0.00000
      9       6.6008     -0.00000
     10       7.1443     -0.00000
     11       8.5870      0.00000
     12       8.8742      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0364      1.00000
      2      -7.5272      1.00000
      3      -5.5389      1.00000
      4      -2.4977      1.00000
      5       0.5794      1.00000
      6       3.5797     -0.00000
      7       4.7766     -0.00000
      8       5.4883     -0.00000
      9       6.6008     -0.00000
     10       7.1443     -0.00000
     11       8.5870      0.00000
     12       8.8742      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9744      1.00000
      2      -4.4497      1.00000
      3      -2.5001      1.00000
      4      -1.7057      1.00000
      5      -0.2912      1.00000
      6       0.8367      1.00000
      7       2.0690      1.00000
      8       3.7301     -0.00000
      9       4.9089     -0.00000
     10       7.3236     -0.00000
     11       7.6490     -0.00000
     12       9.7258      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9744      1.00000
      2      -4.4497      1.00000
      3      -2.5001      1.00000
      4      -1.7057      1.00000
      5      -0.2912      1.00000
      6       0.8367      1.00000
      7       2.0690      1.00000
      8       3.7301     -0.00000
      9       4.9089     -0.00000
     10       7.3236     -0.00000
     11       7.6490     -0.00000
     12       9.7262      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9744      1.00000
      2      -4.4497      1.00000
      3      -2.5001      1.00000
      4      -1.7057      1.00000
      5      -0.2912      1.00000
      6       0.8367      1.00000
      7       2.0690      1.00000
      8       3.7301     -0.00000
      9       4.9089     -0.00000
     10       7.3236     -0.00000
     11       7.6490     -0.00000
     12       9.7263      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6471      1.00000
      2      -8.1418      1.00000
      3      -6.1543      1.00000
      4      -3.1189      1.00000
      5       0.0011      1.00000
      6       4.0147     -0.00000
      7       5.9890     -0.00000
      8       7.1342     -0.00000
      9       7.1487     -0.00000
     10       8.3167      0.00000
     11       8.3943      0.00000
     12       8.5978      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.6471      1.00000
      2      -8.1418      1.00000
      3      -6.1543      1.00000
      4      -3.1189      1.00000
      5       0.0011      1.00000
      6       4.0147     -0.00000
      7       5.9890     -0.00000
      8       7.1342     -0.00000
      9       7.1487     -0.00000
     10       8.3167      0.00000
     11       8.3943      0.00000
     12       8.5978      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6471      1.00000
      2      -8.1418      1.00000
      3      -6.1543      1.00000
      4      -3.1189      1.00000
      5       0.0011      1.00000
      6       4.0147     -0.00000
      7       5.9890     -0.00000
      8       7.1342     -0.00000
      9       7.1487     -0.00000
     10       8.3167      0.00000
     11       8.3943      0.00000
     12       8.5978      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2024      1.00000
      2      -5.6833      1.00000
      3      -3.6953      1.00000
      4      -0.6974      1.00000
      5       1.2583      1.00000
      6       2.3494      1.00242
      7       3.2027     -0.00970
      8       4.8241     -0.00000
      9       5.2492     -0.00000
     10       6.4318     -0.00000
     11       7.0084     -0.00000
     12       7.9174     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2024      1.00000
      2      -5.6833      1.00000
      3      -3.6953      1.00000
      4      -0.6974      1.00000
      5       1.2583      1.00000
      6       2.3494      1.00242
      7       3.2027     -0.00970
      8       4.8241     -0.00000
      9       5.2492     -0.00000
     10       6.4318     -0.00000
     11       7.0084     -0.00000
     12       7.9174     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2024      1.00000
      2      -5.6833      1.00000
      3      -3.6953      1.00000
      4      -0.6974      1.00000
      5       1.2583      1.00000
      6       2.3494      1.00242
      7       3.2027     -0.00970
      8       4.8241     -0.00000
      9       5.2492     -0.00000
     10       6.4318     -0.00000
     11       7.0084     -0.00000
     12       7.9174     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2024      1.00000
      2      -5.6833      1.00000
      3      -3.6953      1.00000
      4      -0.6974      1.00000
      5       1.2583      1.00000
      6       2.3494      1.00242
      7       3.2027     -0.00970
      8       4.8241     -0.00000
      9       5.2492     -0.00000
     10       6.4318     -0.00000
     11       7.0084     -0.00000
     12       7.9174     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2024      1.00000
      2      -5.6833      1.00000
      3      -3.6953      1.00000
      4      -0.6974      1.00000
      5       1.2583      1.00000
      6       2.3494      1.00242
      7       3.2027     -0.00970
      8       4.8241     -0.00000
      9       5.2492     -0.00000
     10       6.4318     -0.00000
     11       7.0084     -0.00000
     12       7.9174     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2024      1.00000
      2      -5.6833      1.00000
      3      -3.6953      1.00000
      4      -0.6974      1.00000
      5       1.2583      1.00000
      6       2.3494      1.00242
      7       3.2027     -0.00970
      8       4.8241     -0.00000
      9       5.2492     -0.00000
     10       6.4318     -0.00000
     11       7.0084     -0.00000
     12       7.9174     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.5354      1.00000
      2      -3.5114      1.00000
      3      -2.0493      1.00000
      4      -2.0182      1.00000
      5      -0.3826      1.00000
      6       0.4976      1.00000
      7       2.9737      0.01100
      8       3.2681     -0.00311
      9       4.8384     -0.00000
     10       5.9638     -0.00000
     11       5.9740     -0.00000
     12       6.7768     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5354      1.00000
      2      -3.5114      1.00000
      3      -2.0493      1.00000
      4      -2.0182      1.00000
      5      -0.3826      1.00000
      6       0.4976      1.00000
      7       2.9737      0.01100
      8       3.2681     -0.00311
      9       4.8384     -0.00000
     10       5.9638     -0.00000
     11       5.9740     -0.00000
     12       6.7768     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5354      1.00000
      2      -3.5114      1.00000
      3      -2.0493      1.00000
      4      -2.0181      1.00000
      5      -0.3826      1.00000
      6       0.4975      1.00000
      7       2.9737      0.01103
      8       3.2682     -0.00311
      9       4.8384     -0.00000
     10       5.9638     -0.00000
     11       5.9740     -0.00000
     12       6.7768     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1380      1.00000
      2      -2.6257      1.00000
      3      -0.7211      1.00000
      4       0.0921      1.00000
      5       0.0944      1.00000
      6       1.3153      1.00000
      7       1.6635      1.00000
      8       2.5265      1.03018
      9       3.7775     -0.00000
     10       4.3091     -0.00000
     11       5.5123     -0.00000
     12       6.6291     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.1380      1.00000
      2      -2.6257      1.00000
      3      -0.7211      1.00000
      4       0.0921      1.00000
      5       0.0944      1.00000
      6       1.3153      1.00000
      7       1.6634      1.00000
      8       2.5265      1.03018
      9       3.7775     -0.00000
     10       4.3091     -0.00000
     11       5.5123     -0.00000
     12       6.6239     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1380      1.00000
      2      -2.6257      1.00000
      3      -0.7211      1.00000
      4       0.0921      1.00000
      5       0.0944      1.00000
      6       1.3153      1.00000
      7       1.6634      1.00000
      8       2.5265      1.03018
      9       3.7775     -0.00000
     10       4.3091     -0.00000
     11       5.5123     -0.00000
     12       6.6239     -0.00000
 Fermi energy:         2.8141296290

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4767      1.00000
      2      -9.9799      1.00000
      3      -7.9974      1.00000
      4      -4.9901      1.00000
      5      -1.7949      1.00000
      6       2.4690      1.01728
      7       4.5694     -0.00000
      8       6.5688     -0.00000
      9       6.7757     -0.00000
     10      10.7724      0.00000
     11      11.0079      0.00000
     12      15.4084      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8670      1.00000
      2      -9.3677      1.00000
      3      -7.3838      1.00000
      4      -4.3659      1.00000
      5      -1.1936      1.00000
      6       3.0175     -0.02642
      7       5.0774     -0.00000
      8       7.0551     -0.00000
      9       7.2503     -0.00000
     10       9.9099      0.00000
     11      10.9683      0.00000
     12      11.2616      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8670      1.00000
      2      -9.3677      1.00000
      3      -7.3838      1.00000
      4      -4.3659      1.00000
      5      -1.1936      1.00000
      6       3.0175     -0.02642
      7       5.0774     -0.00000
      8       7.0551     -0.00000
      9       7.2503     -0.00000
     10       9.9099      0.00000
     11      10.9683      0.00000
     12      11.2617      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8670      1.00000
      2      -9.3677      1.00000
      3      -7.3838      1.00000
      4      -4.3659      1.00000
      5      -1.1936      1.00000
      6       3.0175     -0.02642
      7       5.0774     -0.00000
      8       7.0551     -0.00000
      9       7.2503     -0.00000
     10       9.9099      0.00000
     11      10.9683      0.00000
     12      11.2616      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0364      1.00000
      2      -7.5272      1.00000
      3      -5.5389      1.00000
      4      -2.4977      1.00000
      5       0.5794      1.00000
      6       3.5797     -0.00000
      7       4.7766     -0.00000
      8       5.4883     -0.00000
      9       6.6008     -0.00000
     10       7.1443     -0.00000
     11       8.5870      0.00000
     12       8.8742      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0364      1.00000
      2      -7.5272      1.00000
      3      -5.5389      1.00000
      4      -2.4977      1.00000
      5       0.5794      1.00000
      6       3.5797     -0.00000
      7       4.7766     -0.00000
      8       5.4883     -0.00000
      9       6.6008     -0.00000
     10       7.1443     -0.00000
     11       8.5870      0.00000
     12       8.8742      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0364      1.00000
      2      -7.5272      1.00000
      3      -5.5389      1.00000
      4      -2.4977      1.00000
      5       0.5794      1.00000
      6       3.5797     -0.00000
      7       4.7766     -0.00000
      8       5.4883     -0.00000
      9       6.6008     -0.00000
     10       7.1443     -0.00000
     11       8.5870      0.00000
     12       8.8742      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9744      1.00000
      2      -4.4497      1.00000
      3      -2.5001      1.00000
      4      -1.7057      1.00000
      5      -0.2912      1.00000
      6       0.8367      1.00000
      7       2.0690      1.00000
      8       3.7301     -0.00000
      9       4.9089     -0.00000
     10       7.3236     -0.00000
     11       7.6490     -0.00000
     12       9.7127      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9744      1.00000
      2      -4.4497      1.00000
      3      -2.5001      1.00000
      4      -1.7057      1.00000
      5      -0.2912      1.00000
      6       0.8367      1.00000
      7       2.0690      1.00000
      8       3.7301     -0.00000
      9       4.9089     -0.00000
     10       7.3236     -0.00000
     11       7.6490     -0.00000
     12       9.7229      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9744      1.00000
      2      -4.4497      1.00000
      3      -2.5001      1.00000
      4      -1.7057      1.00000
      5      -0.2912      1.00000
      6       0.8367      1.00000
      7       2.0690      1.00000
      8       3.7301     -0.00000
      9       4.9089     -0.00000
     10       7.3236     -0.00000
     11       7.6490     -0.00000
     12       9.7154      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6471      1.00000
      2      -8.1418      1.00000
      3      -6.1543      1.00000
      4      -3.1189      1.00000
      5       0.0011      1.00000
      6       4.0147     -0.00000
      7       5.9890     -0.00000
      8       7.1344     -0.00000
      9       7.1487     -0.00000
     10       8.3167      0.00000
     11       8.3944      0.00000
     12       8.5940      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.6471      1.00000
      2      -8.1418      1.00000
      3      -6.1543      1.00000
      4      -3.1189      1.00000
      5       0.0011      1.00000
      6       4.0147     -0.00000
      7       5.9890     -0.00000
      8       7.1343     -0.00000
      9       7.1487     -0.00000
     10       8.3166      0.00000
     11       8.3942      0.00000
     12       8.5966      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6471      1.00000
      2      -8.1418      1.00000
      3      -6.1543      1.00000
      4      -3.1189      1.00000
      5       0.0011      1.00000
      6       4.0147     -0.00000
      7       5.9890     -0.00000
      8       7.1344     -0.00000
      9       7.1487     -0.00000
     10       8.3171      0.00000
     11       8.3945      0.00000
     12       8.5948      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2024      1.00000
      2      -5.6833      1.00000
      3      -3.6953      1.00000
      4      -0.6974      1.00000
      5       1.2583      1.00000
      6       2.3494      1.00242
      7       3.2027     -0.00970
      8       4.8241     -0.00000
      9       5.2492     -0.00000
     10       6.4318     -0.00000
     11       7.0084     -0.00000
     12       7.9174     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2024      1.00000
      2      -5.6833      1.00000
      3      -3.6953      1.00000
      4      -0.6974      1.00000
      5       1.2583      1.00000
      6       2.3494      1.00242
      7       3.2027     -0.00970
      8       4.8241     -0.00000
      9       5.2492     -0.00000
     10       6.4318     -0.00000
     11       7.0084     -0.00000
     12       7.9174     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2024      1.00000
      2      -5.6833      1.00000
      3      -3.6953      1.00000
      4      -0.6974      1.00000
      5       1.2583      1.00000
      6       2.3494      1.00242
      7       3.2027     -0.00970
      8       4.8241     -0.00000
      9       5.2492     -0.00000
     10       6.4318     -0.00000
     11       7.0084     -0.00000
     12       7.9174     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2024      1.00000
      2      -5.6833      1.00000
      3      -3.6953      1.00000
      4      -0.6974      1.00000
      5       1.2583      1.00000
      6       2.3494      1.00242
      7       3.2027     -0.00970
      8       4.8241     -0.00000
      9       5.2492     -0.00000
     10       6.4318     -0.00000
     11       7.0084     -0.00000
     12       7.9174     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2024      1.00000
      2      -5.6833      1.00000
      3      -3.6953      1.00000
      4      -0.6974      1.00000
      5       1.2583      1.00000
      6       2.3494      1.00242
      7       3.2027     -0.00970
      8       4.8241     -0.00000
      9       5.2492     -0.00000
     10       6.4318     -0.00000
     11       7.0084     -0.00000
     12       7.9174     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2024      1.00000
      2      -5.6833      1.00000
      3      -3.6953      1.00000
      4      -0.6974      1.00000
      5       1.2583      1.00000
      6       2.3494      1.00242
      7       3.2027     -0.00970
      8       4.8241     -0.00000
      9       5.2492     -0.00000
     10       6.4318     -0.00000
     11       7.0084     -0.00000
     12       7.9174     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.5354      1.00000
      2      -3.5114      1.00000
      3      -2.0493      1.00000
      4      -2.0181      1.00000
      5      -0.3826      1.00000
      6       0.4975      1.00000
      7       2.9737      0.01104
      8       3.2681     -0.00311
      9       4.8384     -0.00000
     10       5.9638     -0.00000
     11       5.9740     -0.00000
     12       6.7768     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5354      1.00000
      2      -3.5114      1.00000
      3      -2.0493      1.00000
      4      -2.0181      1.00000
      5      -0.3826      1.00000
      6       0.4975      1.00000
      7       2.9737      0.01104
      8       3.2681     -0.00311
      9       4.8384     -0.00000
     10       5.9638     -0.00000
     11       5.9740     -0.00000
     12       6.7768     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5354      1.00000
      2      -3.5114      1.00000
      3      -2.0493      1.00000
      4      -2.0182      1.00000
      5      -0.3826      1.00000
      6       0.4976      1.00000
      7       2.9737      0.01103
      8       3.2681     -0.00311
      9       4.8384     -0.00000
     10       5.9638     -0.00000
     11       5.9740     -0.00000
     12       6.7768     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1380      1.00000
      2      -2.6257      1.00000
      3      -0.7211      1.00000
      4       0.0921      1.00000
      5       0.0944      1.00000
      6       1.3153      1.00000
      7       1.6635      1.00000
      8       2.5265      1.03018
      9       3.7775     -0.00000
     10       4.3091     -0.00000
     11       5.5123     -0.00000
     12       6.6239     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.1380      1.00000
      2      -2.6257      1.00000
      3      -0.7211      1.00000
      4       0.0921      1.00000
      5       0.0944      1.00000
      6       1.3153      1.00000
      7       1.6635      1.00000
      8       2.5265      1.03019
      9       3.7775     -0.00000
     10       4.3091     -0.00000
     11       5.5123     -0.00000
     12       6.6239     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1380      1.00000
      2      -2.6257      1.00000
      3      -0.7211      1.00000
      4       0.0921      1.00000
      5       0.0944      1.00000
      6       1.3153      1.00000
      7       1.6635      1.00000
      8       2.5265      1.03019
      9       3.7775     -0.00000
     10       4.3091     -0.00000
     11       5.5123     -0.00000
     12       6.6239     -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  -0.004  -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  13.798  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.798  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
115.595 -61.746  -0.000  -0.173  -0.000   0.000  -0.011   0.000
-61.746  32.982   0.000   0.083   0.000  -0.000   0.008  -0.000
 -0.000   0.000   2.132   0.000  -0.000  -0.330  -0.000   0.000
 -0.173   0.083   0.000   1.643   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.132   0.000  -0.000  -0.330
  0.000  -0.000  -0.330  -0.000   0.000   0.051   0.000  -0.000
 -0.011   0.008  -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
 -0.001   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      0.0015: real time      0.0015
    FORHF :  cpu time     27.6300: real time     27.8252
    FORNL :  cpu time      0.3080: real time      0.3127
    FORCOR:  cpu time      1.8761: real time      1.8870
    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
 -----------------------------------------------------------------------------------------------
   -.111E-05 0.261E-06 0.160E+03   0.493E-13 0.299E-13 -.158E+03   0.102E-05 -.106E-05 -.115E+01
   0.457E-05 -.140E-05 0.546E+02   -.168E-12 -.955E-13 -.549E+02   -.492E-05 0.165E-05 0.292E+00
   -.285E-05 0.418E-05 -.541E+02   0.168E-12 0.102E-12 0.544E+02   0.248E-05 -.453E-05 -.383E+00
   -.627E-05 0.265E-04 -.160E+03   -.482E-13 -.320E-13 0.159E+03   0.653E-05 -.284E-04 0.126E+01
 -----------------------------------------------------------------------------------------------
   -.487E-05 0.317E-04 -.136E-01   0.721E-15 0.484E-14 0.284E-13   0.512E-05 -.323E-04 0.222E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.145001
      1.42873      0.82488      2.32732        -0.000001      0.000000     -0.003216
      2.85746      1.64976      4.55129         0.000001      0.000001     -0.050250
      0.00000      0.00000      6.86027         0.000000     -0.000001     -0.091535
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.009328


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.95042542 eV

  energy  without entropy=      -10.96011235  energy(sigma->0) =      -10.95365440
 
 d Force = 0.4444510E-02[ 0.347E-02, 0.542E-02]  d Energy = 0.4503681E-02-0.592E-04
 d Force =-0.3601872E+01[-0.361E+01,-0.359E+01]  d Ewald  =-0.3601879E+01 0.701E-05


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


    POTLOK:  cpu time      1.8813: real time      1.8922


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.527E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.6696
 eigenvalue spectrum of G is 10.6696


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


    WAVPRE:  cpu time      0.0053: real time      0.0985
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0211: real time      0.0212
    POTLOK:  cpu time      1.8824: real time      1.8941
    EDDIAG:  cpu time     37.2733: real time     37.5773
    CHARGE:  cpu time      0.0983: real time      0.0994
 writing wavefunctions
     LOOP+:  cpu time    699.9234: real time    706.1867


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


    POTLOK:  cpu time      0.6423: real time      0.6486
    SETDIJ:  cpu time      1.2363: real time      1.2419
    TRIAL :  cpu time     37.4741: real time     37.7967
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     39.4552: real time     39.7916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2046164E-02  (-0.1793924E-02)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part        0.0004932 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       306.91787696
  -Hartree energ DENC   =      -537.91903253
  -exchange      EXHF   =        26.79735265
  -V(xc)+E(xc)   XCENC  =       -66.81336729
  PAW double counting   =     80685.60082945   -80604.84965016
  entropy T*S    EENTRO =         0.00957015
  eigenvalues    EBANDS =       -35.60139032
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94837045 eV

  energy without entropy =      -10.95794060  energy(sigma->0) =      -10.95156050
  exchange ACFDT corr.  =         0.00343928  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6432: real time      0.6486
    SETDIJ:  cpu time      1.2389: real time      1.2442
    TRIAL :  cpu time     37.4661: real time     37.7871
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0988: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     39.4487: real time     39.7815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286275E-02  (-0.1024885E-02)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part        0.0005010 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       306.91787696
  -Hartree energ DENC   =      -538.40204703
  -exchange      EXHF   =        26.80089914
  -V(xc)+E(xc)   XCENC  =       -66.81221261
  PAW double counting   =     80691.87324058   -80611.12220686
  entropy T*S    EENTRO =         0.00956369
  eigenvalues    EBANDS =       -35.12421022
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94965672 eV

  energy without entropy =      -10.95922042  energy(sigma->0) =      -10.95284462
  exchange ACFDT corr.  =         0.00343453  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6480
    SETDIJ:  cpu time      1.2390: real time      1.2443
    TRIAL :  cpu time     37.5517: real time     37.8699
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     39.5335: real time     39.8637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7553502E-03  (-0.6790675E-03)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part        0.0005156 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       306.91787696
  -Hartree energ DENC   =      -538.79350301
  -exchange      EXHF   =        26.80419860
  -V(xc)+E(xc)   XCENC  =       -66.81113833
  PAW double counting   =     80703.12000266   -80622.36909009
  entropy T*S    EENTRO =         0.00955937
  eigenvalues    EBANDS =       -34.73775570
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95041207 eV

  energy without entropy =      -10.95997144  energy(sigma->0) =      -10.95359853
  exchange ACFDT corr.  =         0.00343226  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6451: real time      0.6507
    SETDIJ:  cpu time      1.2382: real time      1.2435
    TRIAL :  cpu time     37.4897: real time     37.8108
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0991: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     39.4738: real time     39.8069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5214504E-03  (-0.3934886E-03)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part        0.0005329 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       306.91787696
  -Hartree energ DENC   =      -538.88075147
  -exchange      EXHF   =        26.80564863
  -V(xc)+E(xc)   XCENC  =       -66.81068451
  PAW double counting   =     80715.51208636   -80634.76119157
  entropy T*S    EENTRO =         0.00955846
  eigenvalues    EBANDS =       -34.65291046
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95093353 eV

  energy without entropy =      -10.96049198  energy(sigma->0) =      -10.95411968
  exchange ACFDT corr.  =         0.00343265  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6496
    SETDIJ:  cpu time      1.2405: real time      1.2459
    TRIAL :  cpu time     37.6002: real time     37.9215
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0988: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     39.5853: real time     39.9186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3044618E-03  (-0.2321371E-03)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part        0.0005482 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       306.91787696
  -Hartree energ DENC   =      -538.76301491
  -exchange      EXHF   =        26.80554993
  -V(xc)+E(xc)   XCENC  =       -66.81075026
  PAW double counting   =     80726.63794948   -80645.88697874
  entropy T*S    EENTRO =         0.00956048
  eigenvalues    EBANDS =       -34.77086206
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95123799 eV

  energy without entropy =      -10.96079847  energy(sigma->0) =      -10.95442481
  exchange ACFDT corr.  =         0.00343513  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2407: real time      1.2461
    TRIAL :  cpu time     37.5375: real time     37.8569
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     39.5212: real time     39.8526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1739355E-03  (-0.1137604E-03)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part        0.0005591 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       306.91787696
  -Hartree energ DENC   =      -538.63307645
  -exchange      EXHF   =        26.80496751
  -V(xc)+E(xc)   XCENC  =       -66.81096971
  PAW double counting   =     80736.03199479   -80655.28094742
  entropy T*S    EENTRO =         0.00956382
  eigenvalues    EBANDS =       -34.90025124
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95141192 eV

  energy without entropy =      -10.96097574  energy(sigma->0) =      -10.95459986
  exchange ACFDT corr.  =         0.00343878  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6484
    SETDIJ:  cpu time      1.2419: real time      1.2471
    TRIAL :  cpu time     37.5375: real time     37.8583
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0988: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     39.5226: real time     39.8553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8956698E-04  (-0.8067910E-04)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part        0.0005668 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       306.91787696
  -Hartree energ DENC   =      -538.59418915
  -exchange      EXHF   =        26.80462690
  -V(xc)+E(xc)   XCENC  =       -66.81109550
  PAW double counting   =     80744.15163356   -80663.40047213
  entropy T*S    EENTRO =         0.00956702
  eigenvalues    EBANDS =       -34.93887910
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95150149 eV

  energy without entropy =      -10.96106851  energy(sigma->0) =      -10.95469050
  exchange ACFDT corr.  =         0.00344270  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6494
    SETDIJ:  cpu time      1.2411: real time      1.2464
    TRIAL :  cpu time     37.5257: real time     37.8460
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0990: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     39.5114: real time     39.8437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6661112E-04  (-0.4939679E-04)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part        0.0005731 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       306.91787696
  -Hartree energ DENC   =      -538.62422255
  -exchange      EXHF   =        26.80460102
  -V(xc)+E(xc)   XCENC  =       -66.81110964
  PAW double counting   =     80752.22190539   -80671.47073868
  entropy T*S    EENTRO =         0.00956943
  eigenvalues    EBANDS =       -34.90888078
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95156810 eV

  energy without entropy =      -10.96113753  energy(sigma->0) =      -10.95475791
  exchange ACFDT corr.  =         0.00344629  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2408: real time      1.2460
    TRIAL :  cpu time     37.4112: real time     37.7323
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0979: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     39.3951: real time     39.7282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3934996E-04  (-0.3015086E-04)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part        0.0005785 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       306.91787696
  -Hartree energ DENC   =      -538.66110395
  -exchange      EXHF   =        26.80469706
  -V(xc)+E(xc)   XCENC  =       -66.81108067
  PAW double counting   =     80760.37988691   -80679.62874927
  entropy T*S    EENTRO =         0.00957094
  eigenvalues    EBANDS =       -34.87213706
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95160745 eV

  energy without entropy =      -10.96117839  energy(sigma->0) =      -10.95479776
  exchange ACFDT corr.  =         0.00344932  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6495
    SETDIJ:  cpu time      1.2367: real time      1.2420
    TRIAL :  cpu time     37.4960: real time     37.8141
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0980: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     39.4770: real time     39.8071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2630030E-04  (-0.2178999E-04)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part        0.0005841 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       306.91787696
  -Hartree energ DENC   =      -538.67159387
  -exchange      EXHF   =        26.80476402
  -V(xc)+E(xc)   XCENC  =       -66.81106224
  PAW double counting   =     80768.33480138   -80687.58366259
  entropy T*S    EENTRO =         0.00957182
  eigenvalues    EBANDS =       -34.86176150
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95163375 eV

  energy without entropy =      -10.96120557  energy(sigma->0) =      -10.95482436
  exchange ACFDT corr.  =         0.00345174  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2389: real time      1.2443
    TRIAL :  cpu time     37.5487: real time     37.8701
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     39.5320: real time     39.8654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1845667E-04  (-0.1327323E-04)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part        0.0005896 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       306.91787696
  -Hartree energ DENC   =      -538.66049179
  -exchange      EXHF   =        26.80477356
  -V(xc)+E(xc)   XCENC  =       -66.81106342
  PAW double counting   =     80776.93958279   -80696.18850614
  entropy T*S    EENTRO =         0.00957238
  eigenvalues    EBANDS =       -34.87282913
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95165221 eV

  energy without entropy =      -10.96122458  energy(sigma->0) =      -10.95484300
  exchange ACFDT corr.  =         0.00345363  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6480
    SETDIJ:  cpu time      1.2397: real time      1.2451
    TRIAL :  cpu time     37.4643: real time     37.7866
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0989: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     39.4469: real time     39.7813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128638E-04  (-0.8086994E-05)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part        0.0005946 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       306.91787696
  -Hartree energ DENC   =      -538.64722111
  -exchange      EXHF   =        26.80477224
  -V(xc)+E(xc)   XCENC  =       -66.81106751
  PAW double counting   =     80785.57849778   -80704.82744469
  entropy T*S    EENTRO =         0.00957273
  eigenvalues    EBANDS =       -34.88608270
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95166349 eV

  energy without entropy =      -10.96123623  energy(sigma->0) =      -10.95485441
  exchange ACFDT corr.  =         0.00345511  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6424: real time      0.6481
    SETDIJ:  cpu time      1.2386: real time      1.2440
    TRIAL :  cpu time     37.5040: real time     37.8240
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     37.2715: real time     37.5751
    CHARGE:  cpu time      0.0983: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     76.7567: real time     77.3925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6857139E-05  (-0.4972111E-05)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part        0.0005991 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       306.91787696
  -Hartree energ DENC   =      -538.64367420
  -exchange      EXHF   =        26.80483504
  -V(xc)+E(xc)   XCENC  =       -66.81106116
  PAW double counting   =     80793.87843540   -80713.12740622
  entropy T*S    EENTRO =         0.00957295
  eigenvalues    EBANDS =       -34.88964363
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95167035 eV

  energy without entropy =      -10.96124330  energy(sigma->0) =      -10.95486133
  exchange ACFDT corr.  =         0.00345621  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8975


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3881       2 -70.2617       3 -70.2559       4 -70.3824
 
 
 
 E-fermi :   2.8233     XC(G=0):  -4.7427     alpha+bet : -8.1680

 Fermi energy:         2.8232864799

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4936      1.00000
      2      -9.9907      1.00000
      3      -8.0020      1.00000
      4      -4.9853      1.00000
      5      -1.7941      1.00000
      6       2.4788      1.01753
      7       4.5787     -0.00000
      8       6.5726     -0.00000
      9       6.7883     -0.00000
     10      10.7794      0.00000
     11      11.0139      0.00000
     12      15.3856      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8840      1.00000
      2      -9.3785      1.00000
      3      -7.3883      1.00000
      4      -4.3610      1.00000
      5      -1.1928      1.00000
      6       3.0270     -0.02684
      7       5.0865     -0.00000
      8       7.0585     -0.00000
      9       7.2622     -0.00000
     10       9.8954      0.00000
     11      10.9620      0.00000
     12      11.2678      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8840      1.00000
      2      -9.3785      1.00000
      3      -7.3883      1.00000
      4      -4.3610      1.00000
      5      -1.1928      1.00000
      6       3.0270     -0.02684
      7       5.0865     -0.00000
      8       7.0585     -0.00000
      9       7.2622     -0.00000
     10       9.8954      0.00000
     11      10.9620      0.00000
     12      11.2678      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8840      1.00000
      2      -9.3785      1.00000
      3      -7.3883      1.00000
      4      -4.3610      1.00000
      5      -1.1928      1.00000
      6       3.0270     -0.02684
      7       5.0865     -0.00000
      8       7.0585     -0.00000
      9       7.2622     -0.00000
     10       9.8954      0.00000
     11      10.9620      0.00000
     12      11.2678      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0535      1.00000
      2      -7.5382      1.00000
      3      -5.5437      1.00000
      4      -2.4930      1.00000
      5       0.5800      1.00000
      6       3.5672     -0.00000
      7       4.7776     -0.00000
      8       5.4827     -0.00000
      9       6.6078     -0.00000
     10       7.1415     -0.00000
     11       8.5913      0.00000
     12       8.8855      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0535      1.00000
      2      -7.5382      1.00000
      3      -5.5437      1.00000
      4      -2.4930      1.00000
      5       0.5800      1.00000
      6       3.5672     -0.00000
      7       4.7776     -0.00000
      8       5.4827     -0.00000
      9       6.6078     -0.00000
     10       7.1415     -0.00000
     11       8.5913      0.00000
     12       8.8855      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0535      1.00000
      2      -7.5382      1.00000
      3      -5.5437      1.00000
      4      -2.4930      1.00000
      5       0.5800      1.00000
      6       3.5672     -0.00000
      7       4.7776     -0.00000
      8       5.4827     -0.00000
      9       6.6078     -0.00000
     10       7.1415     -0.00000
     11       8.5913      0.00000
     12       8.8855      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9916      1.00000
      2      -4.4611      1.00000
      3      -2.5057      1.00000
      4      -1.7228      1.00000
      5      -0.3003      1.00000
      6       0.8379      1.00000
      7       2.0652      1.00000
      8       3.7312     -0.00000
      9       4.9130     -0.00000
     10       7.3320     -0.00000
     11       7.6502     -0.00000
     12       9.7077      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9916      1.00000
      2      -4.4611      1.00000
      3      -2.5057      1.00000
      4      -1.7228      1.00000
      5      -0.3003      1.00000
      6       0.8379      1.00000
      7       2.0652      1.00000
      8       3.7312     -0.00000
      9       4.9130     -0.00000
     10       7.3320     -0.00000
     11       7.6502     -0.00000
     12       9.7084      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9916      1.00000
      2      -4.4611      1.00000
      3      -2.5057      1.00000
      4      -1.7228      1.00000
      5      -0.3003      1.00000
      6       0.8379      1.00000
      7       2.0652      1.00000
      8       3.7312     -0.00000
      9       4.9130     -0.00000
     10       7.3320     -0.00000
     11       7.6502     -0.00000
     12       9.7087      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6642      1.00000
      2      -8.1527      1.00000
      3      -6.1590      1.00000
      4      -3.1141      1.00000
      5       0.0021      1.00000
      6       4.0225     -0.00000
      7       5.9949     -0.00000
      8       7.1242     -0.00000
      9       7.1362     -0.00000
     10       8.3187      0.00000
     11       8.3934      0.00000
     12       8.5874      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.6642      1.00000
      2      -8.1527      1.00000
      3      -6.1590      1.00000
      4      -3.1141      1.00000
      5       0.0021      1.00000
      6       4.0225     -0.00000
      7       5.9949     -0.00000
      8       7.1242     -0.00000
      9       7.1362     -0.00000
     10       8.3187      0.00000
     11       8.3934      0.00000
     12       8.5874      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6642      1.00000
      2      -8.1527      1.00000
      3      -6.1590      1.00000
      4      -3.1141      1.00000
      5       0.0021      1.00000
      6       4.0225     -0.00000
      7       5.9949     -0.00000
      8       7.1242     -0.00000
      9       7.1362     -0.00000
     10       8.3187      0.00000
     11       8.3934      0.00000
     12       8.5874      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2196      1.00000
      2      -5.6945      1.00000
      3      -3.7004      1.00000
      4      -0.6939      1.00000
      5       1.2431      1.00000
      6       2.3454      1.00188
      7       3.1956     -0.01217
      8       4.8187     -0.00000
      9       5.2364     -0.00000
     10       6.4323     -0.00000
     11       7.0068     -0.00000
     12       7.9206     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2196      1.00000
      2      -5.6945      1.00000
      3      -3.7004      1.00000
      4      -0.6939      1.00000
      5       1.2431      1.00000
      6       2.3454      1.00188
      7       3.1956     -0.01217
      8       4.8187     -0.00000
      9       5.2364     -0.00000
     10       6.4323     -0.00000
     11       7.0068     -0.00000
     12       7.9206     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2196      1.00000
      2      -5.6945      1.00000
      3      -3.7004      1.00000
      4      -0.6939      1.00000
      5       1.2431      1.00000
      6       2.3454      1.00188
      7       3.1956     -0.01217
      8       4.8187     -0.00000
      9       5.2364     -0.00000
     10       6.4323     -0.00000
     11       7.0068     -0.00000
     12       7.9206     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2196      1.00000
      2      -5.6945      1.00000
      3      -3.7004      1.00000
      4      -0.6939      1.00000
      5       1.2431      1.00000
      6       2.3454      1.00188
      7       3.1956     -0.01217
      8       4.8187     -0.00000
      9       5.2364     -0.00000
     10       6.4323     -0.00000
     11       7.0068     -0.00000
     12       7.9206     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2196      1.00000
      2      -5.6945      1.00000
      3      -3.7004      1.00000
      4      -0.6939      1.00000
      5       1.2431      1.00000
      6       2.3454      1.00188
      7       3.1956     -0.01217
      8       4.8187     -0.00000
      9       5.2364     -0.00000
     10       6.4323     -0.00000
     11       7.0068     -0.00000
     12       7.9206     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2196      1.00000
      2      -5.6945      1.00000
      3      -3.7004      1.00000
      4      -0.6939      1.00000
      5       1.2431      1.00000
      6       2.3454      1.00188
      7       3.1956     -0.01217
      8       4.8187     -0.00000
      9       5.2364     -0.00000
     10       6.4323     -0.00000
     11       7.0068     -0.00000
     12       7.9206     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.5529      1.00000
      2      -3.5286      1.00000
      3      -2.0616      1.00000
      4      -2.0293      1.00000
      5      -0.3885      1.00000
      6       0.4935      1.00000
      7       2.9759      0.02000
      8       3.2712     -0.00342
      9       4.8262     -0.00000
     10       5.9619     -0.00000
     11       5.9727     -0.00000
     12       6.7720     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5529      1.00000
      2      -3.5286      1.00000
      3      -2.0616      1.00000
      4      -2.0293      1.00000
      5      -0.3885      1.00000
      6       0.4935      1.00000
      7       2.9759      0.02000
      8       3.2712     -0.00342
      9       4.8262     -0.00000
     10       5.9619     -0.00000
     11       5.9727     -0.00000
     12       6.7720     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5529      1.00000
      2      -3.5285      1.00000
      3      -2.0616      1.00000
      4      -2.0293      1.00000
      5      -0.3885      1.00000
      6       0.4935      1.00000
      7       2.9759      0.02002
      8       3.2712     -0.00342
      9       4.8262     -0.00000
     10       5.9619     -0.00000
     11       5.9727     -0.00000
     12       6.7720     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1553      1.00000
      2      -2.6372      1.00000
      3      -0.7274      1.00000
      4       0.0748      1.00000
      5       0.0775      1.00000
      6       1.3051      1.00000
      7       1.6538      1.00000
      8       2.5245      1.02792
      9       3.7762     -0.00000
     10       4.3060     -0.00000
     11       5.5136     -0.00000
     12       6.6319     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.1553      1.00000
      2      -2.6372      1.00000
      3      -0.7274      1.00000
      4       0.0748      1.00000
      5       0.0775      1.00000
      6       1.3051      1.00000
      7       1.6538      1.00000
      8       2.5245      1.02792
      9       3.7762     -0.00000
     10       4.3060     -0.00000
     11       5.5136     -0.00000
     12       6.6284     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1553      1.00000
      2      -2.6372      1.00000
      3      -0.7274      1.00000
      4       0.0748      1.00000
      5       0.0775      1.00000
      6       1.3051      1.00000
      7       1.6538      1.00000
      8       2.5245      1.02792
      9       3.7762     -0.00000
     10       4.3060     -0.00000
     11       5.5136     -0.00000
     12       6.6284     -0.00000
 Fermi energy:         2.8232864799

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4936      1.00000
      2      -9.9907      1.00000
      3      -8.0020      1.00000
      4      -4.9853      1.00000
      5      -1.7941      1.00000
      6       2.4788      1.01753
      7       4.5787     -0.00000
      8       6.5726     -0.00000
      9       6.7883     -0.00000
     10      10.7794      0.00000
     11      11.0139      0.00000
     12      15.3911      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8840      1.00000
      2      -9.3785      1.00000
      3      -7.3883      1.00000
      4      -4.3610      1.00000
      5      -1.1928      1.00000
      6       3.0270     -0.02684
      7       5.0865     -0.00000
      8       7.0585     -0.00000
      9       7.2622     -0.00000
     10       9.8954      0.00000
     11      10.9620      0.00000
     12      11.2678      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8840      1.00000
      2      -9.3785      1.00000
      3      -7.3883      1.00000
      4      -4.3610      1.00000
      5      -1.1928      1.00000
      6       3.0270     -0.02684
      7       5.0865     -0.00000
      8       7.0585     -0.00000
      9       7.2622     -0.00000
     10       9.8954      0.00000
     11      10.9620      0.00000
     12      11.2678      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.8840      1.00000
      2      -9.3785      1.00000
      3      -7.3883      1.00000
      4      -4.3610      1.00000
      5      -1.1928      1.00000
      6       3.0270     -0.02684
      7       5.0865     -0.00000
      8       7.0585     -0.00000
      9       7.2622     -0.00000
     10       9.8954      0.00000
     11      10.9620      0.00000
     12      11.2678      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0535      1.00000
      2      -7.5382      1.00000
      3      -5.5437      1.00000
      4      -2.4930      1.00000
      5       0.5800      1.00000
      6       3.5672     -0.00000
      7       4.7776     -0.00000
      8       5.4827     -0.00000
      9       6.6078     -0.00000
     10       7.1415     -0.00000
     11       8.5913      0.00000
     12       8.8855      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0535      1.00000
      2      -7.5382      1.00000
      3      -5.5437      1.00000
      4      -2.4930      1.00000
      5       0.5800      1.00000
      6       3.5672     -0.00000
      7       4.7776     -0.00000
      8       5.4827     -0.00000
      9       6.6078     -0.00000
     10       7.1414     -0.00000
     11       8.5913      0.00000
     12       8.8855      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0535      1.00000
      2      -7.5382      1.00000
      3      -5.5437      1.00000
      4      -2.4930      1.00000
      5       0.5800      1.00000
      6       3.5672     -0.00000
      7       4.7776     -0.00000
      8       5.4827     -0.00000
      9       6.6078     -0.00000
     10       7.1415     -0.00000
     11       8.5913      0.00000
     12       8.8855      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9916      1.00000
      2      -4.4611      1.00000
      3      -2.5057      1.00000
      4      -1.7228      1.00000
      5      -0.3003      1.00000
      6       0.8379      1.00000
      7       2.0652      1.00000
      8       3.7312     -0.00000
      9       4.9130     -0.00000
     10       7.3320     -0.00000
     11       7.6502     -0.00000
     12       9.6894      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9916      1.00000
      2      -4.4611      1.00000
      3      -2.5057      1.00000
      4      -1.7228      1.00000
      5      -0.3003      1.00000
      6       0.8379      1.00000
      7       2.0652      1.00000
      8       3.7312     -0.00000
      9       4.9130     -0.00000
     10       7.3320     -0.00000
     11       7.6502     -0.00000
     12       9.7033      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.9916      1.00000
      2      -4.4611      1.00000
      3      -2.5057      1.00000
      4      -1.7228      1.00000
      5      -0.3003      1.00000
      6       0.8379      1.00000
      7       2.0652      1.00000
      8       3.7312     -0.00000
      9       4.9130     -0.00000
     10       7.3320     -0.00000
     11       7.6502     -0.00000
     12       9.6932      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6642      1.00000
      2      -8.1527      1.00000
      3      -6.1590      1.00000
      4      -3.1141      1.00000
      5       0.0021      1.00000
      6       4.0225     -0.00000
      7       5.9949     -0.00000
      8       7.1243     -0.00000
      9       7.1362     -0.00000
     10       8.3186      0.00000
     11       8.3933      0.00000
     12       8.5862      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.6642      1.00000
      2      -8.1527      1.00000
      3      -6.1590      1.00000
      4      -3.1141      1.00000
      5       0.0021      1.00000
      6       4.0225     -0.00000
      7       5.9949     -0.00000
      8       7.1242     -0.00000
      9       7.1362     -0.00000
     10       8.3186      0.00000
     11       8.3935      0.00000
     12       8.5869      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.6642      1.00000
      2      -8.1527      1.00000
      3      -6.1590      1.00000
      4      -3.1141      1.00000
      5       0.0021      1.00000
      6       4.0225     -0.00000
      7       5.9949     -0.00000
      8       7.1243     -0.00000
      9       7.1362     -0.00000
     10       8.3189      0.00000
     11       8.3934      0.00000
     12       8.5872      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2196      1.00000
      2      -5.6945      1.00000
      3      -3.7004      1.00000
      4      -0.6939      1.00000
      5       1.2431      1.00000
      6       2.3454      1.00188
      7       3.1956     -0.01217
      8       4.8187     -0.00000
      9       5.2364     -0.00000
     10       6.4323     -0.00000
     11       7.0068     -0.00000
     12       7.9206     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2196      1.00000
      2      -5.6945      1.00000
      3      -3.7004      1.00000
      4      -0.6939      1.00000
      5       1.2431      1.00000
      6       2.3454      1.00188
      7       3.1956     -0.01217
      8       4.8187     -0.00000
      9       5.2364     -0.00000
     10       6.4323     -0.00000
     11       7.0068     -0.00000
     12       7.9206     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2196      1.00000
      2      -5.6945      1.00000
      3      -3.7004      1.00000
      4      -0.6939      1.00000
      5       1.2431      1.00000
      6       2.3454      1.00188
      7       3.1956     -0.01217
      8       4.8187     -0.00000
      9       5.2364     -0.00000
     10       6.4323     -0.00000
     11       7.0068     -0.00000
     12       7.9206     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2196      1.00000
      2      -5.6945      1.00000
      3      -3.7004      1.00000
      4      -0.6939      1.00000
      5       1.2431      1.00000
      6       2.3454      1.00188
      7       3.1956     -0.01217
      8       4.8187     -0.00000
      9       5.2364     -0.00000
     10       6.4323     -0.00000
     11       7.0068     -0.00000
     12       7.9206     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2196      1.00000
      2      -5.6945      1.00000
      3      -3.7004      1.00000
      4      -0.6939      1.00000
      5       1.2431      1.00000
      6       2.3454      1.00188
      7       3.1956     -0.01217
      8       4.8187     -0.00000
      9       5.2364     -0.00000
     10       6.4323     -0.00000
     11       7.0068     -0.00000
     12       7.9206     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2196      1.00000
      2      -5.6945      1.00000
      3      -3.7004      1.00000
      4      -0.6939      1.00000
      5       1.2431      1.00000
      6       2.3454      1.00188
      7       3.1956     -0.01217
      8       4.8187     -0.00000
      9       5.2364     -0.00000
     10       6.4323     -0.00000
     11       7.0068     -0.00000
     12       7.9206     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.5529      1.00000
      2      -3.5285      1.00000
      3      -2.0616      1.00000
      4      -2.0293      1.00000
      5      -0.3885      1.00000
      6       0.4935      1.00000
      7       2.9759      0.02002
      8       3.2712     -0.00342
      9       4.8262     -0.00000
     10       5.9619     -0.00000
     11       5.9727     -0.00000
     12       6.7720     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5529      1.00000
      2      -3.5285      1.00000
      3      -2.0616      1.00000
      4      -2.0293      1.00000
      5      -0.3885      1.00000
      6       0.4935      1.00000
      7       2.9759      0.02003
      8       3.2712     -0.00342
      9       4.8262     -0.00000
     10       5.9619     -0.00000
     11       5.9727     -0.00000
     12       6.7720     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5529      1.00000
      2      -3.5285      1.00000
      3      -2.0616      1.00000
      4      -2.0293      1.00000
      5      -0.3885      1.00000
      6       0.4935      1.00000
      7       2.9759      0.02002
      8       3.2712     -0.00342
      9       4.8262     -0.00000
     10       5.9619     -0.00000
     11       5.9727     -0.00000
     12       6.7720     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1553      1.00000
      2      -2.6372      1.00000
      3      -0.7274      1.00000
      4       0.0748      1.00000
      5       0.0775      1.00000
      6       1.3051      1.00000
      7       1.6538      1.00000
      8       2.5245      1.02792
      9       3.7762     -0.00000
     10       4.3060     -0.00000
     11       5.5136     -0.00000
     12       6.6284     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.1553      1.00000
      2      -2.6372      1.00000
      3      -0.7274      1.00000
      4       0.0748      1.00000
      5       0.0775      1.00000
      6       1.3051      1.00000
      7       1.6538      1.00000
      8       2.5245      1.02792
      9       3.7762     -0.00000
     10       4.3060     -0.00000
     11       5.5136     -0.00000
     12       6.6284     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.1553      1.00000
      2      -2.6372      1.00000
      3      -0.7274      1.00000
      4       0.0748      1.00000
      5       0.0775      1.00000
      6       1.3051      1.00000
      7       1.6538      1.00000
      8       2.5245      1.02792
      9       3.7762     -0.00000
     10       4.3060     -0.00000
     11       5.5136     -0.00000
     12       6.6284     -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   5.471  -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   5.471  -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   5.471  -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   5.471  -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
115.554 -61.724  -0.000  -0.163  -0.000   0.000  -0.013   0.000
-61.724  32.971   0.000   0.078   0.000  -0.000   0.008  -0.000
 -0.000   0.000   2.133   0.000  -0.000  -0.330  -0.000   0.000
 -0.163   0.078   0.000   1.651   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.133   0.000  -0.000  -0.330
  0.000  -0.000  -0.330  -0.000   0.000   0.051   0.000  -0.000
 -0.013   0.008  -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
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -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     27.5530: real time     27.7430
    FORNL :  cpu time      0.3091: real time      0.3138
    FORCOR:  cpu time      1.8793: real time      1.8899
    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
 -----------------------------------------------------------------------------------------------
   -.531E-06 0.830E-06 0.160E+03   0.424E-13 0.320E-13 -.159E+03   0.473E-06 -.151E-05 -.118E+01
   0.214E-05 0.227E-05 0.546E+02   -.164E-12 -.104E-12 -.549E+02   -.260E-05 -.259E-05 0.294E+00
   -.210E-05 0.679E-05 -.542E+02   0.171E-12 0.108E-12 0.546E+02   0.161E-05 -.715E-05 -.363E+00
   -.316E-05 0.128E-04 -.160E+03   -.485E-13 -.303E-13 0.159E+03   0.359E-05 -.129E-04 0.127E+01
 -----------------------------------------------------------------------------------------------
   -.432E-05 0.236E-04 -.417E-02   0.721E-15 0.484E-14 -.284E-13   0.307E-05 -.241E-04 0.197E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.120414
      1.42873      0.82488      2.32198        -0.000001     -0.000000     -0.005217
      2.85746      1.64976      4.54276         0.000001      0.000001     -0.034011
      0.00000      0.00000      6.85066         0.000000      0.000000     -0.081186
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.016937


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.95167035 eV

  energy  without entropy=      -10.96124330  energy(sigma->0) =      -10.95486133
 
 d Force = 0.1211363E-02[ 0.110E-02, 0.132E-02]  d Energy = 0.1244927E-02-0.336E-04
 d Force =-0.1698544E+01[-0.170E+01,-0.170E+01]  d Ewald  =-0.1698544E+01 0.935E-07


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


    POTLOK:  cpu time      1.8824: real time      1.8933


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.375E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.5695
 eigenvalue spectrum of G is 12.5695


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


    WAVPRE:  cpu time      0.0057: real time      0.1498
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0211: real time      0.0212
    POTLOK:  cpu time      1.8802: real time      1.8914
    EDDIAG:  cpu time     37.3057: real time     37.6062
    CHARGE:  cpu time      0.0981: real time      0.0992
 writing wavefunctions
     LOOP+:  cpu time    621.8484: real time    627.4848


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


    POTLOK:  cpu time      0.6427: real time      0.6482
    SETDIJ:  cpu time      1.2422: real time      1.2476
    TRIAL :  cpu time     37.4743: real time     37.7922
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     39.4618: real time     39.7923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4123648E-01  (-0.2173484E-01)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part        0.0000233 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -542.25416727
  -exchange      EXHF   =        26.83058308
  -V(xc)+E(xc)   XCENC  =       -66.80319862
  PAW double counting   =     80006.48336192   -79925.73514334
  entropy T*S    EENTRO =         0.00970646
  eigenvalues    EBANDS =       -37.78701475
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91042701 eV

  energy without entropy =      -10.92013347  energy(sigma->0) =      -10.91366250
  exchange ACFDT corr.  =         0.00356573  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6481
    SETDIJ:  cpu time      1.2410: real time      1.2461
    TRIAL :  cpu time     37.4503: real time     37.7661
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0989: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     39.4346: real time     39.7620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1685032E-01  (-0.1508517E-01)
 number of electron      12.0000000 magnetization      -0.0000029
 augmentation part        0.0001042 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -543.99623762
  -exchange      EXHF   =        26.84393925
  -V(xc)+E(xc)   XCENC  =       -66.79892917
  PAW double counting   =     79981.79791652   -79901.05021911
  entropy T*S    EENTRO =         0.00976802
  eigenvalues    EBANDS =       -36.07898892
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92727733 eV

  energy without entropy =      -10.93704536  energy(sigma->0) =      -10.93053334
  exchange ACFDT corr.  =         0.00363111  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6427: real time      0.6483
    SETDIJ:  cpu time      1.2411: real time      1.2466
    TRIAL :  cpu time     37.5038: real time     37.8202
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     39.4880: real time     39.8166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128307E-01  (-0.8924981E-02)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part        0.0002137 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -545.42154996
  -exchange      EXHF   =        26.85654417
  -V(xc)+E(xc)   XCENC  =       -66.79489280
  PAW double counting   =     79977.01240885   -79896.26505308
  entropy T*S    EENTRO =         0.00975624
  eigenvalues    EBANDS =       -34.68132086
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93856040 eV

  energy without entropy =      -10.94831664  energy(sigma->0) =      -10.94181248
  exchange ACFDT corr.  =         0.00375014  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6424: real time      0.6479
    SETDIJ:  cpu time      1.2384: real time      1.2437
    TRIAL :  cpu time     37.5153: real time     37.8326
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     39.4964: real time     39.8256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6972749E-02  (-0.5458899E-02)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part        0.0003317 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -545.75185887
  -exchange      EXHF   =        26.86224516
  -V(xc)+E(xc)   XCENC  =       -66.79312579
  PAW double counting   =     80003.20111167   -79922.45373037
  entropy T*S    EENTRO =         0.00970984
  eigenvalues    EBANDS =       -34.36546643
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94553315 eV

  energy without entropy =      -10.95524299  energy(sigma->0) =      -10.94876976
  exchange ACFDT corr.  =         0.00376472  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6491
    SETDIJ:  cpu time      1.2382: real time      1.2436
    TRIAL :  cpu time     37.4960: real time     37.8152
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     39.4781: real time     39.8093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4219016E-02  (-0.2930160E-02)
 number of electron      12.0000000 magnetization      -0.0000036
 augmentation part        0.0004385 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -545.33323403
  -exchange      EXHF   =        26.86193905
  -V(xc)+E(xc)   XCENC  =       -66.79334447
  PAW double counting   =     80053.56949791   -79972.82182816
  entropy T*S    EENTRO =         0.00967058
  eigenvalues    EBANDS =       -34.78802755
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94975216 eV

  energy without entropy =      -10.95942275  energy(sigma->0) =      -10.95297569
  exchange ACFDT corr.  =         0.00373382  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6497
    SETDIJ:  cpu time      1.2356: real time      1.2407
    TRIAL :  cpu time     37.5081: real time     37.8241
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0985: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     39.4878: real time     39.8158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2164951E-02  (-0.1446363E-02)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part        0.0005240 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -544.85789560
  -exchange      EXHF   =        26.85950045
  -V(xc)+E(xc)   XCENC  =       -66.79424109
  PAW double counting   =     80118.87326432   -80038.12525654
  entropy T*S    EENTRO =         0.00965278
  eigenvalues    EBANDS =       -35.26249448
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95191711 eV

  energy without entropy =      -10.96156989  energy(sigma->0) =      -10.95513471
  exchange ACFDT corr.  =         0.00369914  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6490
    SETDIJ:  cpu time      1.2381: real time      1.2433
    TRIAL :  cpu time     37.5507: real time     37.8664
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     39.5330: real time     39.8605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1122804E-02  (-0.9339680E-03)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part        0.0005884 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -544.70604309
  -exchange      EXHF   =        26.85783669
  -V(xc)+E(xc)   XCENC  =       -66.79485226
  PAW double counting   =     80193.04022699   -80112.29207049
  entropy T*S    EENTRO =         0.00964973
  eigenvalues    EBANDS =       -35.41332578
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95303992 eV

  energy without entropy =      -10.96268965  energy(sigma->0) =      -10.95625649
  exchange ACFDT corr.  =         0.00368150  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6494
    SETDIJ:  cpu time      1.2408: real time      1.2462
    TRIAL :  cpu time     37.5649: real time     37.8812
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     39.5499: real time     39.8782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7388331E-03  (-0.5285814E-03)
 number of electron      12.0000000 magnetization      -0.0000047
 augmentation part        0.0006368 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -544.80376653
  -exchange      EXHF   =        26.85751534
  -V(xc)+E(xc)   XCENC  =       -66.79500325
  PAW double counting   =     80271.27319457   -80190.52506878
  entropy T*S    EENTRO =         0.00965027
  eigenvalues    EBANDS =       -35.31583508
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95377875 eV

  energy without entropy =      -10.96342902  energy(sigma->0) =      -10.95699551
  exchange ACFDT corr.  =         0.00367876  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6493
    SETDIJ:  cpu time      1.2423: real time      1.2476
    TRIAL :  cpu time     37.4976: real time     37.8137
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0987: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     39.4843: real time     39.8122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4133941E-03  (-0.3072107E-03)
 number of electron      12.0000000 magnetization      -0.0000050
 augmentation part        0.0006770 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -544.93066376
  -exchange      EXHF   =        26.85792004
  -V(xc)+E(xc)   XCENC  =       -66.79490482
  PAW double counting   =     80350.32691508   -80269.57889579
  entropy T*S    EENTRO =         0.00964803
  eigenvalues    EBANDS =       -35.18974841
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95419215 eV

  energy without entropy =      -10.96384018  energy(sigma->0) =      -10.95740816
  exchange ACFDT corr.  =         0.00368144  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6436: real time      0.6492
    SETDIJ:  cpu time      1.2414: real time      1.2467
    TRIAL :  cpu time     37.5886: real time     37.9079
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0991: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     39.5744: real time     39.9058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2536590E-03  (-0.1885335E-03)
 number of electron      12.0000000 magnetization      -0.0000052
 augmentation part        0.0007131 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -544.97038199
  -exchange      EXHF   =        26.85835436
  -V(xc)+E(xc)   XCENC  =       -66.79479074
  PAW double counting   =     80427.92093635   -80347.17301814
  entropy T*S    EENTRO =         0.00964334
  eigenvalues    EBANDS =       -35.15072891
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95444580 eV

  energy without entropy =      -10.96408914  energy(sigma->0) =      -10.95766025
  exchange ACFDT corr.  =         0.00368294  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6498
    SETDIJ:  cpu time      1.2378: real time      1.2430
    TRIAL :  cpu time     37.5508: real time     37.8679
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0988: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     39.5334: real time     39.8624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1500850E-03  (-0.9375454E-04)
 number of electron      12.0000000 magnetization      -0.0000054
 augmentation part        0.0007454 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -544.93976065
  -exchange      EXHF   =        26.85856252
  -V(xc)+E(xc)   XCENC  =       -66.79474218
  PAW double counting   =     80501.67047090   -80420.92266308
  entropy T*S    EENTRO =         0.00963911
  eigenvalues    EBANDS =       -35.18164198
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95459589 eV

  energy without entropy =      -10.96423500  energy(sigma->0) =      -10.95780893
  exchange ACFDT corr.  =         0.00368235  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6426: real time      0.6483
    SETDIJ:  cpu time      1.2372: real time      1.2425
    TRIAL :  cpu time     37.5512: real time     37.8682
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0989: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     39.5316: real time     39.8606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7330877E-04  (-0.4690417E-04)
 number of electron      12.0000000 magnetization      -0.0000054
 augmentation part        0.0007735 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -544.90236153
  -exchange      EXHF   =        26.85862987
  -V(xc)+E(xc)   XCENC  =       -66.79473089
  PAW double counting   =     80568.42782966   -80487.68008130
  entropy T*S    EENTRO =         0.00963700
  eigenvalues    EBANDS =       -35.21912937
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95466920 eV

  energy without entropy =      -10.96430620  energy(sigma->0) =      -10.95788153
  exchange ACFDT corr.  =         0.00368149  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2378: real time      1.2431
    TRIAL :  cpu time     37.5886: real time     37.9095
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     39.5709: real time     39.9039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3746130E-04  (-0.2712418E-04)
 number of electron      12.0000000 magnetization      -0.0000054
 augmentation part        0.0007970 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -544.89495789
  -exchange      EXHF   =        26.85867458
  -V(xc)+E(xc)   XCENC  =       -66.79472003
  PAW double counting   =     80627.02306860   -80546.27534072
  entropy T*S    EENTRO =         0.00963651
  eigenvalues    EBANDS =       -35.22660346
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95470666 eV

  energy without entropy =      -10.96434317  energy(sigma->0) =      -10.95791883
  exchange ACFDT corr.  =         0.00368159  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2418: real time      1.2473
    TRIAL :  cpu time     37.6446: real time     37.9624
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     39.6303: real time     39.9603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2223098E-04  (-0.1630133E-04)
 number of electron      12.0000000 magnetization      -0.0000053
 augmentation part        0.0008153 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -544.91082180
  -exchange      EXHF   =        26.85870617
  -V(xc)+E(xc)   XCENC  =       -66.79471041
  PAW double counting   =     80677.11932373   -80596.37164730
  entropy T*S    EENTRO =         0.00963635
  eigenvalues    EBANDS =       -35.21075103
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95472889 eV

  energy without entropy =      -10.96436524  energy(sigma->0) =      -10.95794101
  exchange ACFDT corr.  =         0.00368243  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6488
    SETDIJ:  cpu time      1.2416: real time      1.2469
    TRIAL :  cpu time     37.5128: real time     37.8300
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0982: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time     39.4974: real time     39.8267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1314229E-04  (-0.9418055E-05)
 number of electron      12.0000000 magnetization      -0.0000052
 augmentation part        0.0008289 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -544.92656652
  -exchange      EXHF   =        26.85870543
  -V(xc)+E(xc)   XCENC  =       -66.79471178
  PAW double counting   =     80718.16641237   -80637.41872907
  entropy T*S    EENTRO =         0.00963578
  eigenvalues    EBANDS =       -35.19502405
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95474203 eV

  energy without entropy =      -10.96437781  energy(sigma->0) =      -10.95795396
  exchange ACFDT corr.  =         0.00368319  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2405: real time      1.2459
    TRIAL :  cpu time     37.4913: real time     37.8097
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     37.2786: real time     37.5813
    CHARGE:  cpu time      0.0973: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time     76.7534: real time     77.3865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7991242E-05  (-0.6564733E-05)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part        0.0008390 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       313.43610209
  -Hartree energ DENC   =      -544.92872328
  -exchange      EXHF   =        26.85864222
  -V(xc)+E(xc)   XCENC  =       -66.79472486
  PAW double counting   =     80751.19772639   -80670.45002664
  entropy T*S    EENTRO =         0.00963491
  eigenvalues    EBANDS =       -35.19284936
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95475002 eV

  energy without entropy =      -10.96438494  energy(sigma->0) =      -10.95796166
  exchange ACFDT corr.  =         0.00368347  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0363


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3833       2 -70.2632       3 -70.2654       4 -70.3864
 
 
 
 E-fermi :   2.8556     XC(G=0):  -4.7329     alpha+bet : -8.1680

 Fermi energy:         2.8555879888

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5459      1.00000
      2     -10.0309      1.00000
      3      -8.0126      1.00000
      4      -4.9623      1.00000
      5      -1.7858      1.00000
      6       2.5188      1.01897
      7       4.6040     -0.00000
      8       6.5840     -0.00000
      9       6.8204     -0.00000
     10      10.7900      0.00000
     11      11.0363      0.00000
     12      15.3365      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9364      1.00000
      2      -9.4189      1.00000
      3      -7.3991      1.00000
      4      -4.3380      1.00000
      5      -1.1840      1.00000
      6       3.0660     -0.02928
      7       5.1114     -0.00000
      8       7.0689     -0.00000
      9       7.2919     -0.00000
     10       9.8509      0.00000
     11      10.9389      0.00000
     12      11.2784      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9364      1.00000
      2      -9.4189      1.00000
      3      -7.3991      1.00000
      4      -4.3380      1.00000
      5      -1.1840      1.00000
      6       3.0660     -0.02928
      7       5.1114     -0.00000
      8       7.0689     -0.00000
      9       7.2919     -0.00000
     10       9.8509      0.00000
     11      10.9389      0.00000
     12      11.2784      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9364      1.00000
      2      -9.4189      1.00000
      3      -7.3991      1.00000
      4      -4.3380      1.00000
      5      -1.1840      1.00000
      6       3.0660     -0.02928
      7       5.1114     -0.00000
      8       7.0689     -0.00000
      9       7.2919     -0.00000
     10       9.8509      0.00000
     11      10.9389      0.00000
     12      11.2784      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1062      1.00000
      2      -7.5793      1.00000
      3      -5.5552      1.00000
      4      -2.4708      1.00000
      5       0.5875      1.00000
      6       3.5297     -0.00001
      7       4.7821     -0.00000
      8       5.4656     -0.00000
      9       6.6275     -0.00000
     10       7.1329     -0.00000
     11       8.6032      0.00000
     12       8.9160      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1062      1.00000
      2      -7.5793      1.00000
      3      -5.5552      1.00000
      4      -2.4708      1.00000
      5       0.5875      1.00000
      6       3.5297     -0.00001
      7       4.7821     -0.00000
      8       5.4656     -0.00000
      9       6.6275     -0.00000
     10       7.1329     -0.00000
     11       8.6032      0.00000
     12       8.9160      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1062      1.00000
      2      -7.5793      1.00000
      3      -5.5552      1.00000
      4      -2.4708      1.00000
      5       0.5875      1.00000
      6       3.5297     -0.00001
      7       4.7821     -0.00000
      8       5.4656     -0.00000
      9       6.6275     -0.00000
     10       7.1329     -0.00000
     11       8.6032      0.00000
     12       8.9160      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0449      1.00000
      2      -4.5039      1.00000
      3      -2.5207      1.00000
      4      -1.7755      1.00000
      5      -0.3348      1.00000
      6       0.8467      1.00000
      7       2.0567      1.00000
      8       3.7406     -0.00000
      9       4.9330     -0.00000
     10       7.3660     -0.00000
     11       7.6598     -0.00000
     12       9.6555      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0449      1.00000
      2      -4.5039      1.00000
      3      -2.5207      1.00000
      4      -1.7755      1.00000
      5      -0.3348      1.00000
      6       0.8467      1.00000
      7       2.0567      1.00000
      8       3.7406     -0.00000
      9       4.9330     -0.00000
     10       7.3660     -0.00000
     11       7.6598     -0.00000
     12       9.6560      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0449      1.00000
      2      -4.5039      1.00000
      3      -2.5207      1.00000
      4      -1.7755      1.00000
      5      -0.3348      1.00000
      6       0.8467      1.00000
      7       2.0567      1.00000
      8       3.7406     -0.00000
      9       4.9330     -0.00000
     10       7.3660     -0.00000
     11       7.6598     -0.00000
     12       9.6566      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7168      1.00000
      2      -8.1935      1.00000
      3      -6.1702      1.00000
      4      -3.0913      1.00000
      5       0.0112      1.00000
      6       4.0551     -0.00000
      7       6.0097     -0.00000
      8       7.0901     -0.00000
      9       7.0975     -0.00000
     10       8.3257      0.00000
     11       8.3860      0.00000
     12       8.5492      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7168      1.00000
      2      -8.1935      1.00000
      3      -6.1702      1.00000
      4      -3.0913      1.00000
      5       0.0112      1.00000
      6       4.0551     -0.00000
      7       6.0097     -0.00000
      8       7.0901     -0.00000
      9       7.0975     -0.00000
     10       8.3257      0.00000
     11       8.3860      0.00000
     12       8.5492      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7168      1.00000
      2      -8.1935      1.00000
      3      -6.1702      1.00000
      4      -3.0913      1.00000
      5       0.0112      1.00000
      6       4.0551     -0.00000
      7       6.0097     -0.00000
      8       7.0901     -0.00000
      9       7.0975     -0.00000
     10       8.3257      0.00000
     11       8.3860      0.00000
     12       8.5492      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2726      1.00000
      2      -5.7365      1.00000
      3      -3.7132      1.00000
      4      -0.6762      1.00000
      5       1.1961      1.00000
      6       2.3344      1.00070
      7       3.1705     -0.02452
      8       4.8047     -0.00000
      9       5.1977     -0.00000
     10       6.4338     -0.00000
     11       7.0055     -0.00000
     12       7.9359     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2726      1.00000
      2      -5.7365      1.00000
      3      -3.7132      1.00000
      4      -0.6762      1.00000
      5       1.1961      1.00000
      6       2.3344      1.00070
      7       3.1705     -0.02452
      8       4.8047     -0.00000
      9       5.1977     -0.00000
     10       6.4338     -0.00000
     11       7.0055     -0.00000
     12       7.9359     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2726      1.00000
      2      -5.7365      1.00000
      3      -3.7132      1.00000
      4      -0.6762      1.00000
      5       1.1961      1.00000
      6       2.3344      1.00070
      7       3.1705     -0.02452
      8       4.8047     -0.00000
      9       5.1977     -0.00000
     10       6.4338     -0.00000
     11       7.0055     -0.00000
     12       7.9359     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2726      1.00000
      2      -5.7365      1.00000
      3      -3.7132      1.00000
      4      -0.6762      1.00000
      5       1.1961      1.00000
      6       2.3344      1.00070
      7       3.1705     -0.02452
      8       4.8047     -0.00000
      9       5.1977     -0.00000
     10       6.4338     -0.00000
     11       7.0055     -0.00000
     12       7.9359     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2726      1.00000
      2      -5.7365      1.00000
      3      -3.7132      1.00000
      4      -0.6762      1.00000
      5       1.1961      1.00000
      6       2.3344      1.00070
      7       3.1705     -0.02452
      8       4.8047     -0.00000
      9       5.1977     -0.00000
     10       6.4338     -0.00000
     11       7.0055     -0.00000
     12       7.9359     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2726      1.00000
      2      -5.7365      1.00000
      3      -3.7132      1.00000
      4      -0.6762      1.00000
      5       1.1961      1.00000
      6       2.3344      1.00070
      7       3.1705     -0.02452
      8       4.8047     -0.00000
      9       5.1977     -0.00000
     10       6.4338     -0.00000
     11       7.0055     -0.00000
     12       7.9359     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6078      1.00000
      2      -3.5805      1.00000
      3      -2.1082      1.00000
      4      -2.0710      1.00000
      5      -0.4051      1.00000
      6       0.4845      1.00000
      7       2.9861      0.05884
      8       3.2895     -0.00462
      9       4.7899     -0.00000
     10       5.9616     -0.00000
     11       5.9681     -0.00000
     12       6.7564     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6078      1.00000
      2      -3.5805      1.00000
      3      -2.1082      1.00000
      4      -2.0710      1.00000
      5      -0.4051      1.00000
      6       0.4845      1.00000
      7       2.9861      0.05885
      8       3.2895     -0.00462
      9       4.7899     -0.00000
     10       5.9616     -0.00000
     11       5.9681     -0.00000
     12       6.7564     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6078      1.00000
      2      -3.5805      1.00000
      3      -2.1082      1.00000
      4      -2.0710      1.00000
      5      -0.4051      1.00000
      6       0.4845      1.00000
      7       2.9861      0.05889
      8       3.2895     -0.00462
      9       4.7899     -0.00000
     10       5.9616     -0.00000
     11       5.9681     -0.00000
     12       6.7564     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2087      1.00000
      2      -2.6806      1.00000
      3      -0.7451      1.00000
      4       0.0204      1.00000
      5       0.0275      1.00000
      6       1.2672      1.00000
      7       1.6167      1.00000
      8       2.5207      1.01952
      9       3.7771     -0.00000
     10       4.3005     -0.00000
     11       5.5232     -0.00000
     12       6.6499     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2087      1.00000
      2      -2.6806      1.00000
      3      -0.7451      1.00000
      4       0.0204      1.00000
      5       0.0275      1.00000
      6       1.2673      1.00000
      7       1.6167      1.00000
      8       2.5207      1.01952
      9       3.7771     -0.00000
     10       4.3005     -0.00000
     11       5.5232     -0.00000
     12       6.6481     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2087      1.00000
      2      -2.6806      1.00000
      3      -0.7451      1.00000
      4       0.0204      1.00000
      5       0.0275      1.00000
      6       1.2673      1.00000
      7       1.6167      1.00000
      8       2.5207      1.01952
      9       3.7771     -0.00000
     10       4.3005     -0.00000
     11       5.5232     -0.00000
     12       6.6481     -0.00000
 Fermi energy:         2.8555879888

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5459      1.00000
      2     -10.0309      1.00000
      3      -8.0126      1.00000
      4      -4.9623      1.00000
      5      -1.7858      1.00000
      6       2.5188      1.01897
      7       4.6040     -0.00000
      8       6.5840     -0.00000
      9       6.8204     -0.00000
     10      10.7900      0.00000
     11      11.0363      0.00000
     12      15.3414      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9364      1.00000
      2      -9.4189      1.00000
      3      -7.3991      1.00000
      4      -4.3380      1.00000
      5      -1.1840      1.00000
      6       3.0660     -0.02928
      7       5.1114     -0.00000
      8       7.0689     -0.00000
      9       7.2919     -0.00000
     10       9.8509      0.00000
     11      10.9389      0.00000
     12      11.2784      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9364      1.00000
      2      -9.4189      1.00000
      3      -7.3991      1.00000
      4      -4.3380      1.00000
      5      -1.1840      1.00000
      6       3.0660     -0.02928
      7       5.1114     -0.00000
      8       7.0689     -0.00000
      9       7.2919     -0.00000
     10       9.8509      0.00000
     11      10.9389      0.00000
     12      11.2784      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9364      1.00000
      2      -9.4189      1.00000
      3      -7.3991      1.00000
      4      -4.3380      1.00000
      5      -1.1840      1.00000
      6       3.0660     -0.02928
      7       5.1114     -0.00000
      8       7.0689     -0.00000
      9       7.2919     -0.00000
     10       9.8509      0.00000
     11      10.9389      0.00000
     12      11.2784      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1062      1.00000
      2      -7.5793      1.00000
      3      -5.5552      1.00000
      4      -2.4708      1.00000
      5       0.5875      1.00000
      6       3.5297     -0.00001
      7       4.7821     -0.00000
      8       5.4656     -0.00000
      9       6.6275     -0.00000
     10       7.1329     -0.00000
     11       8.6032      0.00000
     12       8.9160      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1062      1.00000
      2      -7.5793      1.00000
      3      -5.5552      1.00000
      4      -2.4708      1.00000
      5       0.5875      1.00000
      6       3.5297     -0.00001
      7       4.7821     -0.00000
      8       5.4656     -0.00000
      9       6.6275     -0.00000
     10       7.1329     -0.00000
     11       8.6032      0.00000
     12       8.9160      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1062      1.00000
      2      -7.5793      1.00000
      3      -5.5552      1.00000
      4      -2.4708      1.00000
      5       0.5875      1.00000
      6       3.5297     -0.00001
      7       4.7821     -0.00000
      8       5.4656     -0.00000
      9       6.6275     -0.00000
     10       7.1329     -0.00000
     11       8.6032      0.00000
     12       8.9160      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0449      1.00000
      2      -4.5039      1.00000
      3      -2.5208      1.00000
      4      -1.7755      1.00000
      5      -0.3348      1.00000
      6       0.8467      1.00000
      7       2.0567      1.00000
      8       3.7406     -0.00000
      9       4.9330     -0.00000
     10       7.3659     -0.00000
     11       7.6598     -0.00000
     12       9.6309      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0449      1.00000
      2      -4.5039      1.00000
      3      -2.5208      1.00000
      4      -1.7755      1.00000
      5      -0.3348      1.00000
      6       0.8467      1.00000
      7       2.0567      1.00000
      8       3.7406     -0.00000
      9       4.9330     -0.00000
     10       7.3659     -0.00000
     11       7.6598     -0.00000
     12       9.6482      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0449      1.00000
      2      -4.5039      1.00000
      3      -2.5208      1.00000
      4      -1.7755      1.00000
      5      -0.3348      1.00000
      6       0.8467      1.00000
      7       2.0567      1.00000
      8       3.7406     -0.00000
      9       4.9330     -0.00000
     10       7.3659     -0.00000
     11       7.6598     -0.00000
     12       9.6358      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7168      1.00000
      2      -8.1935      1.00000
      3      -6.1702      1.00000
      4      -3.0913      1.00000
      5       0.0112      1.00000
      6       4.0551     -0.00000
      7       6.0097     -0.00000
      8       7.0902     -0.00000
      9       7.0974     -0.00000
     10       8.3254      0.00000
     11       8.3849      0.00000
     12       8.5554      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7168      1.00000
      2      -8.1935      1.00000
      3      -6.1702      1.00000
      4      -3.0913      1.00000
      5       0.0112      1.00000
      6       4.0551     -0.00000
      7       6.0097     -0.00000
      8       7.0901     -0.00000
      9       7.0975     -0.00000
     10       8.3256      0.00000
     11       8.3865      0.00000
     12       8.5503      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7168      1.00000
      2      -8.1935      1.00000
      3      -6.1702      1.00000
      4      -3.0913      1.00000
      5       0.0112      1.00000
      6       4.0551     -0.00000
      7       6.0097     -0.00000
      8       7.0902     -0.00000
      9       7.0974     -0.00000
     10       8.3258      0.00000
     11       8.3845      0.00000
     12       8.5580      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2726      1.00000
      2      -5.7365      1.00000
      3      -3.7132      1.00000
      4      -0.6762      1.00000
      5       1.1961      1.00000
      6       2.3344      1.00070
      7       3.1705     -0.02452
      8       4.8047     -0.00000
      9       5.1977     -0.00000
     10       6.4338     -0.00000
     11       7.0055     -0.00000
     12       7.9359     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2726      1.00000
      2      -5.7365      1.00000
      3      -3.7132      1.00000
      4      -0.6762      1.00000
      5       1.1961      1.00000
      6       2.3344      1.00070
      7       3.1705     -0.02452
      8       4.8047     -0.00000
      9       5.1977     -0.00000
     10       6.4338     -0.00000
     11       7.0055     -0.00000
     12       7.9359     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2726      1.00000
      2      -5.7365      1.00000
      3      -3.7132      1.00000
      4      -0.6762      1.00000
      5       1.1961      1.00000
      6       2.3344      1.00070
      7       3.1705     -0.02452
      8       4.8047     -0.00000
      9       5.1977     -0.00000
     10       6.4338     -0.00000
     11       7.0055     -0.00000
     12       7.9359     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.2726      1.00000
      2      -5.7365      1.00000
      3      -3.7132      1.00000
      4      -0.6762      1.00000
      5       1.1961      1.00000
      6       2.3344      1.00070
      7       3.1705     -0.02452
      8       4.8047     -0.00000
      9       5.1977     -0.00000
     10       6.4338     -0.00000
     11       7.0055     -0.00000
     12       7.9359     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.2726      1.00000
      2      -5.7365      1.00000
      3      -3.7132      1.00000
      4      -0.6762      1.00000
      5       1.1961      1.00000
      6       2.3344      1.00070
      7       3.1705     -0.02452
      8       4.8047     -0.00000
      9       5.1977     -0.00000
     10       6.4338     -0.00000
     11       7.0055     -0.00000
     12       7.9359     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.2726      1.00000
      2      -5.7365      1.00000
      3      -3.7132      1.00000
      4      -0.6762      1.00000
      5       1.1961      1.00000
      6       2.3344      1.00070
      7       3.1705     -0.02452
      8       4.8047     -0.00000
      9       5.1977     -0.00000
     10       6.4338     -0.00000
     11       7.0055     -0.00000
     12       7.9359     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6078      1.00000
      2      -3.5805      1.00000
      3      -2.1082      1.00000
      4      -2.0710      1.00000
      5      -0.4051      1.00000
      6       0.4845      1.00000
      7       2.9861      0.05891
      8       3.2895     -0.00462
      9       4.7899     -0.00000
     10       5.9616     -0.00000
     11       5.9681     -0.00000
     12       6.7564     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6078      1.00000
      2      -3.5805      1.00000
      3      -2.1082      1.00000
      4      -2.0710      1.00000
      5      -0.4051      1.00000
      6       0.4845      1.00000
      7       2.9861      0.05891
      8       3.2895     -0.00462
      9       4.7899     -0.00000
     10       5.9616     -0.00000
     11       5.9681     -0.00000
     12       6.7564     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6078      1.00000
      2      -3.5805      1.00000
      3      -2.1082      1.00000
      4      -2.0710      1.00000
      5      -0.4051      1.00000
      6       0.4845      1.00000
      7       2.9861      0.05889
      8       3.2895     -0.00462
      9       4.7899     -0.00000
     10       5.9616     -0.00000
     11       5.9681     -0.00000
     12       6.7564     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2087      1.00000
      2      -2.6806      1.00000
      3      -0.7451      1.00000
      4       0.0204      1.00000
      5       0.0275      1.00000
      6       1.2672      1.00000
      7       1.6167      1.00000
      8       2.5207      1.01952
      9       3.7771     -0.00000
     10       4.3005     -0.00000
     11       5.5232     -0.00000
     12       6.6481     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2087      1.00000
      2      -2.6806      1.00000
      3      -0.7451      1.00000
      4       0.0204      1.00000
      5       0.0275      1.00000
      6       1.2672      1.00000
      7       1.6167      1.00000
      8       2.5207      1.01952
      9       3.7771     -0.00000
     10       4.3004     -0.00000
     11       5.5232     -0.00000
     12       6.6481     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2087      1.00000
      2      -2.6806      1.00000
      3      -0.7451      1.00000
      4       0.0204      1.00000
      5       0.0275      1.00000
      6       1.2672      1.00000
      7       1.6167      1.00000
      8       2.5207      1.01952
      9       3.7771     -0.00000
     10       4.3004     -0.00000
     11       5.5232     -0.00000
     12       6.6481     -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   5.471   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  15.773  -0.000   0.000
 -0.008  -0.013   0.000   5.471   0.000  -0.000  15.781   0.000
 -0.000  -0.000   0.000   0.000   5.468   0.000   0.000  15.773
 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   5.471  -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  15.773   0.000   0.000
 -0.008  -0.013   0.000   5.471  -0.000   0.000  15.781  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.773
 total augmentation occupancy for first ion, spin component:           1
115.540 -61.718  -0.000  -0.123  -0.000   0.000  -0.020   0.000
-61.718  32.969   0.000   0.056   0.000  -0.000   0.012  -0.000
 -0.000   0.000   2.137   0.000  -0.000  -0.331  -0.000   0.000
 -0.123   0.056   0.000   1.681  -0.000  -0.000  -0.259  -0.000
 -0.000   0.000  -0.000  -0.000   2.137   0.000  -0.000  -0.331
  0.000  -0.000  -0.331  -0.000   0.000   0.051   0.000  -0.000
 -0.020   0.012  -0.000  -0.259  -0.000   0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.331  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.001   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     27.5896: real time     27.7821
    FORNL :  cpu time      0.3088: real time      0.3134
    FORCOR:  cpu time      1.8779: real time      1.8885
    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
 -----------------------------------------------------------------------------------------------
   0.116E-05 -.473E-05 0.161E+03   0.506E-13 0.313E-13 -.160E+03   -.107E-05 0.432E-05 -.129E+01
   0.458E-05 -.131E-06 0.547E+02   -.174E-12 -.103E-12 -.550E+02   -.519E-05 0.612E-06 0.327E+00
   -.424E-05 0.564E-05 -.547E+02   0.175E-12 0.110E-12 0.550E+02   0.338E-05 -.662E-05 -.322E+00
   -.800E-05 0.224E-04 -.161E+03   -.510E-13 -.334E-13 0.160E+03   0.843E-05 -.234E-04 0.131E+01
 -----------------------------------------------------------------------------------------------
   -.590E-05 0.250E-04 -.160E-01   0.721E-15 0.484E-14 -.284E-13   0.555E-05 -.250E-04 0.259E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.044539
      1.42873      0.82488      2.30169        -0.000001      0.000000      0.008343
      2.85746      1.64976      4.51254         0.000001      0.000000     -0.011686
      0.00000      0.00000      6.81318         0.000000     -0.000000     -0.041196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.010919


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.95475002 eV

  energy  without entropy=      -10.96438494  energy(sigma->0) =      -10.95796166
 
 d Force = 0.2952609E-02[ 0.173E-02, 0.418E-02]  d Energy = 0.3079673E-02-0.127E-03
 d Force =-0.6518220E+01[-0.654E+01,-0.650E+01]  d Ewald  =-0.6518225E+01 0.493E-05


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


    POTLOK:  cpu time      1.8840: real time      1.8947


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.918E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  22.2491
 eigenvalue spectrum of G is 22.2491


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


    WAVPRE:  cpu time      0.0053: real time      0.0720
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0214: real time      0.0215
    POTLOK:  cpu time      1.8883: real time      1.8997
    EDDIAG:  cpu time     37.3533: real time     37.6549
    CHARGE:  cpu time      0.0981: real time      0.0992
 writing wavefunctions
     LOOP+:  cpu time    740.7858: real time    747.2896


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


    POTLOK:  cpu time      0.6477: real time      0.6530
    SETDIJ:  cpu time      1.2375: real time      1.2426
    TRIAL :  cpu time     37.4766: real time     37.7918
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0991: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time     39.4648: real time     39.7921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2700260E-01  (-0.1417477E-01)
 number of electron      12.0000000 magnetization      -0.0000052
 augmentation part        0.0005187 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -547.83113812
  -exchange      EXHF   =        26.87992941
  -V(xc)+E(xc)   XCENC  =       -66.78830949
  PAW double counting   =     80339.79214818   -80259.04693481
  entropy T*S    EENTRO =         0.00987225
  eigenvalues    EBANDS =       -37.55708506
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92773943 eV

  energy without entropy =      -10.93761168  energy(sigma->0) =      -10.93103018
  exchange ACFDT corr.  =         0.00399792  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6441: real time      0.6497
    SETDIJ:  cpu time      1.2377: real time      1.2429
    TRIAL :  cpu time     37.5528: real time     37.8731
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0987: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     39.5350: real time     39.8673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1075778E-01  (-0.9265762E-02)
 number of electron      12.0000000 magnetization      -0.0000054
 augmentation part        0.0005751 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -549.25670099
  -exchange      EXHF   =        26.89081539
  -V(xc)+E(xc)   XCENC  =       -66.78479243
  PAW double counting   =     80334.47783251   -80253.73302307
  entropy T*S    EENTRO =         0.00990007
  eigenvalues    EBANDS =       -36.15633531
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93849721 eV

  energy without entropy =      -10.94839728  energy(sigma->0) =      -10.94179723
  exchange ACFDT corr.  =         0.00402225  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2379: real time      1.2432
    TRIAL :  cpu time     37.4961: real time     37.8153
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     39.4780: real time     39.8092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6839974E-02  (-0.5514111E-02)
 number of electron      12.0000000 magnetization      -0.0000054
 augmentation part        0.0006536 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -550.42119970
  -exchange      EXHF   =        26.90098396
  -V(xc)+E(xc)   XCENC  =       -66.78149789
  PAW double counting   =     80346.67909714   -80265.93459036
  entropy T*S    EENTRO =         0.00988406
  eigenvalues    EBANDS =       -35.01186484
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94533719 eV

  energy without entropy =      -10.95522124  energy(sigma->0) =      -10.94863187
  exchange ACFDT corr.  =         0.00413151  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6443: real time      0.6497
    SETDIJ:  cpu time      1.2363: real time      1.2416
    TRIAL :  cpu time     37.5978: real time     37.9158
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0987: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time     39.5788: real time     39.9086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4279584E-02  (-0.3368121E-02)
 number of electron      12.0000000 magnetization      -0.0000054
 augmentation part        0.0007377 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -550.68482491
  -exchange      EXHF   =        26.90543618
  -V(xc)+E(xc)   XCENC  =       -66.78010281
  PAW double counting   =     80376.82962459   -80296.08506326
  entropy T*S    EENTRO =         0.00985428
  eigenvalues    EBANDS =       -34.75840504
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94961677 eV

  energy without entropy =      -10.95947105  energy(sigma->0) =      -10.95290153
  exchange ACFDT corr.  =         0.00413441  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2354: real time      1.2407
    TRIAL :  cpu time     37.4980: real time     37.8133
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     39.4767: real time     39.8039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2596593E-02  (-0.1838929E-02)
 number of electron      12.0000000 magnetization      -0.0000055
 augmentation part        0.0008125 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -550.33304336
  -exchange      EXHF   =        26.90502502
  -V(xc)+E(xc)   XCENC  =       -66.78033513
  PAW double counting   =     80417.69859130   -80336.95375534
  entropy T*S    EENTRO =         0.00983291
  eigenvalues    EBANDS =       -35.11238457
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95221336 eV

  energy without entropy =      -10.96204627  energy(sigma->0) =      -10.95549100
  exchange ACFDT corr.  =         0.00410799  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6480
    SETDIJ:  cpu time      1.2372: real time      1.2424
    TRIAL :  cpu time     37.5101: real time     37.8275
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0989: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     39.4904: real time     39.8196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1353378E-02  (-0.8941344E-03)
 number of electron      12.0000000 magnetization      -0.0000056
 augmentation part        0.0008702 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -549.93779223
  -exchange      EXHF   =        26.90300037
  -V(xc)+E(xc)   XCENC  =       -66.78108889
  PAW double counting   =     80464.04864339   -80383.30357071
  entropy T*S    EENTRO =         0.00982576
  eigenvalues    EBANDS =       -35.50642600
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95356674 eV

  energy without entropy =      -10.96339251  energy(sigma->0) =      -10.95684200
  exchange ACFDT corr.  =         0.00408024  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6492
    SETDIJ:  cpu time      1.2392: real time      1.2444
    TRIAL :  cpu time     37.5568: real time     37.8753
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0981: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time     39.5396: real time     39.8698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6925948E-03  (-0.5923634E-03)
 number of electron      12.0000000 magnetization      -0.0000058
 augmentation part        0.0009124 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -549.81264711
  -exchange      EXHF   =        26.90169810
  -V(xc)+E(xc)   XCENC  =       -66.78157069
  PAW double counting   =     80511.97289194   -80431.22772624
  entropy T*S    EENTRO =         0.00982747
  eigenvalues    EBANDS =       -35.63056553
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95425934 eV

  energy without entropy =      -10.96408681  energy(sigma->0) =      -10.95753516
  exchange ACFDT corr.  =         0.00406500  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2403: real time      1.2455
    TRIAL :  cpu time     37.6094: real time     37.9272
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     39.5937: real time     39.9234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4720398E-03  (-0.3394232E-03)
 number of electron      12.0000000 magnetization      -0.0000060
 augmentation part        0.0009432 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -549.89574546
  -exchange      EXHF   =        26.90148258
  -V(xc)+E(xc)   XCENC  =       -66.78167270
  PAW double counting   =     80560.56583364   -80479.82069299
  entropy T*S    EENTRO =         0.00983029
  eigenvalues    EBANDS =       -35.54759835
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95473138 eV

  energy without entropy =      -10.96456166  energy(sigma->0) =      -10.95800814
  exchange ACFDT corr.  =         0.00406104  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6491
    SETDIJ:  cpu time      1.2397: real time      1.2451
    TRIAL :  cpu time     37.4961: real time     37.8137
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0990: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     39.4802: real time     39.8097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2646800E-03  (-0.1973572E-03)
 number of electron      12.0000000 magnetization      -0.0000062
 augmentation part        0.0009692 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -550.00359473
  -exchange      EXHF   =        26.90180030
  -V(xc)+E(xc)   XCENC  =       -66.78158926
  PAW double counting   =     80608.58252095   -80527.83739110
  entropy T*S    EENTRO =         0.00982992
  eigenvalues    EBANDS =       -35.44040695
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95499606 eV

  energy without entropy =      -10.96482597  energy(sigma->0) =      -10.95827269
  exchange ACFDT corr.  =         0.00406085  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6486
    SETDIJ:  cpu time      1.2390: real time      1.2442
    TRIAL :  cpu time     37.4854: real time     37.8052
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     39.4678: real time     39.7993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1652568E-03  (-0.1281592E-03)
 number of electron      12.0000000 magnetization      -0.0000064
 augmentation part        0.0009933 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -550.03758195
  -exchange      EXHF   =        26.90210121
  -V(xc)+E(xc)   XCENC  =       -66.78150856
  PAW double counting   =     80656.95624649   -80576.21122027
  entropy T*S    EENTRO =         0.00982686
  eigenvalues    EBANDS =       -35.40686258
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95516131 eV

  energy without entropy =      -10.96498817  energy(sigma->0) =      -10.95843693
  exchange ACFDT corr.  =         0.00405918  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2390: real time      1.2444
    TRIAL :  cpu time     37.5601: real time     37.8791
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     39.5422: real time     39.8733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1036751E-03  (-0.6740297E-04)
 number of electron      12.0000000 magnetization      -0.0000065
 augmentation part        0.0010155 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -550.01063376
  -exchange      EXHF   =        26.90221415
  -V(xc)+E(xc)   XCENC  =       -66.78148411
  PAW double counting   =     80704.23666035   -80623.49172528
  entropy T*S    EENTRO =         0.00982365
  eigenvalues    EBANDS =       -35.43395763
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95526499 eV

  energy without entropy =      -10.96508863  energy(sigma->0) =      -10.95853954
  exchange ACFDT corr.  =         0.00405570  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6481
    SETDIJ:  cpu time      1.2384: real time      1.2437
    TRIAL :  cpu time     37.4984: real time     37.8166
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     39.4796: real time     39.8099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5380165E-04  (-0.3534257E-04)
 number of electron      12.0000000 magnetization      -0.0000065
 augmentation part        0.0010352 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -549.97645534
  -exchange      EXHF   =        26.90223431
  -V(xc)+E(xc)   XCENC  =       -66.78148438
  PAW double counting   =     80748.21287246   -80667.46792524
  entropy T*S    EENTRO =         0.00982193
  eigenvalues    EBANDS =       -35.46821867
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95531879 eV

  energy without entropy =      -10.96514071  energy(sigma->0) =      -10.95859276
  exchange ACFDT corr.  =         0.00405236  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6496
    SETDIJ:  cpu time      1.2380: real time      1.2432
    TRIAL :  cpu time     37.4902: real time     37.8064
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0983: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     39.4730: real time     39.8011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2869881E-04  (-0.2078234E-04)
 number of electron      12.0000000 magnetization      -0.0000064
 augmentation part        0.0010517 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -549.96798745
  -exchange      EXHF   =        26.90227147
  -V(xc)+E(xc)   XCENC  =       -66.78147378
  PAW double counting   =     80787.87982960   -80707.13492688
  entropy T*S    EENTRO =         0.00982157
  eigenvalues    EBANDS =       -35.47671680
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95534749 eV

  energy without entropy =      -10.96516906  energy(sigma->0) =      -10.95862134
  exchange ACFDT corr.  =         0.00405049  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6486
    SETDIJ:  cpu time      1.2391: real time      1.2444
    TRIAL :  cpu time     37.4978: real time     37.8148
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0985: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     39.4805: real time     39.8094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1738005E-04  (-0.1289833E-04)
 number of electron      12.0000000 magnetization      -0.0000064
 augmentation part        0.0010646 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -549.98106961
  -exchange      EXHF   =        26.90232024
  -V(xc)+E(xc)   XCENC  =       -66.78145683
  PAW double counting   =     80822.00605596   -80741.26118556
  entropy T*S    EENTRO =         0.00982155
  eigenvalues    EBANDS =       -35.46368508
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95536487 eV

  energy without entropy =      -10.96518642  energy(sigma->0) =      -10.95863872
  exchange ACFDT corr.  =         0.00404985  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2394: real time      1.2447
    TRIAL :  cpu time     37.4723: real time     37.7907
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     39.4557: real time     39.7859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060384E-04  (-0.7566363E-05)
 number of electron      12.0000000 magnetization      -0.0000063
 augmentation part        0.0010739 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -549.99573024
  -exchange      EXHF   =        26.90234047
  -V(xc)+E(xc)   XCENC  =       -66.78144920
  PAW double counting   =     80850.12452560   -80769.37967771
  entropy T*S    EENTRO =         0.00982114
  eigenvalues    EBANDS =       -35.44904037
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95537547 eV

  energy without entropy =      -10.96519662  energy(sigma->0) =      -10.95864919
  exchange ACFDT corr.  =         0.00404949  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6495
    SETDIJ:  cpu time      1.2383: real time      1.2436
    TRIAL :  cpu time     37.4407: real time     37.7581
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     37.3232: real time     37.6246
    CHARGE:  cpu time      0.0985: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time     76.7466: real time     77.3773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6464106E-05  (-0.5175216E-05)
 number of electron      12.0000000 magnetization      -0.0000062
 augmentation part        0.0010805 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.70440128
  -Hartree energ DENC   =      -549.99933094
  -exchange      EXHF   =        26.90229055
  -V(xc)+E(xc)   XCENC  =       -66.78145569
  PAW double counting   =     80872.38594736   -80791.64108850
  entropy T*S    EENTRO =         0.00982038
  eigenvalues    EBANDS =       -35.44543341
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95538194 eV

  energy without entropy =      -10.96520231  energy(sigma->0) =      -10.95865540
  exchange ACFDT corr.  =         0.00404882  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0245


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3800       2 -70.2689       3 -70.2738       4 -70.3857
 
 
 
 E-fermi :   2.8767     XC(G=0):  -4.7255     alpha+bet : -8.1680

 Fermi energy:         2.8767230033

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5906      1.00000
      2     -10.0622      1.00000
      3      -8.0217      1.00000
      4      -4.9437      1.00000
      5      -1.7787      1.00000
      6       2.5514      1.02165
      7       4.6225     -0.00000
      8       6.5937     -0.00000
      9       6.8417     -0.00000
     10      10.7922      0.00000
     11      11.0557      0.00000
     12      15.2935      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9811      1.00000
      2      -9.4504      1.00000
      3      -7.4083      1.00000
      4      -4.3193      1.00000
      5      -1.1765      1.00000
      6       3.0977     -0.03269
      7       5.1295     -0.00000
      8       7.0775     -0.00000
      9       7.3112     -0.00000
     10       9.8121      0.00000
     11      10.9193      0.00000
     12      11.2817      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9811      1.00000
      2      -9.4504      1.00000
      3      -7.4083      1.00000
      4      -4.3193      1.00000
      5      -1.1765      1.00000
      6       3.0977     -0.03269
      7       5.1295     -0.00000
      8       7.0775     -0.00000
      9       7.3112     -0.00000
     10       9.8121      0.00000
     11      10.9193      0.00000
     12      11.2817      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9811      1.00000
      2      -9.4504      1.00000
      3      -7.4083      1.00000
      4      -4.3193      1.00000
      5      -1.1765      1.00000
      6       3.0977     -0.03269
      7       5.1295     -0.00000
      8       7.0775     -0.00000
      9       7.3112     -0.00000
     10       9.8121      0.00000
     11      10.9193      0.00000
     12      11.2817      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1513      1.00000
      2      -7.6115      1.00000
      3      -5.5651      1.00000
      4      -2.4528      1.00000
      5       0.5939      1.00000
      6       3.4962     -0.00006
      7       4.7842     -0.00000
      8       5.4544     -0.00000
      9       6.6410     -0.00000
     10       7.1253     -0.00000
     11       8.6125      0.00000
     12       8.9368      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1513      1.00000
      2      -7.6115      1.00000
      3      -5.5651      1.00000
      4      -2.4528      1.00000
      5       0.5939      1.00000
      6       3.4962     -0.00006
      7       4.7842     -0.00000
      8       5.4544     -0.00000
      9       6.6410     -0.00000
     10       7.1253     -0.00000
     11       8.6125      0.00000
     12       8.9368      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1513      1.00000
      2      -7.6115      1.00000
      3      -5.5651      1.00000
      4      -2.4528      1.00000
      5       0.5939      1.00000
      6       3.4962     -0.00006
      7       4.7842     -0.00000
      8       5.4544     -0.00000
      9       6.6410     -0.00000
     10       7.1253     -0.00000
     11       8.6125      0.00000
     12       8.9368      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0905      1.00000
      2      -4.5376      1.00000
      3      -2.5336      1.00000
      4      -1.8208      1.00000
      5      -0.3622      1.00000
      6       0.8543      1.00000
      7       2.0493      1.00000
      8       3.7484     -0.00000
      9       4.9490     -0.00000
     10       7.3931     -0.00000
     11       7.6677     -0.00000
     12       9.6091      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0905      1.00000
      2      -4.5376      1.00000
      3      -2.5336      1.00000
      4      -1.8208      1.00000
      5      -0.3622      1.00000
      6       0.8543      1.00000
      7       2.0493      1.00000
      8       3.7484     -0.00000
      9       4.9490     -0.00000
     10       7.3931     -0.00000
     11       7.6677     -0.00000
     12       9.6100      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0905      1.00000
      2      -4.5376      1.00000
      3      -2.5336      1.00000
      4      -1.8208      1.00000
      5      -0.3622      1.00000
      6       0.8543      1.00000
      7       2.0493      1.00000
      8       3.7484     -0.00000
      9       4.9490     -0.00000
     10       7.3931     -0.00000
     11       7.6677     -0.00000
     12       9.6109      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7617      1.00000
      2      -8.2254      1.00000
      3      -6.1798      1.00000
      4      -3.0728      1.00000
      5       0.0189      1.00000
      6       4.0812     -0.00000
      7       6.0191     -0.00000
      8       7.0584     -0.00000
      9       7.0651     -0.00000
     10       8.3314     -0.00000
     11       8.3764      0.00000
     12       8.5191      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7617      1.00000
      2      -8.2254      1.00000
      3      -6.1798      1.00000
      4      -3.0728      1.00000
      5       0.0189      1.00000
      6       4.0812     -0.00000
      7       6.0191     -0.00000
      8       7.0584     -0.00000
      9       7.0651     -0.00000
     10       8.3314     -0.00000
     11       8.3764      0.00000
     12       8.5192      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7617      1.00000
      2      -8.2254      1.00000
      3      -6.1798      1.00000
      4      -3.0728      1.00000
      5       0.0189      1.00000
      6       4.0812     -0.00000
      7       6.0191     -0.00000
      8       7.0584     -0.00000
      9       7.0651     -0.00000
     10       8.3314     -0.00000
     11       8.3764      0.00000
     12       8.5192      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3180      1.00000
      2      -5.7694      1.00000
      3      -3.7241      1.00000
      4      -0.6620      1.00000
      5       1.1558      1.00000
      6       2.3251      1.00033
      7       3.1516     -0.03285
      8       4.7925     -0.00000
      9       5.1635     -0.00000
     10       6.4333     -0.00000
     11       7.0069     -0.00000
     12       7.9485     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3180      1.00000
      2      -5.7694      1.00000
      3      -3.7241      1.00000
      4      -0.6620      1.00000
      5       1.1558      1.00000
      6       2.3251      1.00033
      7       3.1516     -0.03285
      8       4.7925     -0.00000
      9       5.1635     -0.00000
     10       6.4333     -0.00000
     11       7.0069     -0.00000
     12       7.9485     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3180      1.00000
      2      -5.7694      1.00000
      3      -3.7241      1.00000
      4      -0.6620      1.00000
      5       1.1558      1.00000
      6       2.3251      1.00033
      7       3.1516     -0.03285
      8       4.7925     -0.00000
      9       5.1635     -0.00000
     10       6.4333     -0.00000
     11       7.0069     -0.00000
     12       7.9485     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3180      1.00000
      2      -5.7694      1.00000
      3      -3.7241      1.00000
      4      -0.6620      1.00000
      5       1.1558      1.00000
      6       2.3251      1.00033
      7       3.1516     -0.03285
      8       4.7925     -0.00000
      9       5.1635     -0.00000
     10       6.4333     -0.00000
     11       7.0069     -0.00000
     12       7.9485     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3180      1.00000
      2      -5.7694      1.00000
      3      -3.7241      1.00000
      4      -0.6620      1.00000
      5       1.1558      1.00000
      6       2.3251      1.00033
      7       3.1516     -0.03285
      8       4.7925     -0.00000
      9       5.1635     -0.00000
     10       6.4333     -0.00000
     11       7.0069     -0.00000
     12       7.9485     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3180      1.00000
      2      -5.7694      1.00000
      3      -3.7241      1.00000
      4      -0.6620      1.00000
      5       1.1558      1.00000
      6       2.3251      1.00033
      7       3.1516     -0.03285
      8       4.7925     -0.00000
      9       5.1635     -0.00000
     10       6.4333     -0.00000
     11       7.0069     -0.00000
     12       7.9485     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6547      1.00000
      2      -3.6255      1.00000
      3      -2.1454      1.00000
      4      -2.1035      1.00000
      5      -0.4192      1.00000
      6       0.4766      1.00000
      7       2.9951      0.08494
      8       3.3025     -0.00532
      9       4.7595     -0.00000
     10       5.9609     -0.00000
     11       5.9647     -0.00000
     12       6.7454     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6547      1.00000
      2      -3.6255      1.00000
      3      -2.1454      1.00000
      4      -2.1035      1.00000
      5      -0.4192      1.00000
      6       0.4766      1.00000
      7       2.9951      0.08494
      8       3.3025     -0.00532
      9       4.7595     -0.00000
     10       5.9609     -0.00000
     11       5.9647     -0.00000
     12       6.7454     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6547      1.00000
      2      -3.6255      1.00000
      3      -2.1454      1.00000
      4      -2.1035      1.00000
      5      -0.4192      1.00000
      6       0.4766      1.00000
      7       2.9950      0.08499
      8       3.3025     -0.00532
      9       4.7595     -0.00000
     10       5.9609     -0.00000
     11       5.9647     -0.00000
     12       6.7454     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2545      1.00000
      2      -2.7149      1.00000
      3      -0.7602      1.00000
      4      -0.0262      1.00000
      5      -0.0159      1.00000
      6       1.2371      1.00000
      7       1.5876      1.00000
      8       2.5178      1.01451
      9       3.7777     -0.00000
     10       4.2953     -0.00000
     11       5.5312     -0.00000
     12       6.6652     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2545      1.00000
      2      -2.7149      1.00000
      3      -0.7602      1.00000
      4      -0.0262      1.00000
      5      -0.0159      1.00000
      6       1.2371      1.00000
      7       1.5876      1.00000
      8       2.5178      1.01451
      9       3.7777     -0.00000
     10       4.2953     -0.00000
     11       5.5312     -0.00000
     12       6.6642     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2545      1.00000
      2      -2.7149      1.00000
      3      -0.7602      1.00000
      4      -0.0262      1.00000
      5      -0.0159      1.00000
      6       1.2371      1.00000
      7       1.5876      1.00000
      8       2.5178      1.01451
      9       3.7777     -0.00000
     10       4.2953     -0.00000
     11       5.5312     -0.00000
     12       6.6642     -0.00000
 Fermi energy:         2.8767230033

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5906      1.00000
      2     -10.0622      1.00000
      3      -8.0217      1.00000
      4      -4.9437      1.00000
      5      -1.7787      1.00000
      6       2.5514      1.02165
      7       4.6225     -0.00000
      8       6.5937     -0.00000
      9       6.8417     -0.00000
     10      10.7922      0.00000
     11      11.0557      0.00000
     12      15.2980      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9811      1.00000
      2      -9.4504      1.00000
      3      -7.4084      1.00000
      4      -4.3193      1.00000
      5      -1.1765      1.00000
      6       3.0977     -0.03269
      7       5.1295     -0.00000
      8       7.0775     -0.00000
      9       7.3112     -0.00000
     10       9.8121      0.00000
     11      10.9193      0.00000
     12      11.2817      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9811      1.00000
      2      -9.4504      1.00000
      3      -7.4084      1.00000
      4      -4.3193      1.00000
      5      -1.1765      1.00000
      6       3.0977     -0.03269
      7       5.1295     -0.00000
      8       7.0775     -0.00000
      9       7.3112     -0.00000
     10       9.8121      0.00000
     11      10.9193      0.00000
     12      11.2817      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9811      1.00000
      2      -9.4504      1.00000
      3      -7.4084      1.00000
      4      -4.3193      1.00000
      5      -1.1765      1.00000
      6       3.0977     -0.03269
      7       5.1295     -0.00000
      8       7.0775     -0.00000
      9       7.3112     -0.00000
     10       9.8121      0.00000
     11      10.9193      0.00000
     12      11.2817      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1513      1.00000
      2      -7.6115      1.00000
      3      -5.5651      1.00000
      4      -2.4528      1.00000
      5       0.5939      1.00000
      6       3.4962     -0.00006
      7       4.7842     -0.00000
      8       5.4544     -0.00000
      9       6.6410     -0.00000
     10       7.1253     -0.00000
     11       8.6125      0.00000
     12       8.9368      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1513      1.00000
      2      -7.6115      1.00000
      3      -5.5651      1.00000
      4      -2.4528      1.00000
      5       0.5939      1.00000
      6       3.4962     -0.00006
      7       4.7842     -0.00000
      8       5.4544     -0.00000
      9       6.6410     -0.00000
     10       7.1253     -0.00000
     11       8.6125      0.00000
     12       8.9368      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1513      1.00000
      2      -7.6115      1.00000
      3      -5.5651      1.00000
      4      -2.4528      1.00000
      5       0.5939      1.00000
      6       3.4962     -0.00006
      7       4.7842     -0.00000
      8       5.4544     -0.00000
      9       6.6410     -0.00000
     10       7.1253     -0.00000
     11       8.6125      0.00000
     12       8.9368      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0905      1.00000
      2      -4.5376      1.00000
      3      -2.5336      1.00000
      4      -1.8208      1.00000
      5      -0.3622      1.00000
      6       0.8543      1.00000
      7       2.0493      1.00000
      8       3.7484     -0.00000
      9       4.9490     -0.00000
     10       7.3931     -0.00000
     11       7.6677     -0.00000
     12       9.5788      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0905      1.00000
      2      -4.5376      1.00000
      3      -2.5336      1.00000
      4      -1.8208      1.00000
      5      -0.3622      1.00000
      6       0.8543      1.00000
      7       2.0493      1.00000
      8       3.7484     -0.00000
      9       4.9490     -0.00000
     10       7.3931     -0.00000
     11       7.6677     -0.00000
     12       9.6001      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0905      1.00000
      2      -4.5376      1.00000
      3      -2.5336      1.00000
      4      -1.8208      1.00000
      5      -0.3622      1.00000
      6       0.8543      1.00000
      7       2.0493      1.00000
      8       3.7484     -0.00000
      9       4.9490     -0.00000
     10       7.3931     -0.00000
     11       7.6677     -0.00000
     12       9.5846      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7617      1.00000
      2      -8.2254      1.00000
      3      -6.1798      1.00000
      4      -3.0728      1.00000
      5       0.0189      1.00000
      6       4.0812     -0.00000
      7       6.0191     -0.00000
      8       7.0585     -0.00000
      9       7.0651     -0.00000
     10       8.3308     -0.00000
     11       8.3744      0.00000
     12       8.5305      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7617      1.00000
      2      -8.2254      1.00000
      3      -6.1798      1.00000
      4      -3.0728      1.00000
      5       0.0189      1.00000
      6       4.0812     -0.00000
      7       6.0191     -0.00000
      8       7.0584     -0.00000
      9       7.0651     -0.00000
     10       8.3313     -0.00000
     11       8.3771      0.00000
     12       8.5212      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7617      1.00000
      2      -8.2254      1.00000
      3      -6.1798      1.00000
      4      -3.0728      1.00000
      5       0.0189      1.00000
      6       4.0812     -0.00000
      7       6.0191     -0.00000
      8       7.0584     -0.00000
      9       7.0651     -0.00000
     10       8.3311     -0.00000
     11       8.3734      0.00000
     12       8.5346      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3180      1.00000
      2      -5.7694      1.00000
      3      -3.7241      1.00000
      4      -0.6621      1.00000
      5       1.1558      1.00000
      6       2.3251      1.00033
      7       3.1515     -0.03285
      8       4.7925     -0.00000
      9       5.1635     -0.00000
     10       6.4333     -0.00000
     11       7.0069     -0.00000
     12       7.9485     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3180      1.00000
      2      -5.7694      1.00000
      3      -3.7241      1.00000
      4      -0.6621      1.00000
      5       1.1558      1.00000
      6       2.3251      1.00033
      7       3.1516     -0.03285
      8       4.7925     -0.00000
      9       5.1635     -0.00000
     10       6.4333     -0.00000
     11       7.0069     -0.00000
     12       7.9485     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3180      1.00000
      2      -5.7694      1.00000
      3      -3.7241      1.00000
      4      -0.6621      1.00000
      5       1.1558      1.00000
      6       2.3251      1.00033
      7       3.1516     -0.03285
      8       4.7925     -0.00000
      9       5.1635     -0.00000
     10       6.4333     -0.00000
     11       7.0069     -0.00000
     12       7.9485     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3180      1.00000
      2      -5.7694      1.00000
      3      -3.7241      1.00000
      4      -0.6621      1.00000
      5       1.1558      1.00000
      6       2.3251      1.00033
      7       3.1515     -0.03285
      8       4.7925     -0.00000
      9       5.1635     -0.00000
     10       6.4333     -0.00000
     11       7.0069     -0.00000
     12       7.9485     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3180      1.00000
      2      -5.7694      1.00000
      3      -3.7241      1.00000
      4      -0.6621      1.00000
      5       1.1558      1.00000
      6       2.3251      1.00033
      7       3.1516     -0.03285
      8       4.7925     -0.00000
      9       5.1635     -0.00000
     10       6.4333     -0.00000
     11       7.0069     -0.00000
     12       7.9485     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3180      1.00000
      2      -5.7694      1.00000
      3      -3.7241      1.00000
      4      -0.6621      1.00000
      5       1.1558      1.00000
      6       2.3251      1.00033
      7       3.1515     -0.03285
      8       4.7925     -0.00000
      9       5.1635     -0.00000
     10       6.4333     -0.00000
     11       7.0069     -0.00000
     12       7.9485     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6547      1.00000
      2      -3.6255      1.00000
      3      -2.1454      1.00000
      4      -2.1035      1.00000
      5      -0.4192      1.00000
      6       0.4766      1.00000
      7       2.9950      0.08502
      8       3.3025     -0.00532
      9       4.7595     -0.00000
     10       5.9609     -0.00000
     11       5.9647     -0.00000
     12       6.7454     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6547      1.00000
      2      -3.6255      1.00000
      3      -2.1454      1.00000
      4      -2.1035      1.00000
      5      -0.4192      1.00000
      6       0.4766      1.00000
      7       2.9950      0.08501
      8       3.3025     -0.00532
      9       4.7595     -0.00000
     10       5.9609     -0.00000
     11       5.9647     -0.00000
     12       6.7454     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6547      1.00000
      2      -3.6255      1.00000
      3      -2.1454      1.00000
      4      -2.1035      1.00000
      5      -0.4192      1.00000
      6       0.4766      1.00000
      7       2.9950      0.08499
      8       3.3025     -0.00532
      9       4.7595     -0.00000
     10       5.9609     -0.00000
     11       5.9647     -0.00000
     12       6.7454     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2545      1.00000
      2      -2.7149      1.00000
      3      -0.7602      1.00000
      4      -0.0262      1.00000
      5      -0.0159      1.00000
      6       1.2371      1.00000
      7       1.5876      1.00000
      8       2.5178      1.01451
      9       3.7777     -0.00000
     10       4.2953     -0.00000
     11       5.5312     -0.00000
     12       6.6642     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2545      1.00000
      2      -2.7149      1.00000
      3      -0.7602      1.00000
      4      -0.0262      1.00000
      5      -0.0159      1.00000
      6       1.2371      1.00000
      7       1.5876      1.00000
      8       2.5178      1.01451
      9       3.7777     -0.00000
     10       4.2953     -0.00000
     11       5.5312     -0.00000
     12       6.6642     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2545      1.00000
      2      -2.7149      1.00000
      3      -0.7602      1.00000
      4      -0.0262      1.00000
      5      -0.0159      1.00000
      6       1.2371      1.00000
      7       1.5876      1.00000
      8       2.5178      1.01451
      9       3.7777     -0.00000
     10       4.2953     -0.00000
     11       5.5312     -0.00000
     12       6.6642     -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  23.551   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.003  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.013  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 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  23.551  -0.000  -0.004   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.003  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.013  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.507 -61.702  -0.000  -0.090  -0.000   0.000  -0.025   0.000
-61.702  32.960   0.000   0.038   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.141   0.000  -0.000  -0.332  -0.000   0.000
 -0.090   0.038   0.000   1.703  -0.000  -0.000  -0.262   0.000
 -0.000   0.000  -0.000  -0.000   2.141   0.000  -0.000  -0.332
  0.000  -0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.025   0.015  -0.000  -0.262  -0.000   0.000   0.040   0.000
  0.000  -0.000   0.000   0.000  -0.332  -0.000   0.000   0.052
 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     27.5555: real time     27.7460
    FORNL :  cpu time      0.3097: real time      0.3143
    FORCOR:  cpu time      1.8803: real time      1.8908
    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
 -----------------------------------------------------------------------------------------------
   0.108E-05 -.671E-05 0.162E+03   0.541E-13 0.367E-13 -.161E+03   -.130E-05 0.643E-05 -.138E+01
   0.355E-05 -.138E-05 0.548E+02   -.186E-12 -.105E-12 -.551E+02   -.418E-05 0.197E-05 0.344E+00
   -.268E-05 0.498E-05 -.550E+02   0.187E-12 0.103E-12 0.553E+02   0.162E-05 -.568E-05 -.289E+00
   -.656E-05 0.136E-04 -.162E+03   -.543E-13 -.301E-13 0.161E+03   0.657E-05 -.135E-04 0.135E+01
 -----------------------------------------------------------------------------------------------
   -.271E-05 0.122E-04 -.162E-01   0.720E-15 0.484E-14 0.568E-13   0.271E-05 -.108E-04 0.262E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001     -0.000000     -0.015503
      1.42873      0.82488      2.28664        -0.000001      0.000000      0.011511
      2.85746      1.64976      4.48905         0.000001      0.000000      0.012584
      0.00000      0.00000      6.78321        -0.000001     -0.000000     -0.008592
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.011215


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.95538194 eV

  energy  without entropy=      -10.96520231  energy(sigma->0) =      -10.95865540
 
 d Force = 0.5860375E-03[-0.211E-03, 0.138E-02]  d Energy = 0.6319119E-03-0.459E-04
 d Force =-0.5268297E+01[-0.528E+01,-0.526E+01]  d Ewald  =-0.5268299E+01 0.228E-05


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


    POTLOK:  cpu time      1.8820: real time      1.8931


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.176E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  19.8901
 eigenvalue spectrum of G is 19.8901


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


    WAVPRE:  cpu time      1.1024: real time      1.1852
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0213: real time      0.0214
    POTLOK:  cpu time      1.8810: real time      1.8925
    EDDIAG:  cpu time     37.3797: real time     37.6873
    CHARGE:  cpu time      0.0984: real time      0.0994
 writing wavefunctions
     LOOP+:  cpu time    741.6475: real time    748.2488


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


    POTLOK:  cpu time      0.6441: real time      0.6497
    SETDIJ:  cpu time      1.2359: real time      1.2411
    TRIAL :  cpu time     37.4807: real time     37.8007
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0986: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time     39.4630: real time     39.7956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1059237E-04  (-0.1909310E-04)
 number of electron      12.0000000 magnetization      -0.0000055
 augmentation part        0.0010752 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.58326642
  -Hartree energ DENC   =      -549.88967795
  -exchange      EXHF   =        26.90167034
  -V(xc)+E(xc)   XCENC  =       -66.78169018
  PAW double counting   =     80887.41213375   -80806.66717466
  entropy T*S    EENTRO =         0.00981561
  eigenvalues    EBANDS =       -35.43314136
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95536488 eV

  energy without entropy =      -10.96518049  energy(sigma->0) =      -10.95863675
  exchange ACFDT corr.  =         0.00403946  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6483
    SETDIJ:  cpu time      1.2359: real time      1.2411
    TRIAL :  cpu time     37.4955: real time     37.8141
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0988: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     39.4747: real time     39.8051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1654313E-04  (-0.1993474E-04)
 number of electron      12.0000000 magnetization      -0.0000055
 augmentation part        0.0010774 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.58326642
  -Hartree energ DENC   =      -549.87801877
  -exchange      EXHF   =        26.90154063
  -V(xc)+E(xc)   XCENC  =       -66.78173135
  PAW double counting   =     80892.65855410   -80811.91360435
  entropy T*S    EENTRO =         0.00981583
  eigenvalues    EBANDS =       -35.44463687
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95538142 eV

  energy without entropy =      -10.96519725  energy(sigma->0) =      -10.95865337
  exchange ACFDT corr.  =         0.00403910  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2368: real time      1.2421
    TRIAL :  cpu time     37.5046: real time     37.8220
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0989: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     39.4860: real time     39.8154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1642806E-04  (-0.1351797E-04)
 number of electron      12.0000000 magnetization      -0.0000054
 augmentation part        0.0010799 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.58326642
  -Hartree energ DENC   =      -549.86813603
  -exchange      EXHF   =        26.90140668
  -V(xc)+E(xc)   XCENC  =       -66.78177260
  PAW double counting   =     80900.96310740   -80820.21816875
  entropy T*S    EENTRO =         0.00981628
  eigenvalues    EBANDS =       -35.45434996
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95539785 eV

  energy without entropy =      -10.96521413  energy(sigma->0) =      -10.95866995
  exchange ACFDT corr.  =         0.00403894  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6430: real time      0.6486
    SETDIJ:  cpu time      1.2365: real time      1.2417
    TRIAL :  cpu time     37.5042: real time     37.8190
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     39.4838: real time     39.8105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049766E-04  (-0.6750685E-05)
 number of electron      12.0000000 magnetization      -0.0000052
 augmentation part        0.0010823 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.58326642
  -Hartree energ DENC   =      -549.86634523
  -exchange      EXHF   =        26.90133886
  -V(xc)+E(xc)   XCENC  =       -66.78179307
  PAW double counting   =     80910.86271807   -80830.11780929
  entropy T*S    EENTRO =         0.00981677
  eigenvalues    EBANDS =       -35.45603355
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95540835 eV

  energy without entropy =      -10.96522512  energy(sigma->0) =      -10.95868061
  exchange ACFDT corr.  =         0.00403917  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2406: real time      1.2459
    TRIAL :  cpu time     37.5257: real time     37.8432
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     37.2982: real time     37.6000
    CHARGE:  cpu time      0.0979: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     76.8080: real time     77.4392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5048816E-05  (-0.3076755E-05)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part        0.0010848 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.58326642
  -Hartree energ DENC   =      -549.86991507
  -exchange      EXHF   =        26.90135062
  -V(xc)+E(xc)   XCENC  =       -66.78179440
  PAW double counting   =     80920.72649121   -80839.98157514
  entropy T*S    EENTRO =         0.00981711
  eigenvalues    EBANDS =       -35.45246928
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95541340 eV

  energy without entropy =      -10.96523050  energy(sigma->0) =      -10.95868577
  exchange ACFDT corr.  =         0.00403961  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1252


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3803       2 -70.2721       3 -70.2746       4 -70.3852
 
 
 
 E-fermi :   2.8765     XC(G=0):  -4.7262     alpha+bet : -8.1680

 Fermi energy:         2.8765016108

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5912      1.00000
      2     -10.0627      1.00000
      3      -8.0221      1.00000
      4      -4.9447      1.00000
      5      -1.7794      1.00000
      6       2.5504      1.02171
      7       4.6219     -0.00000
      8       6.5938     -0.00000
      9       6.8401     -0.00000
     10      10.7913      0.00000
     11      11.0551      0.00000
     12      15.2926      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9818      1.00000
      2      -9.4509      1.00000
      3      -7.4087      1.00000
      4      -4.3203      1.00000
      5      -1.1772      1.00000
      6       3.0967     -0.03274
      7       5.1290     -0.00000
      8       7.0776     -0.00000
      9       7.3097     -0.00000
     10       9.8114      0.00000
     11      10.9178      0.00000
     12      11.2808      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9818      1.00000
      2      -9.4509      1.00000
      3      -7.4087      1.00000
      4      -4.3203      1.00000
      5      -1.1772      1.00000
      6       3.0967     -0.03274
      7       5.1290     -0.00000
      8       7.0776     -0.00000
      9       7.3097     -0.00000
     10       9.8114      0.00000
     11      10.9178      0.00000
     12      11.2808      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9818      1.00000
      2      -9.4509      1.00000
      3      -7.4087      1.00000
      4      -4.3203      1.00000
      5      -1.1772      1.00000
      6       3.0967     -0.03274
      7       5.1290     -0.00000
      8       7.0776     -0.00000
      9       7.3097     -0.00000
     10       9.8114      0.00000
     11      10.9178      0.00000
     12      11.2808      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1520      1.00000
      2      -7.6119      1.00000
      3      -5.5655      1.00000
      4      -2.4538      1.00000
      5       0.5932      1.00000
      6       3.4955     -0.00005
      7       4.7836     -0.00000
      8       5.4536     -0.00000
      9       6.6404     -0.00000
     10       7.1249     -0.00000
     11       8.6124      0.00000
     12       8.9355      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1520      1.00000
      2      -7.6119      1.00000
      3      -5.5655      1.00000
      4      -2.4538      1.00000
      5       0.5932      1.00000
      6       3.4955     -0.00005
      7       4.7836     -0.00000
      8       5.4536     -0.00000
      9       6.6404     -0.00000
     10       7.1249     -0.00000
     11       8.6124      0.00000
     12       8.9355      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1520      1.00000
      2      -7.6119      1.00000
      3      -5.5655      1.00000
      4      -2.4538      1.00000
      5       0.5932      1.00000
      6       3.4955     -0.00005
      7       4.7836     -0.00000
      8       5.4536     -0.00000
      9       6.6404     -0.00000
     10       7.1249     -0.00000
     11       8.6124      0.00000
     12       8.9355      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0912      1.00000
      2      -4.5381      1.00000
      3      -2.5340      1.00000
      4      -1.8214      1.00000
      5      -0.3627      1.00000
      6       0.8535      1.00000
      7       2.0489      1.00000
      8       3.7477     -0.00000
      9       4.9480     -0.00000
     10       7.3920     -0.00000
     11       7.6670     -0.00000
     12       9.6069      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0912      1.00000
      2      -4.5381      1.00000
      3      -2.5340      1.00000
      4      -1.8214      1.00000
      5      -0.3627      1.00000
      6       0.8535      1.00000
      7       2.0489      1.00000
      8       3.7477     -0.00000
      9       4.9480     -0.00000
     10       7.3920     -0.00000
     11       7.6670     -0.00000
     12       9.6080      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0912      1.00000
      2      -4.5381      1.00000
      3      -2.5340      1.00000
      4      -1.8214      1.00000
      5      -0.3627      1.00000
      6       0.8535      1.00000
      7       2.0489      1.00000
      8       3.7477     -0.00000
      9       4.9480     -0.00000
     10       7.3920     -0.00000
     11       7.6670     -0.00000
     12       9.6091      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7624      1.00000
      2      -8.2258      1.00000
      3      -6.1802      1.00000
      4      -3.0738      1.00000
      5       0.0182      1.00000
      6       4.0802     -0.00000
      7       6.0186     -0.00000
      8       7.0575     -0.00000
      9       7.0647     -0.00000
     10       8.3312     -0.00000
     11       8.3744      0.00000
     12       8.5185      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7624      1.00000
      2      -8.2258      1.00000
      3      -6.1802      1.00000
      4      -3.0738      1.00000
      5       0.0182      1.00000
      6       4.0802     -0.00000
      7       6.0186     -0.00000
      8       7.0575     -0.00000
      9       7.0647     -0.00000
     10       8.3312     -0.00000
     11       8.3744      0.00000
     12       8.5185      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7624      1.00000
      2      -8.2258      1.00000
      3      -6.1802      1.00000
      4      -3.0738      1.00000
      5       0.0182      1.00000
      6       4.0802     -0.00000
      7       6.0186     -0.00000
      8       7.0575     -0.00000
      9       7.0647     -0.00000
     10       8.3312     -0.00000
     11       8.3744      0.00000
     12       8.5185      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3187      1.00000
      2      -5.7698      1.00000
      3      -3.7245      1.00000
      4      -0.6630      1.00000
      5       1.1551      1.00000
      6       2.3246      1.00034
      7       3.1510     -0.03266
      8       4.7921     -0.00000
      9       5.1628     -0.00000
     10       6.4327     -0.00000
     11       7.0059     -0.00000
     12       7.9474     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3187      1.00000
      2      -5.7698      1.00000
      3      -3.7245      1.00000
      4      -0.6630      1.00000
      5       1.1551      1.00000
      6       2.3246      1.00034
      7       3.1510     -0.03266
      8       4.7921     -0.00000
      9       5.1628     -0.00000
     10       6.4327     -0.00000
     11       7.0059     -0.00000
     12       7.9474     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3187      1.00000
      2      -5.7698      1.00000
      3      -3.7245      1.00000
      4      -0.6630      1.00000
      5       1.1551      1.00000
      6       2.3246      1.00034
      7       3.1510     -0.03266
      8       4.7921     -0.00000
      9       5.1628     -0.00000
     10       6.4327     -0.00000
     11       7.0059     -0.00000
     12       7.9474     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3187      1.00000
      2      -5.7698      1.00000
      3      -3.7245      1.00000
      4      -0.6630      1.00000
      5       1.1551      1.00000
      6       2.3246      1.00034
      7       3.1510     -0.03266
      8       4.7921     -0.00000
      9       5.1628     -0.00000
     10       6.4327     -0.00000
     11       7.0059     -0.00000
     12       7.9474     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3187      1.00000
      2      -5.7698      1.00000
      3      -3.7245      1.00000
      4      -0.6630      1.00000
      5       1.1551      1.00000
      6       2.3246      1.00034
      7       3.1510     -0.03266
      8       4.7921     -0.00000
      9       5.1628     -0.00000
     10       6.4327     -0.00000
     11       7.0059     -0.00000
     12       7.9474     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3187      1.00000
      2      -5.7698      1.00000
      3      -3.7245      1.00000
      4      -0.6630      1.00000
      5       1.1551      1.00000
      6       2.3246      1.00034
      7       3.1510     -0.03266
      8       4.7921     -0.00000
      9       5.1628     -0.00000
     10       6.4327     -0.00000
     11       7.0059     -0.00000
     12       7.9474     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6553      1.00000
      2      -3.6261      1.00000
      3      -2.1459      1.00000
      4      -2.1039      1.00000
      5      -0.4195      1.00000
      6       0.4762      1.00000
      7       2.9943      0.08435
      8       3.3013     -0.00520
      9       4.7587     -0.00000
     10       5.9598     -0.00000
     11       5.9648     -0.00000
     12       6.7446     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6553      1.00000
      2      -3.6261      1.00000
      3      -2.1459      1.00000
      4      -2.1039      1.00000
      5      -0.4195      1.00000
      6       0.4762      1.00000
      7       2.9943      0.08435
      8       3.3013     -0.00520
      9       4.7587     -0.00000
     10       5.9598     -0.00000
     11       5.9648     -0.00000
     12       6.7446     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6553      1.00000
      2      -3.6261      1.00000
      3      -2.1459      1.00000
      4      -2.1039      1.00000
      5      -0.4195      1.00000
      6       0.4762      1.00000
      7       2.9943      0.08437
      8       3.3013     -0.00520
      9       4.7587     -0.00000
     10       5.9598     -0.00000
     11       5.9648     -0.00000
     12       6.7446     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2551      1.00000
      2      -2.7153      1.00000
      3      -0.7605      1.00000
      4      -0.0269      1.00000
      5      -0.0165      1.00000
      6       1.2364      1.00000
      7       1.5873      1.00000
      8       2.5172      1.01464
      9       3.7769     -0.00000
     10       4.2949     -0.00000
     11       5.5306     -0.00000
     12       6.6643     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2551      1.00000
      2      -2.7153      1.00000
      3      -0.7605      1.00000
      4      -0.0269      1.00000
      5      -0.0165      1.00000
      6       1.2364      1.00000
      7       1.5873      1.00000
      8       2.5172      1.01464
      9       3.7769     -0.00000
     10       4.2949     -0.00000
     11       5.5305     -0.00000
     12       6.6634     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2551      1.00000
      2      -2.7153      1.00000
      3      -0.7605      1.00000
      4      -0.0269      1.00000
      5      -0.0165      1.00000
      6       1.2364      1.00000
      7       1.5873      1.00000
      8       2.5172      1.01464
      9       3.7769     -0.00000
     10       4.2949     -0.00000
     11       5.5305     -0.00000
     12       6.6634     -0.00000
 Fermi energy:         2.8765016108

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5912      1.00000
      2     -10.0627      1.00000
      3      -8.0221      1.00000
      4      -4.9447      1.00000
      5      -1.7794      1.00000
      6       2.5504      1.02171
      7       4.6219     -0.00000
      8       6.5938     -0.00000
      9       6.8401     -0.00000
     10      10.7913      0.00000
     11      11.0551      0.00000
     12      15.2971      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9818      1.00000
      2      -9.4509      1.00000
      3      -7.4087      1.00000
      4      -4.3203      1.00000
      5      -1.1772      1.00000
      6       3.0967     -0.03274
      7       5.1290     -0.00000
      8       7.0776     -0.00000
      9       7.3097     -0.00000
     10       9.8114      0.00000
     11      10.9178      0.00000
     12      11.2808      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9818      1.00000
      2      -9.4509      1.00000
      3      -7.4087      1.00000
      4      -4.3203      1.00000
      5      -1.1772      1.00000
      6       3.0967     -0.03274
      7       5.1290     -0.00000
      8       7.0776     -0.00000
      9       7.3097     -0.00000
     10       9.8114      0.00000
     11      10.9178      0.00000
     12      11.2808      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9818      1.00000
      2      -9.4509      1.00000
      3      -7.4087      1.00000
      4      -4.3203      1.00000
      5      -1.1772      1.00000
      6       3.0967     -0.03274
      7       5.1290     -0.00000
      8       7.0776     -0.00000
      9       7.3097     -0.00000
     10       9.8114      0.00000
     11      10.9178      0.00000
     12      11.2808      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1520      1.00000
      2      -7.6119      1.00000
      3      -5.5655      1.00000
      4      -2.4538      1.00000
      5       0.5932      1.00000
      6       3.4955     -0.00005
      7       4.7836     -0.00000
      8       5.4536     -0.00000
      9       6.6404     -0.00000
     10       7.1249     -0.00000
     11       8.6124      0.00000
     12       8.9355      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1520      1.00000
      2      -7.6119      1.00000
      3      -5.5655      1.00000
      4      -2.4538      1.00000
      5       0.5932      1.00000
      6       3.4955     -0.00005
      7       4.7836     -0.00000
      8       5.4536     -0.00000
      9       6.6404     -0.00000
     10       7.1249     -0.00000
     11       8.6124      0.00000
     12       8.9355      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1520      1.00000
      2      -7.6119      1.00000
      3      -5.5655      1.00000
      4      -2.4538      1.00000
      5       0.5932      1.00000
      6       3.4955     -0.00005
      7       4.7836     -0.00000
      8       5.4536     -0.00000
      9       6.6404     -0.00000
     10       7.1249     -0.00000
     11       8.6124      0.00000
     12       8.9355      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0912      1.00000
      2      -4.5381      1.00000
      3      -2.5340      1.00000
      4      -1.8214      1.00000
      5      -0.3627      1.00000
      6       0.8535      1.00000
      7       2.0489      1.00000
      8       3.7477     -0.00000
      9       4.9480     -0.00000
     10       7.3920     -0.00000
     11       7.6670     -0.00000
     12       9.5723      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0912      1.00000
      2      -4.5381      1.00000
      3      -2.5340      1.00000
      4      -1.8214      1.00000
      5      -0.3627      1.00000
      6       0.8535      1.00000
      7       2.0489      1.00000
      8       3.7477     -0.00000
      9       4.9480     -0.00000
     10       7.3920     -0.00000
     11       7.6670     -0.00000
     12       9.5965      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0912      1.00000
      2      -4.5381      1.00000
      3      -2.5340      1.00000
      4      -1.8214      1.00000
      5      -0.3627      1.00000
      6       0.8535      1.00000
      7       2.0489      1.00000
      8       3.7477     -0.00000
      9       4.9480     -0.00000
     10       7.3920     -0.00000
     11       7.6670     -0.00000
     12       9.5788      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7624      1.00000
      2      -8.2258      1.00000
      3      -6.1802      1.00000
      4      -3.0738      1.00000
      5       0.0182      1.00000
      6       4.0802     -0.00000
      7       6.0186     -0.00000
      8       7.0575     -0.00000
      9       7.0647     -0.00000
     10       8.3307     -0.00000
     11       8.3724      0.00000
     12       8.5293      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7624      1.00000
      2      -8.2258      1.00000
      3      -6.1802      1.00000
      4      -3.0738      1.00000
      5       0.0182      1.00000
      6       4.0802     -0.00000
      7       6.0186     -0.00000
      8       7.0575     -0.00000
      9       7.0647     -0.00000
     10       8.3311     -0.00000
     11       8.3749      0.00000
     12       8.5204      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7624      1.00000
      2      -8.2258      1.00000
      3      -6.1802      1.00000
      4      -3.0738      1.00000
      5       0.0182      1.00000
      6       4.0802     -0.00000
      7       6.0186     -0.00000
      8       7.0575     -0.00000
      9       7.0647     -0.00000
     10       8.3310     -0.00000
     11       8.3716      0.00000
     12       8.5334      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3187      1.00000
      2      -5.7698      1.00000
      3      -3.7245      1.00000
      4      -0.6630      1.00000
      5       1.1551      1.00000
      6       2.3246      1.00034
      7       3.1510     -0.03266
      8       4.7921     -0.00000
      9       5.1628     -0.00000
     10       6.4327     -0.00000
     11       7.0059     -0.00000
     12       7.9474     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3187      1.00000
      2      -5.7698      1.00000
      3      -3.7245      1.00000
      4      -0.6630      1.00000
      5       1.1551      1.00000
      6       2.3246      1.00034
      7       3.1510     -0.03266
      8       4.7921     -0.00000
      9       5.1628     -0.00000
     10       6.4327     -0.00000
     11       7.0059     -0.00000
     12       7.9474     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3187      1.00000
      2      -5.7698      1.00000
      3      -3.7245      1.00000
      4      -0.6630      1.00000
      5       1.1551      1.00000
      6       2.3246      1.00034
      7       3.1510     -0.03266
      8       4.7921     -0.00000
      9       5.1628     -0.00000
     10       6.4327     -0.00000
     11       7.0059     -0.00000
     12       7.9474     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3187      1.00000
      2      -5.7698      1.00000
      3      -3.7245      1.00000
      4      -0.6630      1.00000
      5       1.1551      1.00000
      6       2.3246      1.00034
      7       3.1510     -0.03266
      8       4.7921     -0.00000
      9       5.1628     -0.00000
     10       6.4327     -0.00000
     11       7.0059     -0.00000
     12       7.9474     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3187      1.00000
      2      -5.7698      1.00000
      3      -3.7245      1.00000
      4      -0.6630      1.00000
      5       1.1551      1.00000
      6       2.3246      1.00034
      7       3.1510     -0.03266
      8       4.7921     -0.00000
      9       5.1628     -0.00000
     10       6.4327     -0.00000
     11       7.0059     -0.00000
     12       7.9474     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3187      1.00000
      2      -5.7698      1.00000
      3      -3.7245      1.00000
      4      -0.6630      1.00000
      5       1.1551      1.00000
      6       2.3246      1.00034
      7       3.1510     -0.03266
      8       4.7921     -0.00000
      9       5.1628     -0.00000
     10       6.4327     -0.00000
     11       7.0059     -0.00000
     12       7.9474     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6553      1.00000
      2      -3.6261      1.00000
      3      -2.1459      1.00000
      4      -2.1039      1.00000
      5      -0.4195      1.00000
      6       0.4762      1.00000
      7       2.9943      0.08440
      8       3.3013     -0.00520
      9       4.7587     -0.00000
     10       5.9598     -0.00000
     11       5.9648     -0.00000
     12       6.7446     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6553      1.00000
      2      -3.6261      1.00000
      3      -2.1459      1.00000
      4      -2.1039      1.00000
      5      -0.4195      1.00000
      6       0.4762      1.00000
      7       2.9943      0.08440
      8       3.3013     -0.00520
      9       4.7587     -0.00000
     10       5.9598     -0.00000
     11       5.9648     -0.00000
     12       6.7446     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6553      1.00000
      2      -3.6261      1.00000
      3      -2.1459      1.00000
      4      -2.1039      1.00000
      5      -0.4195      1.00000
      6       0.4762      1.00000
      7       2.9943      0.08439
      8       3.3013     -0.00520
      9       4.7587     -0.00000
     10       5.9598     -0.00000
     11       5.9648     -0.00000
     12       6.7446     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2551      1.00000
      2      -2.7153      1.00000
      3      -0.7605      1.00000
      4      -0.0269      1.00000
      5      -0.0165      1.00000
      6       1.2364      1.00000
      7       1.5873      1.00000
      8       2.5172      1.01464
      9       3.7769     -0.00000
     10       4.2949     -0.00000
     11       5.5305     -0.00000
     12       6.6634     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2551      1.00000
      2      -2.7153      1.00000
      3      -0.7605      1.00000
      4      -0.0269      1.00000
      5      -0.0165      1.00000
      6       1.2364      1.00000
      7       1.5873      1.00000
      8       2.5172      1.01464
      9       3.7769     -0.00000
     10       4.2949     -0.00000
     11       5.5305     -0.00000
     12       6.6634     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2551      1.00000
      2      -2.7153      1.00000
      3      -0.7605      1.00000
      4      -0.0269      1.00000
      5      -0.0165      1.00000
      6       1.2364      1.00000
      7       1.5873      1.00000
      8       2.5172      1.01464
      9       3.7769     -0.00000
     10       4.2949     -0.00000
     11       5.5305     -0.00000
     12       6.6634     -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  23.551   0.000  -0.004   0.000   0.000  -0.013   0.000
  0.000   0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.003  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.013  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 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  23.551   0.000  -0.004   0.000   0.000  -0.013   0.000
  0.000   0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.003  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.013  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.466 -61.679  -0.000  -0.093  -0.000   0.000  -0.025   0.000
-61.679  32.948   0.000   0.040   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.141   0.000  -0.000  -0.332  -0.000   0.000
 -0.093   0.040   0.000   1.702   0.000  -0.000  -0.262  -0.000
 -0.000   0.000  -0.000   0.000   2.141   0.000  -0.000  -0.332
  0.000  -0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.025   0.015  -0.000  -0.262  -0.000   0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.332  -0.000   0.000   0.052
 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     27.5995: real time     27.7888
    FORNL :  cpu time      0.3090: real time      0.3136
    FORCOR:  cpu time      1.8782: real time      1.8887
    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
 -----------------------------------------------------------------------------------------------
   -.142E-05 -.153E-05 0.162E+03   0.533E-13 0.315E-13 -.161E+03   0.179E-05 0.114E-05 -.138E+01
   -.720E-05 -.694E-05 0.548E+02   -.183E-12 -.105E-12 -.552E+02   0.699E-05 0.773E-05 0.333E+00
   -.307E-05 -.176E-05 -.550E+02   0.179E-12 0.106E-12 0.553E+02   0.322E-05 0.212E-05 -.305E+00
   0.163E-05 0.325E-05 -.162E+03   -.485E-13 -.280E-13 0.161E+03   -.165E-05 -.226E-05 0.134E+01
 -----------------------------------------------------------------------------------------------
   -.101E-04 -.708E-05 -.949E-03   0.721E-15 0.484E-14 0.000E+00   0.104E-04 0.872E-05 -.316E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001     -0.000000     -0.009835
      1.42873      0.82488      2.28775        -0.000001      0.000000      0.009361
      2.85746      1.64976      4.49048         0.000001      0.000000      0.008411
      0.00000      0.00000      6.78385        -0.000001      0.000000     -0.007936
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002     -0.004641


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.95541340 eV

  energy  without entropy=      -10.96523050  energy(sigma->0) =      -10.95868577
 
 d Force = 0.2135702E-04[ 0.174E-04, 0.253E-04]  d Energy = 0.3146120E-04-0.101E-04
 d Force = 0.1211349E+00[ 0.121E+00, 0.121E+00]  d Ewald  = 0.1211349E+00-0.473E-09


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


    POTLOK:  cpu time      1.8838: real time      1.8945


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.107E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.3431
 eigenvalue spectrum of G is  7.3431


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


    WAVPRE:  cpu time      0.0053: real time      0.0922
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0210: real time      0.0211
    POTLOK:  cpu time      1.8817: real time      1.8927
    EDDIAG:  cpu time     37.3879: real time     37.6890
    CHARGE:  cpu time      0.0985: real time      0.0996
 writing wavefunctions
     LOOP+:  cpu time    306.0356: real time    309.0773


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


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2409: real time      1.2461
    TRIAL :  cpu time     37.4830: real time     37.7990
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0982: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time     39.4695: real time     39.7982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3589993E-03  (-0.1587604E-03)
 number of electron      12.0000000 magnetization      -0.0000040
 augmentation part        0.0010701 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.32258005
  -Hartree energ DENC   =      -549.71635206
  -exchange      EXHF   =        26.90026463
  -V(xc)+E(xc)   XCENC  =       -66.78211897
  PAW double counting   =     80912.61366132   -80831.86859909
  entropy T*S    EENTRO =         0.00981189
  eigenvalues    EBANDS =       -35.34373210
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95504935 eV

  energy without entropy =      -10.96486124  energy(sigma->0) =      -10.95831998
  exchange ACFDT corr.  =         0.00402835  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6438: real time      0.6491
    SETDIJ:  cpu time      1.2409: real time      1.2463
    TRIAL :  cpu time     37.4837: real time     37.7985
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0979: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     39.4683: real time     39.7948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286304E-03  (-0.1429979E-03)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part        0.0010731 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.32258005
  -Hartree energ DENC   =      -549.64944724
  -exchange      EXHF   =        26.89974311
  -V(xc)+E(xc)   XCENC  =       -66.78228782
  PAW double counting   =     80914.90470615   -80834.15962896
  entropy T*S    EENTRO =         0.00981077
  eigenvalues    EBANDS =       -35.41008831
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95517798 eV

  energy without entropy =      -10.96498875  energy(sigma->0) =      -10.95844824
  exchange ACFDT corr.  =         0.00402542  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6428: real time      0.6484
    SETDIJ:  cpu time      1.2380: real time      1.2433
    TRIAL :  cpu time     37.5410: real time     37.8575
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0990: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time     39.5230: real time     39.8514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1162883E-03  (-0.1002189E-03)
 number of electron      12.0000000 magnetization      -0.0000038
 augmentation part        0.0010745 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.32258005
  -Hartree energ DENC   =      -549.59584157
  -exchange      EXHF   =        26.89925612
  -V(xc)+E(xc)   XCENC  =       -66.78244583
  PAW double counting   =     80918.93192313   -80838.18684204
  entropy T*S    EENTRO =         0.00981133
  eigenvalues    EBANDS =       -35.46316806
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95529427 eV

  energy without entropy =      -10.96510560  energy(sigma->0) =      -10.95856471
  exchange ACFDT corr.  =         0.00402324  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.6425: real time      0.6481
    SETDIJ:  cpu time      1.2390: real time      1.2443
    TRIAL :  cpu time     37.5646: real time     37.8808
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0990: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time     39.5469: real time     39.8750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7718228E-04  (-0.4972040E-04)
 number of electron      12.0000000 magnetization      -0.0000037
 augmentation part        0.0010750 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.32258005
  -Hartree energ DENC   =      -549.58840196
  -exchange      EXHF   =        26.89906963
  -V(xc)+E(xc)   XCENC  =       -66.78250595
  PAW double counting   =     80923.79809358   -80843.05299467
  entropy T*S    EENTRO =         0.00981280
  eigenvalues    EBANDS =       -35.47045661
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95537145 eV

  energy without entropy =      -10.96518425  energy(sigma->0) =      -10.95864238
  exchange ACFDT corr.  =         0.00402327  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6492
    SETDIJ:  cpu time      1.2409: real time      1.2462
    TRIAL :  cpu time     37.4795: real time     37.7954
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0984: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time     39.4643: real time     39.7921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3707442E-04  (-0.2325046E-04)
 number of electron      12.0000000 magnetization      -0.0000036
 augmentation part        0.0010761 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.32258005
  -Hartree energ DENC   =      -549.60829653
  -exchange      EXHF   =        26.89911713
  -V(xc)+E(xc)   XCENC  =       -66.78248824
  PAW double counting   =     80929.54033256   -80848.79523772
  entropy T*S    EENTRO =         0.00981399
  eigenvalues    EBANDS =       -35.45066173
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95540852 eV

  energy without entropy =      -10.96522252  energy(sigma->0) =      -10.95867986
  exchange ACFDT corr.  =         0.00402470  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6490
    SETDIJ:  cpu time      1.2419: real time      1.2471
    TRIAL :  cpu time     37.5221: real time     37.8387
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0988: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time     39.5081: real time     39.8365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1699060E-04  (-0.1018904E-04)
 number of electron      12.0000000 magnetization      -0.0000035
 augmentation part        0.0010779 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.32258005
  -Hartree energ DENC   =      -549.62669161
  -exchange      EXHF   =        26.89922767
  -V(xc)+E(xc)   XCENC  =       -66.78245045
  PAW double counting   =     80936.19056159   -80855.44548991
  entropy T*S    EENTRO =         0.00981443
  eigenvalues    EBANDS =       -35.43241000
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95542551 eV

  energy without entropy =      -10.96523995  energy(sigma->0) =      -10.95869699
  exchange ACFDT corr.  =         0.00402609  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2404: real time      1.2458
    TRIAL :  cpu time     37.4329: real time     37.7478
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     37.3305: real time     37.6311
    CHARGE:  cpu time      0.0979: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time     76.7474: real time     77.3749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7686365E-05  (-0.6131181E-05)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part        0.0010800 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       318.32258005
  -Hartree energ DENC   =      -549.63153117
  -exchange      EXHF   =        26.89929290
  -V(xc)+E(xc)   XCENC  =       -66.78242802
  PAW double counting   =     80942.84129532   -80862.09626170
  entropy T*S    EENTRO =         0.00981439
  eigenvalues    EBANDS =       -35.42762681
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.95543320 eV

  energy without entropy =      -10.96524759  energy(sigma->0) =      -10.95870466
  exchange ACFDT corr.  =         0.00402676  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0258


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3854       2 -70.2716       3 -70.2699       4 -70.3802
 
 
 
 E-fermi :   2.8756     XC(G=0):  -4.7270     alpha+bet : -8.1680

 Fermi energy:         2.8755686400

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5871      1.00000
      2     -10.0606      1.00000
      3      -8.0208      1.00000
      4      -4.9450      1.00000
      5      -1.7791      1.00000
      6       2.5491      1.02157
      7       4.6197     -0.00000
      8       6.5927     -0.00000
      9       6.8375     -0.00000
     10      10.7898      0.00000
     11      11.0539      0.00000
     12      15.2966      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9777      1.00000
      2      -9.4488      1.00000
      3      -7.4074      1.00000
      4      -4.3206      1.00000
      5      -1.1769      1.00000
      6       3.0955     -0.03261
      7       5.1269     -0.00000
      8       7.0766     -0.00000
      9       7.3072     -0.00000
     10       9.8149      0.00000
     11      10.9183      0.00000
     12      11.2795      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9777      1.00000
      2      -9.4488      1.00000
      3      -7.4074      1.00000
      4      -4.3206      1.00000
      5      -1.1769      1.00000
      6       3.0955     -0.03261
      7       5.1269     -0.00000
      8       7.0766     -0.00000
      9       7.3072     -0.00000
     10       9.8149      0.00000
     11      10.9183      0.00000
     12      11.2795      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9777      1.00000
      2      -9.4488      1.00000
      3      -7.4074      1.00000
      4      -4.3206      1.00000
      5      -1.1769      1.00000
      6       3.0955     -0.03261
      7       5.1269     -0.00000
      8       7.0766     -0.00000
      9       7.3072     -0.00000
     10       9.8149      0.00000
     11      10.9183      0.00000
     12      11.2795      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1478      1.00000
      2      -7.6098      1.00000
      3      -5.5641      1.00000
      4      -2.4541      1.00000
      5       0.5935      1.00000
      6       3.4989     -0.00005
      7       4.7839     -0.00000
      8       5.4548     -0.00000
      9       6.6390     -0.00000
     10       7.1256     -0.00000
     11       8.6113      0.00000
     12       8.9332      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1478      1.00000
      2      -7.6098      1.00000
      3      -5.5641      1.00000
      4      -2.4540      1.00000
      5       0.5935      1.00000
      6       3.4989     -0.00005
      7       4.7839     -0.00000
      8       5.4548     -0.00000
      9       6.6390     -0.00000
     10       7.1256     -0.00000
     11       8.6113      0.00000
     12       8.9332      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1478      1.00000
      2      -7.6098      1.00000
      3      -5.5641      1.00000
      4      -2.4541      1.00000
      5       0.5935      1.00000
      6       3.4989     -0.00005
      7       4.7839     -0.00000
      8       5.4548     -0.00000
      9       6.6390     -0.00000
     10       7.1256     -0.00000
     11       8.6113      0.00000
     12       8.9332      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.5359      1.00000
      3      -2.5324      1.00000
      4      -1.8173      1.00000
      5      -0.3608      1.00000
      6       0.8537      1.00000
      7       2.0501      1.00000
      8       3.7480     -0.00000
      9       4.9479     -0.00000
     10       7.3911     -0.00000
     11       7.6672     -0.00000
     12       9.6086      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.5359      1.00000
      3      -2.5324      1.00000
      4      -1.8173      1.00000
      5      -0.3608      1.00000
      6       0.8537      1.00000
      7       2.0501      1.00000
      8       3.7480     -0.00000
      9       4.9479     -0.00000
     10       7.3911     -0.00000
     11       7.6672     -0.00000
     12       9.6099      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.5359      1.00000
      3      -2.5324      1.00000
      4      -1.8173      1.00000
      5      -0.3608      1.00000
      6       0.8537      1.00000
      7       2.0501      1.00000
      8       3.7480     -0.00000
      9       4.9479     -0.00000
     10       7.3911     -0.00000
     11       7.6672     -0.00000
     12       9.6113      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7583      1.00000
      2      -8.2237      1.00000
      3      -6.1788      1.00000
      4      -3.0740      1.00000
      5       0.0185      1.00000
      6       4.0794     -0.00000
      7       6.0174     -0.00000
      8       7.0600     -0.00000
      9       7.0675     -0.00000
     10       8.3306     -0.00000
     11       8.3737      0.00000
     12       8.5206      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7583      1.00000
      2      -8.2237      1.00000
      3      -6.1788      1.00000
      4      -3.0740      1.00000
      5       0.0185      1.00000
      6       4.0794     -0.00000
      7       6.0174     -0.00000
      8       7.0600     -0.00000
      9       7.0675     -0.00000
     10       8.3306     -0.00000
     11       8.3737      0.00000
     12       8.5206      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7583      1.00000
      2      -8.2237      1.00000
      3      -6.1788      1.00000
      4      -3.0740      1.00000
      5       0.0185      1.00000
      6       4.0794     -0.00000
      7       6.0174     -0.00000
      8       7.0600     -0.00000
      9       7.0675     -0.00000
     10       8.3306     -0.00000
     11       8.3737      0.00000
     12       8.5206      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3145      1.00000
      2      -5.7677      1.00000
      3      -3.7230      1.00000
      4      -0.6630      1.00000
      5       1.1589      1.00000
      6       2.3257      1.00035
      7       3.1524     -0.03238
      8       4.7936     -0.00000
      9       5.1661     -0.00000
     10       6.4331     -0.00000
     11       7.0064     -0.00000
     12       7.9473     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3145      1.00000
      2      -5.7677      1.00000
      3      -3.7230      1.00000
      4      -0.6630      1.00000
      5       1.1589      1.00000
      6       2.3257      1.00035
      7       3.1524     -0.03238
      8       4.7936     -0.00000
      9       5.1661     -0.00000
     10       6.4331     -0.00000
     11       7.0064     -0.00000
     12       7.9473     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3145      1.00000
      2      -5.7677      1.00000
      3      -3.7230      1.00000
      4      -0.6630      1.00000
      5       1.1589      1.00000
      6       2.3257      1.00035
      7       3.1524     -0.03238
      8       4.7936     -0.00000
      9       5.1661     -0.00000
     10       6.4331     -0.00000
     11       7.0064     -0.00000
     12       7.9473     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3145      1.00000
      2      -5.7677      1.00000
      3      -3.7230      1.00000
      4      -0.6630      1.00000
      5       1.1589      1.00000
      6       2.3257      1.00035
      7       3.1525     -0.03238
      8       4.7936     -0.00000
      9       5.1661     -0.00000
     10       6.4331     -0.00000
     11       7.0064     -0.00000
     12       7.9473     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3145      1.00000
      2      -5.7677      1.00000
      3      -3.7230      1.00000
      4      -0.6630      1.00000
      5       1.1589      1.00000
      6       2.3257      1.00035
      7       3.1524     -0.03238
      8       4.7936     -0.00000
      9       5.1661     -0.00000
     10       6.4331     -0.00000
     11       7.0064     -0.00000
     12       7.9473     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3145      1.00000
      2      -5.7677      1.00000
      3      -3.7230      1.00000
      4      -0.6630      1.00000
      5       1.1589      1.00000
      6       2.3257      1.00035
      7       3.1524     -0.03238
      8       4.7936     -0.00000
      9       5.1661     -0.00000
     10       6.4331     -0.00000
     11       7.0064     -0.00000
     12       7.9473     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6511      1.00000
      2      -3.6219      1.00000
      3      -2.1434      1.00000
      4      -2.1018      1.00000
      5      -0.4180      1.00000
      6       0.4774      1.00000
      7       2.9942      0.08340
      8       3.3018     -0.00516
      9       4.7618     -0.00000
     10       5.9605     -0.00000
     11       5.9653     -0.00000
     12       6.7457     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6511      1.00000
      2      -3.6219      1.00000
      3      -2.1434      1.00000
      4      -2.1018      1.00000
      5      -0.4180      1.00000
      6       0.4774      1.00000
      7       2.9942      0.08340
      8       3.3018     -0.00516
      9       4.7618     -0.00000
     10       5.9605     -0.00000
     11       5.9653     -0.00000
     12       6.7457     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6511      1.00000
      2      -3.6219      1.00000
      3      -2.1434      1.00000
      4      -2.1018      1.00000
      5      -0.4180      1.00000
      6       0.4774      1.00000
      7       2.9942      0.08340
      8       3.3018     -0.00516
      9       4.7618     -0.00000
     10       5.9605     -0.00000
     11       5.9653     -0.00000
     12       6.7457     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2510      1.00000
      2      -2.7131      1.00000
      3      -0.7589      1.00000
      4      -0.0227      1.00000
      5      -0.0124      1.00000
      6       1.2386      1.00000
      7       1.5891      1.00000
      8       2.5179      1.01485
      9       3.7777     -0.00000
     10       4.2959     -0.00000
     11       5.5308     -0.00000
     12       6.6639     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2510      1.00000
      2      -2.7131      1.00000
      3      -0.7589      1.00000
      4      -0.0227      1.00000
      5      -0.0124      1.00000
      6       1.2386      1.00000
      7       1.5891      1.00000
      8       2.5179      1.01485
      9       3.7777     -0.00000
     10       4.2959     -0.00000
     11       5.5308     -0.00000
     12       6.6629     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2510      1.00000
      2      -2.7131      1.00000
      3      -0.7589      1.00000
      4      -0.0227      1.00000
      5      -0.0124      1.00000
      6       1.2386      1.00000
      7       1.5891      1.00000
      8       2.5179      1.01485
      9       3.7777     -0.00000
     10       4.2959     -0.00000
     11       5.5308     -0.00000
     12       6.6629     -0.00000
 Fermi energy:         2.8755686400

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5871      1.00000
      2     -10.0606      1.00000
      3      -8.0208      1.00000
      4      -4.9450      1.00000
      5      -1.7791      1.00000
      6       2.5491      1.02157
      7       4.6197     -0.00000
      8       6.5927     -0.00000
      9       6.8375     -0.00000
     10      10.7898      0.00000
     11      11.0539      0.00000
     12      15.3009      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9777      1.00000
      2      -9.4488      1.00000
      3      -7.4074      1.00000
      4      -4.3206      1.00000
      5      -1.1769      1.00000
      6       3.0955     -0.03260
      7       5.1269     -0.00000
      8       7.0766     -0.00000
      9       7.3072     -0.00000
     10       9.8149      0.00000
     11      10.9183      0.00000
     12      11.2795      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9777      1.00000
      2      -9.4488      1.00000
      3      -7.4074      1.00000
      4      -4.3206      1.00000
      5      -1.1769      1.00000
      6       3.0955     -0.03260
      7       5.1269     -0.00000
      8       7.0766     -0.00000
      9       7.3072     -0.00000
     10       9.8149      0.00000
     11      10.9183      0.00000
     12      11.2795      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.9777      1.00000
      2      -9.4488      1.00000
      3      -7.4074      1.00000
      4      -4.3206      1.00000
      5      -1.1769      1.00000
      6       3.0955     -0.03260
      7       5.1269     -0.00000
      8       7.0766     -0.00000
      9       7.3072     -0.00000
     10       9.8149      0.00000
     11      10.9183      0.00000
     12      11.2795      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1478      1.00000
      2      -7.6098      1.00000
      3      -5.5641      1.00000
      4      -2.4541      1.00000
      5       0.5935      1.00000
      6       3.4989     -0.00005
      7       4.7839     -0.00000
      8       5.4548     -0.00000
      9       6.6390     -0.00000
     10       7.1256     -0.00000
     11       8.6113      0.00000
     12       8.9332      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1478      1.00000
      2      -7.6098      1.00000
      3      -5.5641      1.00000
      4      -2.4541      1.00000
      5       0.5935      1.00000
      6       3.4989     -0.00005
      7       4.7839     -0.00000
      8       5.4548     -0.00000
      9       6.6390     -0.00000
     10       7.1256     -0.00000
     11       8.6113      0.00000
     12       8.9332      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1478      1.00000
      2      -7.6098      1.00000
      3      -5.5641      1.00000
      4      -2.4541      1.00000
      5       0.5935      1.00000
      6       3.4989     -0.00005
      7       4.7839     -0.00000
      8       5.4548     -0.00000
      9       6.6390     -0.00000
     10       7.1256     -0.00000
     11       8.6113      0.00000
     12       8.9332      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.5359      1.00000
      3      -2.5324      1.00000
      4      -1.8173      1.00000
      5      -0.3608      1.00000
      6       0.8537      1.00000
      7       2.0501      1.00000
      8       3.7480     -0.00000
      9       4.9479     -0.00000
     10       7.3911     -0.00000
     11       7.6672     -0.00000
     12       9.5665      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.5359      1.00000
      3      -2.5324      1.00000
      4      -1.8173      1.00000
      5      -0.3608      1.00000
      6       0.8537      1.00000
      7       2.0501      1.00000
      8       3.7480     -0.00000
      9       4.9479     -0.00000
     10       7.3911     -0.00000
     11       7.6672     -0.00000
     12       9.5957      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.0870      1.00000
      2      -4.5359      1.00000
      3      -2.5324      1.00000
      4      -1.8173      1.00000
      5      -0.3608      1.00000
      6       0.8537      1.00000
      7       2.0501      1.00000
      8       3.7480     -0.00000
      9       4.9479     -0.00000
     10       7.3911     -0.00000
     11       7.6672     -0.00000
     12       9.5742      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7583      1.00000
      2      -8.2237      1.00000
      3      -6.1788      1.00000
      4      -3.0741      1.00000
      5       0.0185      1.00000
      6       4.0794     -0.00000
      7       6.0174     -0.00000
      8       7.0600     -0.00000
      9       7.0675     -0.00000
     10       8.3303     -0.00000
     11       8.3721      0.00000
     12       8.5306      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.7583      1.00000
      2      -8.2237      1.00000
      3      -6.1788      1.00000
      4      -3.0741      1.00000
      5       0.0185      1.00000
      6       4.0794     -0.00000
      7       6.0174     -0.00000
      8       7.0600     -0.00000
      9       7.0675     -0.00000
     10       8.3305     -0.00000
     11       8.3742      0.00000
     12       8.5224      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.7583      1.00000
      2      -8.2237      1.00000
      3      -6.1788      1.00000
      4      -3.0741      1.00000
      5       0.0185      1.00000
      6       4.0794     -0.00000
      7       6.0174     -0.00000
      8       7.0600     -0.00000
      9       7.0675     -0.00000
     10       8.3305     -0.00000
     11       8.3715      0.00000
     12       8.5344      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3145      1.00000
      2      -5.7677      1.00000
      3      -3.7231      1.00000
      4      -0.6630      1.00000
      5       1.1589      1.00000
      6       2.3257      1.00035
      7       3.1524     -0.03238
      8       4.7936     -0.00000
      9       5.1661     -0.00000
     10       6.4331     -0.00000
     11       7.0064     -0.00000
     12       7.9473     -0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3145      1.00000
      2      -5.7677      1.00000
      3      -3.7231      1.00000
      4      -0.6630      1.00000
      5       1.1589      1.00000
      6       2.3257      1.00035
      7       3.1524     -0.03238
      8       4.7936     -0.00000
      9       5.1661     -0.00000
     10       6.4331     -0.00000
     11       7.0064     -0.00000
     12       7.9473     -0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3145      1.00000
      2      -5.7677      1.00000
      3      -3.7231      1.00000
      4      -0.6630      1.00000
      5       1.1589      1.00000
      6       2.3257      1.00035
      7       3.1524     -0.03238
      8       4.7936     -0.00000
      9       5.1661     -0.00000
     10       6.4331     -0.00000
     11       7.0064     -0.00000
     12       7.9473     -0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3145      1.00000
      2      -5.7677      1.00000
      3      -3.7231      1.00000
      4      -0.6630      1.00000
      5       1.1589      1.00000
      6       2.3257      1.00035
      7       3.1524     -0.03238
      8       4.7936     -0.00000
      9       5.1661     -0.00000
     10       6.4331     -0.00000
     11       7.0064     -0.00000
     12       7.9473     -0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3145      1.00000
      2      -5.7677      1.00000
      3      -3.7231      1.00000
      4      -0.6630      1.00000
      5       1.1589      1.00000
      6       2.3257      1.00035
      7       3.1524     -0.03238
      8       4.7936     -0.00000
      9       5.1661     -0.00000
     10       6.4331     -0.00000
     11       7.0064     -0.00000
     12       7.9473     -0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3145      1.00000
      2      -5.7677      1.00000
      3      -3.7231      1.00000
      4      -0.6630      1.00000
      5       1.1589      1.00000
      6       2.3257      1.00035
      7       3.1524     -0.03238
      8       4.7936     -0.00000
      9       5.1661     -0.00000
     10       6.4331     -0.00000
     11       7.0064     -0.00000
     12       7.9473     -0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.6511      1.00000
      2      -3.6219      1.00000
      3      -2.1434      1.00000
      4      -2.1018      1.00000
      5      -0.4180      1.00000
      6       0.4774      1.00000
      7       2.9942      0.08343
      8       3.3018     -0.00516
      9       4.7618     -0.00000
     10       5.9605     -0.00000
     11       5.9653     -0.00000
     12       6.7457     -0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6511      1.00000
      2      -3.6219      1.00000
      3      -2.1434      1.00000
      4      -2.1018      1.00000
      5      -0.4180      1.00000
      6       0.4774      1.00000
      7       2.9942      0.08343
      8       3.3018     -0.00516
      9       4.7618     -0.00000
     10       5.9605     -0.00000
     11       5.9653     -0.00000
     12       6.7457     -0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6511      1.00000
      2      -3.6219      1.00000
      3      -2.1434      1.00000
      4      -2.1018      1.00000
      5      -0.4180      1.00000
      6       0.4774      1.00000
      7       2.9942      0.08342
      8       3.3018     -0.00516
      9       4.7618     -0.00000
     10       5.9605     -0.00000
     11       5.9653     -0.00000
     12       6.7457     -0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2510      1.00000
      2      -2.7131      1.00000
      3      -0.7589      1.00000
      4      -0.0227      1.00000
      5      -0.0124      1.00000
      6       1.2386      1.00000
      7       1.5891      1.00000
      8       2.5179      1.01485
      9       3.7777     -0.00000
     10       4.2959     -0.00000
     11       5.5308     -0.00000
     12       6.6629     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.2510      1.00000
      2      -2.7131      1.00000
      3      -0.7589      1.00000
      4      -0.0227      1.00000
      5      -0.0124      1.00000
      6       1.2386      1.00000
      7       1.5891      1.00000
      8       2.5179      1.01485
      9       3.7777     -0.00000
     10       4.2959     -0.00000
     11       5.5308     -0.00000
     12       6.6629     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.2510      1.00000
      2      -2.7131      1.00000
      3      -0.7589      1.00000
      4      -0.0227      1.00000
      5      -0.0124      1.00000
      6       1.2386      1.00000
      7       1.5891      1.00000
      8       2.5179      1.01485
      9       3.7777     -0.00000
     10       4.2959     -0.00000
     11       5.5308     -0.00000
     12       6.6629     -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  23.551  -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   5.471  -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  15.774   0.000   0.000
 -0.007  -0.013  -0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 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  23.551   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   5.471  -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  15.774  -0.000   0.000
 -0.007  -0.013  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.437 -61.662  -0.000  -0.101  -0.000   0.000  -0.023   0.000
-61.662  32.938   0.000   0.044   0.000  -0.000   0.014  -0.000
 -0.000   0.000   2.140  -0.000  -0.000  -0.332   0.000   0.000
 -0.101   0.044  -0.000   1.698   0.000  -0.000  -0.261  -0.000
 -0.000   0.000  -0.000   0.000   2.140   0.000  -0.000  -0.332
  0.000  -0.000  -0.332  -0.000   0.000   0.051   0.000  -0.000
 -0.023   0.014   0.000  -0.261  -0.000   0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.332  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   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     27.5621: real time     27.7532
    FORNL :  cpu time      0.3080: real time      0.3127
    FORCOR:  cpu time      1.8756: real time      1.8863
    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
 -----------------------------------------------------------------------------------------------
   -.388E-05 0.457E-05 0.162E+03   0.525E-13 0.309E-13 -.161E+03   0.498E-05 -.527E-05 -.136E+01
   -.192E-04 -.146E-04 0.549E+02   -.180E-12 -.106E-12 -.552E+02   0.197E-04 0.157E-04 0.322E+00
   -.546E-05 -.106E-04 -.549E+02   0.176E-12 0.113E-12 0.552E+02   0.631E-05 0.115E-04 -.319E+00
   0.386E-05 0.325E-06 -.162E+03   -.479E-13 -.325E-13 0.161E+03   -.421E-05 0.208E-06 0.136E+01
 -----------------------------------------------------------------------------------------------
   -.247E-04 -.207E-04 0.225E-02   0.721E-15 0.484E-14 0.284E-13   0.268E-04 0.222E-04 -.891E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001     -0.000001      0.001894
      1.42873      0.82488      2.29090        -0.000001      0.000000      0.001908
      2.85746      1.64976      4.49421         0.000001      0.000000     -0.001158
      0.00000      0.00000      6.78528        -0.000001      0.000000     -0.002645
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000002      0.000622


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.95543320 eV

  energy  without entropy=      -10.96524759  energy(sigma->0) =      -10.95870466
 
 d Force = 0.2375754E-04[-0.206E-05, 0.496E-04]  d Energy = 0.1980428E-04 0.395E-05
 d Force = 0.2606864E+00[ 0.260E+00, 0.261E+00]  d Ewald  = 0.2606864E+00-0.101E-07


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


    POTLOK:  cpu time      1.8820: real time      1.8924


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.578E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.1135
 eigenvalue spectrum of G is  6.1135


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    345.4641: real time    348.6010
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    47692. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        958. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       3687. kBytes
   wavefun   :       4203. kBytes
   fock_wrk  :       2030. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     8896.079
                            User time (sec):     8404.291
                          System time (sec):      491.788
                         Elapsed time (sec):     8977.351
  
                   Maximum memory used (kb):      261868.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        88989
                          Major page faults:          136
                 Voluntary context switches:         1770
