 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:26:08
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

 POTCAR:    PAW_PBE Al 04Jan2001                  
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =    53.5387 eV,    3.9350 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al 04Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)                               
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.052                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.939    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.966    radius for radial grids                                                     
   RDEPT  =    1.856    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -7.7528455     23  1.900                                                                 
     0     -3.3096929     23  1.900                                                                 
     1     -2.7120682     23  1.900                                                                 
     1     13.6058260     23  1.900                                                                 
     2     -2.7211652      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Al 04Jan2001                  :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
 
 
 POSCAR: Al
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


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

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


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

                                     Primitive cell                                     

  volume of cell :     136.7027

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569

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

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

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

 
 
 KPOINTS: Automatic Mesh                          

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

 Generating k-lattice:

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

  Length of vectors
     0.057728624  0.057728624  0.051726569

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

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


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




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

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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.66  4.66 31.53*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.187E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      15.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     53    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      27.34       184.50
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.783754  1.481079  8.357645  0.614270
  Thomas-Fermi vector in A             =   1.887746
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=normal    Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   FOCKCORR=     1    mode to apply convergence corrections
   LFOCKACE=     T    use Adeptively-Compressed-Exchange operator
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.5000 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.5000 LDA exchange part
   AGGAX   =    0.5000 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    0.0000 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


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

  length of vectors

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


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


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

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

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


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 14; NGY = 14; NGZ = 96

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

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

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

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

   base      :      30000. kBytes
   nonl-proj :       1108. kBytes
   fftplans  :       4459. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:        271. kBytes
   wavefun   :       6489. kBytes
 
     INWAV:  cpu time      0.1836: real time      0.1852
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 63
  (NGX  = 40   NGY  = 40   NGZ  =252)
  gives a total of   5103 points

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


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


 Maximum index for augmentation-charges         7066 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0021: real time      0.0021


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      1.2590: real time      1.2688
    SETDIJ:  cpu time      1.2466: real time      1.2526
    TRIAL :  cpu time     71.1211: real time     71.8067
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1145: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     73.7438: real time     74.4865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1292046E+02  (-0.1554628E+00)
 number of electron      15.0000000 magnetization       0.0000239
 augmentation part       -0.2070160 magnetization       0.0000089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.91627737
  -exchange      EXHF   =        33.32408663
  -V(xc)+E(xc)   XCENC  =       -83.62731912
  PAW double counting   =       431.39573734     -330.45958673
  entropy T*S    EENTRO =        -0.00911113
  eigenvalues    EBANDS =       -32.82652968
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.92045608 eV

  energy without entropy =      -12.91134495  energy(sigma->0) =      -12.91741904
  exchange ACFDT corr.  =        -0.01563536  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7313
    SETDIJ:  cpu time      1.2376: real time      1.2447
    TRIAL :  cpu time     71.1580: real time     71.9562
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1128: real time      0.1142
    --------------------------------------------
      LOOP:  cpu time     73.2337: real time     74.0482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1435461E+00  (-0.1930371E+00)
 number of electron      15.0000000 magnetization       0.0000201
 augmentation part       -0.1794187 magnetization       0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.59304028
  -exchange      EXHF   =        33.33269630
  -V(xc)+E(xc)   XCENC  =       -83.60114707
  PAW double counting   =       636.54221172     -535.58732157
  entropy T*S    EENTRO =        -0.00912619
  eigenvalues    EBANDS =       -33.34711932
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.06400219 eV

  energy without entropy =      -13.05487600  energy(sigma->0) =      -13.06096012
  exchange ACFDT corr.  =        -0.01527216  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7315
    SETDIJ:  cpu time      1.2337: real time      1.2408
    TRIAL :  cpu time     70.8587: real time     71.5494
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1121: real time      0.1133
    --------------------------------------------
      LOOP:  cpu time     72.9305: real time     73.6373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731925E+00  (-0.1731743E+00)
 number of electron      15.0000000 magnetization       0.0000065
 augmentation part       -0.1509239 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.39301702
  -exchange      EXHF   =        33.34658849
  -V(xc)+E(xc)   XCENC  =       -83.56628402
  PAW double counting   =      1237.14472960    -1136.16641488
  entropy T*S    EENTRO =        -0.00962932
  eigenvalues    EBANDS =       -33.79249981
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.23719467 eV

  energy without entropy =      -13.22756536  energy(sigma->0) =      -13.23398490
  exchange ACFDT corr.  =        -0.01517707  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7310
    SETDIJ:  cpu time      1.2363: real time      1.2419
    TRIAL :  cpu time     70.6098: real time     71.2672
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1130: real time      0.1143
    --------------------------------------------
      LOOP:  cpu time     72.6861: real time     73.3571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1546737E+00  (-0.1432350E+00)
 number of electron      15.0000000 magnetization      -0.0000177
 augmentation part       -0.1249321 magnetization      -0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.38504287
  -exchange      EXHF   =        33.36208364
  -V(xc)+E(xc)   XCENC  =       -83.53503531
  PAW double counting   =      2621.78974387    -2520.79244396
  entropy T*S    EENTRO =        -0.01043813
  eigenvalues    EBANDS =       -34.02037355
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.39186834 eV

  energy without entropy =      -13.38143021  energy(sigma->0) =      -13.38838896
  exchange ACFDT corr.  =        -0.01547077  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7298
    SETDIJ:  cpu time      1.2270: real time      1.2329
    TRIAL :  cpu time     70.9884: real time     71.6375
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1136: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time     73.0543: real time     73.7170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294678E+00  (-0.1187788E+00)
 number of electron      15.0000000 magnetization      -0.0000523
 augmentation part       -0.1023958 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.46478809
  -exchange      EXHF   =        33.37528664
  -V(xc)+E(xc)   XCENC  =       -83.51434420
  PAW double counting   =      5244.53254879    -5143.52527415
  entropy T*S    EENTRO =        -0.01128926
  eigenvalues    EBANDS =       -34.11315615
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.52133613 eV

  energy without entropy =      -13.51004687  energy(sigma->0) =      -13.51757304
  exchange ACFDT corr.  =        -0.01595617  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7307
    SETDIJ:  cpu time      1.2383: real time      1.2441
    TRIAL :  cpu time     71.1802: real time     71.8340
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1132: real time      0.1145
    --------------------------------------------
      LOOP:  cpu time     73.2578: real time     73.9250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081471E+00  (-0.9710991E-01)
 number of electron      15.0000000 magnetization      -0.0000961
 augmentation part       -0.0829226 magnetization      -0.0000203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.56731516
  -exchange      EXHF   =        33.38338610
  -V(xc)+E(xc)   XCENC  =       -83.50558403
  PAW double counting   =      9486.10424405    -9385.09664639
  entropy T*S    EENTRO =        -0.01202559
  eigenvalues    EBANDS =       -34.13510767
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.62948320 eV

  energy without entropy =      -13.61745761  energy(sigma->0) =      -13.62547467
  exchange ACFDT corr.  =        -0.01644173  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7246: real time      0.7311
    SETDIJ:  cpu time      1.2381: real time      1.2438
    TRIAL :  cpu time     71.0976: real time     71.7571
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1136: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     73.1758: real time     73.8488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8787160E-01  (-0.7545905E-01)
 number of electron      15.0000000 magnetization      -0.0001461
 augmentation part       -0.0657198 magnetization      -0.0000252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.66554079
  -exchange      EXHF   =        33.38570706
  -V(xc)+E(xc)   XCENC  =       -83.50590335
  PAW double counting   =     15609.73565572   -15508.73479084
  entropy T*S    EENTRO =        -0.01260301
  eigenvalues    EBANDS =       -34.11928616
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.71735479 eV

  energy without entropy =      -13.70475179  energy(sigma->0) =      -13.71315379
  exchange ACFDT corr.  =        -0.01684495  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7304
    SETDIJ:  cpu time      1.2380: real time      1.2438
    TRIAL :  cpu time     65.7084: real time     66.3322
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1127: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time     67.7849: real time     68.4223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6737991E-01  (-0.5513625E-01)
 number of electron      15.0000000 magnetization      -0.0001993
 augmentation part       -0.0502313 magnetization      -0.0000277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.72741318
  -exchange      EXHF   =        33.38373165
  -V(xc)+E(xc)   XCENC  =       -83.51059463
  PAW double counting   =     23784.42834043   -23683.43725771
  entropy T*S    EENTRO =        -0.01303562
  eigenvalues    EBANDS =       -34.10776741
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.78473471 eV

  energy without entropy =      -13.77169909  energy(sigma->0) =      -13.78038950
  exchange ACFDT corr.  =        -0.01715523  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7309
    SETDIJ:  cpu time      1.2304: real time      1.2359
    TRIAL :  cpu time     65.6050: real time     66.2274
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1135: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time     67.6754: real time     68.3112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4853286E-01  (-0.3786639E-01)
 number of electron      15.0000000 magnetization      -0.0002537
 augmentation part       -0.0364479 magnetization      -0.0000273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.74272185
  -exchange      EXHF   =        33.38008563
  -V(xc)+E(xc)   XCENC  =       -83.51543413
  PAW double counting   =     34041.61008032   -33940.62833626
  entropy T*S    EENTRO =        -0.01335443
  eigenvalues    EBANDS =       -34.12273481
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83326756 eV

  energy without entropy =      -13.81991313  energy(sigma->0) =      -13.82881609
  exchange ACFDT corr.  =        -0.01738829  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7310
    SETDIJ:  cpu time      1.2342: real time      1.2398
    TRIAL :  cpu time     65.5960: real time     66.2224
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1133: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time     67.6697: real time     68.3094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3280365E-01  (-0.2407569E-01)
 number of electron      15.0000000 magnetization      -0.0003081
 augmentation part       -0.0247949 magnetization      -0.0000251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.74324846
  -exchange      EXHF   =        33.37707852
  -V(xc)+E(xc)   XCENC  =       -83.51819318
  PAW double counting   =     46053.97467756   -45952.99991124
  entropy T*S    EENTRO =        -0.01359308
  eigenvalues    EBANDS =       -34.14194914
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86607122 eV

  energy without entropy =      -13.85247813  energy(sigma->0) =      -13.86154019
  exchange ACFDT corr.  =        -0.01756595  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7304
    SETDIJ:  cpu time      1.2425: real time      1.2484
    TRIAL :  cpu time     65.4962: real time     66.1155
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1135: real time      0.1147
    --------------------------------------------
      LOOP:  cpu time     67.5778: real time     68.2107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2043021E-01  (-0.1388130E-01)
 number of electron      15.0000000 magnetization      -0.0003610
 augmentation part       -0.0156467 magnetization      -0.0000204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.75942583
  -exchange      EXHF   =        33.37558006
  -V(xc)+E(xc)   XCENC  =       -83.51894004
  PAW double counting   =     58903.88567495   -58802.91555811
  entropy T*S    EENTRO =        -0.01377426
  eigenvalues    EBANDS =       -34.13906853
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88650142 eV

  energy without entropy =      -13.87272716  energy(sigma->0) =      -13.88191000
  exchange ACFDT corr.  =        -0.01771006  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7307
    SETDIJ:  cpu time      1.2444: real time      1.2500
    TRIAL :  cpu time     65.3909: real time     66.0095
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1128: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time     67.4740: real time     68.1061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147776E-01  (-0.7158543E-02)
 number of electron      15.0000000 magnetization      -0.0004114
 augmentation part       -0.0090128 magnetization      -0.0000133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78534355
  -exchange      EXHF   =        33.37511739
  -V(xc)+E(xc)   XCENC  =       -83.51897304
  PAW double counting   =     71279.41345097   -71178.44686334
  entropy T*S    EENTRO =        -0.01391282
  eigenvalues    EBANDS =       -34.12042250
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89797919 eV

  energy without entropy =      -13.88406637  energy(sigma->0) =      -13.89334158
  exchange ACFDT corr.  =        -0.01783093  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7246: real time      0.7310
    SETDIJ:  cpu time      1.2304: real time      1.2360
    TRIAL :  cpu time     65.5719: real time     66.1911
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1137: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     67.6424: real time     68.2749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5740778E-02  (-0.3276975E-02)
 number of electron      15.0000000 magnetization      -0.0004585
 augmentation part       -0.0045492 magnetization      -0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.80106875
  -exchange      EXHF   =        33.37489548
  -V(xc)+E(xc)   XCENC  =       -83.51936612
  PAW double counting   =     81972.77763772   -81871.81397740
  entropy T*S    EENTRO =        -0.01401968
  eigenvalues    EBANDS =       -34.10675724
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90371997 eV

  energy without entropy =      -13.88970029  energy(sigma->0) =      -13.89904674
  exchange ACFDT corr.  =        -0.01793270  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7248: real time      0.7310
    SETDIJ:  cpu time      1.2349: real time      1.2411
    TRIAL :  cpu time     65.4415: real time     66.0571
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1129: real time      0.1142
    --------------------------------------------
      LOOP:  cpu time     67.5159: real time     68.1451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2520915E-02  (-0.1309983E-02)
 number of electron      15.0000000 magnetization      -0.0005027
 augmentation part       -0.0017543 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.80272026
  -exchange      EXHF   =        33.37456421
  -V(xc)+E(xc)   XCENC  =       -83.52030514
  PAW double counting   =     90280.43163236   -90179.47073575
  entropy T*S    EENTRO =        -0.01410268
  eigenvalues    EBANDS =       -34.10348577
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90624088 eV

  energy without entropy =      -13.89213820  energy(sigma->0) =      -13.90153999
  exchange ACFDT corr.  =        -0.01801862  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7311
    SETDIJ:  cpu time      1.2358: real time      1.2416
    TRIAL :  cpu time     65.6615: real time     66.2769
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1131: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time     67.7370: real time     68.3660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9544795E-03  (-0.4681708E-03)
 number of electron      15.0000000 magnetization      -0.0005447
 augmentation part       -0.0001527 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79912473
  -exchange      EXHF   =        33.37423189
  -V(xc)+E(xc)   XCENC  =       -83.52136804
  PAW double counting   =     96072.86017747   -95971.90158819
  entropy T*S    EENTRO =        -0.01416767
  eigenvalues    EBANDS =       -34.10425024
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90719536 eV

  energy without entropy =      -13.89302769  energy(sigma->0) =      -13.90247280
  exchange ACFDT corr.  =        -0.01809114  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7302
    SETDIJ:  cpu time      1.2308: real time      1.2369
    TRIAL :  cpu time     65.4619: real time     66.0785
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1128: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time     67.5316: real time     68.1617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3260886E-03  (-0.1831461E-03)
 number of electron      15.0000000 magnetization      -0.0005859
 augmentation part        0.0006465 magnetization       0.0000075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79669262
  -exchange      EXHF   =        33.37409987
  -V(xc)+E(xc)   XCENC  =       -83.52213531
  PAW double counting   =     99631.03712914   -99530.08004134
  entropy T*S    EENTRO =        -0.01421890
  eigenvalues    EBANDS =       -34.10454267
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90752145 eV

  energy without entropy =      -13.89330255  energy(sigma->0) =      -13.90278182
  exchange ACFDT corr.  =        -0.01815237  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7305
    SETDIJ:  cpu time      1.2354: real time      1.2409
    TRIAL :  cpu time     65.5641: real time     66.1783
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1133: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time     67.6388: real time     68.2667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1337092E-03  (-0.1095282E-03)
 number of electron      15.0000000 magnetization      -0.0006277
 augmentation part        0.0009431 magnetization       0.0000099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79551029
  -exchange      EXHF   =        33.37420124
  -V(xc)+E(xc)   XCENC  =       -83.52252574
  PAW double counting   =    101484.30565022  -101383.34931168
  entropy T*S    EENTRO =        -0.01425952
  eigenvalues    EBANDS =       -34.10476916
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90765516 eV

  energy without entropy =      -13.89339564  energy(sigma->0) =      -13.90290199
  exchange ACFDT corr.  =        -0.01820406  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7246: real time      0.7308
    SETDIJ:  cpu time      1.2397: real time      1.2455
    TRIAL :  cpu time     65.5296: real time     66.1417
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1129: real time      0.1142
    --------------------------------------------
      LOOP:  cpu time     67.6090: real time     68.2344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9299931E-04  (-0.9116610E-04)
 number of electron      15.0000000 magnetization      -0.0006712
 augmentation part        0.0009555 magnetization       0.0000115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79405413
  -exchange      EXHF   =        33.37444762
  -V(xc)+E(xc)   XCENC  =       -83.52267872
  PAW double counting   =    102211.29047956  -102110.33441664
  entropy T*S    EENTRO =        -0.01429196
  eigenvalues    EBANDS =       -34.10609549
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90774816 eV

  energy without entropy =      -13.89345619  energy(sigma->0) =      -13.90298417
  exchange ACFDT corr.  =        -0.01824770  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7299
    SETDIJ:  cpu time      1.2370: real time      1.2425
    TRIAL :  cpu time     65.3991: real time     66.0137
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1126: real time      0.1139
    --------------------------------------------
      LOOP:  cpu time     67.4743: real time     68.1023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8445588E-04  (-0.7903751E-04)
 number of electron      15.0000000 magnetization      -0.0007169
 augmentation part        0.0008308 magnetization       0.0000125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79248780
  -exchange      EXHF   =        33.37474233
  -V(xc)+E(xc)   XCENC  =       -83.52274241
  PAW double counting   =    102296.27064601  -102195.31472089
  entropy T*S    EENTRO =        -0.01431811
  eigenvalues    EBANDS =       -34.10780705
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90783261 eV

  energy without entropy =      -13.89351450  energy(sigma->0) =      -13.90305991
  exchange ACFDT corr.  =        -0.01828449  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7303
    SETDIJ:  cpu time      1.2284: real time      1.2343
    TRIAL :  cpu time     65.5427: real time     66.1562
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1123: real time      0.1136
    --------------------------------------------
      LOOP:  cpu time     67.6095: real time     68.2365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7529248E-04  (-0.6549089E-04)
 number of electron      15.0000000 magnetization      -0.0007655
 augmentation part        0.0006578 magnetization       0.0000126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79139766
  -exchange      EXHF   =        33.37503150
  -V(xc)+E(xc)   XCENC  =       -83.52278777
  PAW double counting   =    102073.82459259  -101972.86866699
  entropy T*S    EENTRO =        -0.01433941
  eigenvalues    EBANDS =       -34.10919063
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90790791 eV

  energy without entropy =      -13.89356850  energy(sigma->0) =      -13.90312810
  exchange ACFDT corr.  =        -0.01831555  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7304
    SETDIJ:  cpu time      1.2406: real time      1.2462
    TRIAL :  cpu time     65.5944: real time     66.2023
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1130: real time      0.1142
    --------------------------------------------
      LOOP:  cpu time     67.6746: real time     68.2958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6309390E-04  (-0.5228074E-04)
 number of electron      15.0000000 magnetization      -0.0008170
 augmentation part        0.0004844 magnetization       0.0000118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79068822
  -exchange      EXHF   =        33.37529674
  -V(xc)+E(xc)   XCENC  =       -83.52283131
  PAW double counting   =    101741.69221273  -101640.73625973
  entropy T*S    EENTRO =        -0.01435693
  eigenvalues    EBANDS =       -34.11019096
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90797100 eV

  energy without entropy =      -13.89361407  energy(sigma->0) =      -13.90318536
  exchange ACFDT corr.  =        -0.01834185  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7302
    SETDIJ:  cpu time      1.2421: real time      1.2479
    TRIAL :  cpu time     65.5544: real time     66.1643
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1125: real time      0.1138
    --------------------------------------------
      LOOP:  cpu time     67.6351: real time     68.2584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5081065E-04  (-0.4126608E-04)
 number of electron      15.0000000 magnetization      -0.0008714
 augmentation part        0.0003318 magnetization       0.0000103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79000519
  -exchange      EXHF   =        33.37553664
  -V(xc)+E(xc)   XCENC  =       -83.52286991
  PAW double counting   =    101404.86073355  -101303.90484954
  entropy T*S    EENTRO =        -0.01437147
  eigenvalues    EBANDS =       -34.11103959
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90802181 eV

  energy without entropy =      -13.89365034  energy(sigma->0) =      -13.90323132
  exchange ACFDT corr.  =        -0.01836424  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7302
    SETDIJ:  cpu time      1.2362: real time      1.2418
    TRIAL :  cpu time     65.7268: real time     66.3396
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1128: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time     67.8018: real time     68.4282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4038469E-04  (-0.3257756E-04)
 number of electron      15.0000000 magnetization      -0.0009287
 augmentation part        0.0002090 magnetization       0.0000085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78930319
  -exchange      EXHF   =        33.37575536
  -V(xc)+E(xc)   XCENC  =       -83.52289980
  PAW double counting   =    101110.21641767  -101009.26052447
  entropy T*S    EENTRO =        -0.01438366
  eigenvalues    EBANDS =       -34.11196545
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90806220 eV

  energy without entropy =      -13.89367853  energy(sigma->0) =      -13.90326764
  exchange ACFDT corr.  =        -0.01838328  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7305
    SETDIJ:  cpu time      1.2368: real time      1.2426
    TRIAL :  cpu time     65.5479: real time     66.1629
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1129: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time     67.6240: real time     68.2521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3213990E-04  (-0.2610684E-04)
 number of electron      15.0000000 magnetization      -0.0009890
 augmentation part        0.0001161 magnetization       0.0000069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78878386
  -exchange      EXHF   =        33.37595682
  -V(xc)+E(xc)   XCENC  =       -83.52292147
  PAW double counting   =    100877.24842065  -100776.29249766
  entropy T*S    EENTRO =        -0.01439399
  eigenvalues    EBANDS =       -34.11271431
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90809433 eV

  energy without entropy =      -13.89370035  energy(sigma->0) =      -13.90329634
  exchange ACFDT corr.  =        -0.01839961  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7300
    SETDIJ:  cpu time      1.2372: real time      1.2428
    TRIAL :  cpu time     65.6208: real time     66.2304
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1131: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time     67.6969: real time     68.3198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2591977E-04  (-0.2133956E-04)
 number of electron      15.0000000 magnetization      -0.0010522
 augmentation part        0.0000483 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78842923
  -exchange      EXHF   =        33.37614180
  -V(xc)+E(xc)   XCENC  =       -83.52294001
  PAW double counting   =    100706.90067880  -100605.94473489
  entropy T*S    EENTRO =        -0.01440281
  eigenvalues    EBANDS =       -34.11327189
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90812025 eV

  energy without entropy =      -13.89371744  energy(sigma->0) =      -13.90331932
  exchange ACFDT corr.  =        -0.01841366  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7300
    SETDIJ:  cpu time      1.2355: real time      1.2418
    TRIAL :  cpu time     65.3296: real time     65.9327
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1134: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time     67.4044: real time     68.0213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2123707E-04  (-0.1767814E-04)
 number of electron      15.0000000 magnetization      -0.0011183
 augmentation part        0.0000007 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78814105
  -exchange      EXHF   =        33.37630967
  -V(xc)+E(xc)   XCENC  =       -83.52295985
  PAW double counting   =    100589.01836392  -100488.06239702
  entropy T*S    EENTRO =        -0.01441043
  eigenvalues    EBANDS =       -34.11374351
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90814149 eV

  energy without entropy =      -13.89373106  energy(sigma->0) =      -13.90333801
  exchange ACFDT corr.  =        -0.01842581  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7302
    SETDIJ:  cpu time      1.2363: real time      1.2422
    TRIAL :  cpu time     65.4122: real time     66.0180
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1136: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time     67.4878: real time     68.1073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1758973E-04  (-0.1476717E-04)
 number of electron      15.0000000 magnetization      -0.0011875
 augmentation part       -0.0000319 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78785827
  -exchange      EXHF   =        33.37646122
  -V(xc)+E(xc)   XCENC  =       -83.52298157
  PAW double counting   =    100512.10478002  -100411.14882008
  entropy T*S    EENTRO =        -0.01441707
  eigenvalues    EBANDS =       -34.11415912
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90815908 eV

  energy without entropy =      -13.89374201  energy(sigma->0) =      -13.90335339
  exchange ACFDT corr.  =        -0.01843646  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7310
    SETDIJ:  cpu time      1.2368: real time      1.2425
    TRIAL :  cpu time     65.4892: real time     66.0969
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1129: real time      0.1142
    --------------------------------------------
      LOOP:  cpu time     67.5655: real time     68.1867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1466015E-04  (-0.1236206E-04)
 number of electron      15.0000000 magnetization      -0.0012598
 augmentation part       -0.0000533 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78760172
  -exchange      EXHF   =        33.37659825
  -V(xc)+E(xc)   XCENC  =       -83.52300406
  PAW double counting   =    100464.81821672  -100363.86224184
  entropy T*S    EENTRO =        -0.01442289
  eigenvalues    EBANDS =       -34.11455318
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90817374 eV

  energy without entropy =      -13.89375085  energy(sigma->0) =      -13.90336611
  exchange ACFDT corr.  =        -0.01844570  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7299
    SETDIJ:  cpu time      1.2374: real time      1.2433
    TRIAL :  cpu time     65.4581: real time     66.0663
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1132: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time     67.5343: real time     68.1559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1223350E-04  (-0.1033845E-04)
 number of electron      15.0000000 magnetization      -0.0013352
 augmentation part       -0.0000673 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78742084
  -exchange      EXHF   =        33.37672261
  -V(xc)+E(xc)   XCENC  =       -83.52302605
  PAW double counting   =    100438.01713298  -100337.06117541
  entropy T*S    EENTRO =        -0.01442803
  eigenvalues    EBANDS =       -34.11482553
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90818598 eV

  energy without entropy =      -13.89375795  energy(sigma->0) =      -13.90337663
  exchange ACFDT corr.  =        -0.01845382  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7308
    SETDIJ:  cpu time      1.2370: real time      1.2425
    TRIAL :  cpu time     65.5357: real time     66.1367
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1125: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time     67.6117: real time     68.2265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019203E-04  (-0.8613453E-05)
 number of electron      15.0000000 magnetization      -0.0014141
 augmentation part       -0.0000765 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78727333
  -exchange      EXHF   =        33.37683576
  -V(xc)+E(xc)   XCENC  =       -83.52304681
  PAW double counting   =    100424.26001980  -100323.30409015
  entropy T*S    EENTRO =        -0.01443259
  eigenvalues    EBANDS =       -34.11504256
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90819617 eV

  energy without entropy =      -13.89376358  energy(sigma->0) =      -13.90338530
  exchange ACFDT corr.  =        -0.01846099  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7303
    SETDIJ:  cpu time      1.2365: real time      1.2425
    TRIAL :  cpu time     65.4681: real time     66.0757
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.4311: real time     65.0155
    CHARGE:  cpu time      0.1141: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time    131.9760: real time    133.1814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8460134E-05  (-0.7140023E-05)
 number of electron      15.0000000 magnetization      -0.0014963
 augmentation part       -0.0000827 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78713938
  -exchange      EXHF   =        33.37703381
  -V(xc)+E(xc)   XCENC  =       -83.52306591
  PAW double counting   =    100418.28734243  -100317.33144107
  entropy T*S    EENTRO =        -0.01443666
  eigenvalues    EBANDS =       -34.11523642
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90820463 eV

  energy without entropy =      -13.89376797  energy(sigma->0) =      -13.90339241
  exchange ACFDT corr.  =        -0.01846735  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.9250


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

 Fermi energy:         3.3402017218

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8080      1.00000
      2      -9.9118      1.00000
      3      -8.5286      1.00000
      4      -6.6263      1.00000
      5      -4.2032      1.00000
      6      -1.4697      1.00000
      7       1.7947      1.00000
      8       4.7011     -0.00000
      9       5.3139     -0.00000
     10       7.8985     -0.00000
     11       8.0035     -0.00000
     12      11.9594      0.00000
     13      12.1351      0.00000
     14      16.3266      0.00000
     15      16.4964      0.00000
     16      16.5783      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1971      1.00000
      2      -9.2997      1.00000
      3      -7.9130      1.00000
      4      -6.0048      1.00000
      5      -3.5677      1.00000
      6      -0.8519      1.00000
      7       2.4174      1.00000
      8       5.2325     -0.00000
      9       5.8254     -0.00000
     10       8.3716     -0.00000
     11       8.4702     -0.00000
     12      10.6930      0.00000
     13      11.3664      0.00000
     14      12.3362      0.00000
     15      12.4299      0.00000
     16      12.7040      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.1971      1.00000
      2      -9.2997      1.00000
      3      -7.9130      1.00000
      4      -6.0048      1.00000
      5      -3.5678      1.00000
      6      -0.8520      1.00000
      7       2.4174      1.00000
      8       5.2325     -0.00000
      9       5.8254     -0.00000
     10       8.3717     -0.00000
     11       8.4702     -0.00000
     12      10.6931      0.00000
     13      11.2528      0.00000
     14      12.3792      0.00000
     15      12.5627      0.00000
     16      12.6787      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.1971      1.00000
      2      -9.2997      1.00000
      3      -7.9130      1.00000
      4      -6.0048      1.00000
      5      -3.5677      1.00000
      6      -0.8519      1.00000
      7       2.4174      1.00000
      8       5.2325     -0.00000
      9       5.8254     -0.00000
     10       8.3716     -0.00000
     11       8.4703     -0.00000
     12      10.6932      0.00000
     13      11.3828      0.00000
     14      12.3711      0.00000
     15      12.5338      0.00000
     16      12.5520      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.3632      1.00000
      2      -7.4614      1.00000
      3      -6.0645      1.00000
      4      -4.1428      1.00000
      5      -1.6851      1.00000
      6       0.9538      1.00000
      7       3.8234     -0.00167
      8       4.7376     -0.00000
      9       5.5172     -0.00000
     10       6.6173     -0.00000
     11       7.0500     -0.00000
     12       7.5856     -0.00000
     13       8.2366     -0.00000
     14       9.8675      0.00000
     15      10.1016      0.00000
     16      10.4877      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3633      1.00000
      2      -7.4615      1.00000
      3      -6.0646      1.00000
      4      -4.1429      1.00000
      5      -1.6852      1.00000
      6       0.9537      1.00000
      7       3.8234     -0.00167
      8       4.7375     -0.00000
      9       5.5170     -0.00000
     10       6.6174     -0.00000
     11       7.0518     -0.00000
     12       7.7889     -0.00000
     13       8.0761      0.00000
     14       9.9539      0.00000
     15      10.0841      0.00000
     16      10.3788      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3632      1.00000
      2      -7.4614      1.00000
      3      -6.0645      1.00000
      4      -4.1428      1.00000
      5      -1.6851      1.00000
      6       0.9538      1.00000
      7       3.8234     -0.00167
      8       4.7377     -0.00000
      9       5.5172     -0.00000
     10       6.6174     -0.00000
     11       7.0516     -0.00000
     12       7.7171     -0.00000
     13       8.1189      0.00000
     14       9.9224      0.00000
     15      10.0297      0.00000
     16      10.4802      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2957      1.00000
      2      -4.3884      1.00000
      3      -2.9880      1.00000
      4      -1.1462      1.00000
      5      -0.9946      1.00000
      6      -0.1518      1.00000
      7       1.1301      1.00000
      8       1.9825      1.00000
      9       3.3936      0.28260
     10       4.1039     -0.00000
     11       5.6880     -0.00000
     12       7.0558     -0.00000
     13       8.0092      0.00000
     14       9.4905      0.00000
     15       9.8880      0.00000
     16      10.5655      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.2958      1.00000
      2      -4.3885      1.00000
      3      -2.9881      1.00000
      4      -1.1463      1.00000
      5      -0.9948      1.00000
      6      -0.1519      1.00000
      7       1.1301      1.00000
      8       1.9821      1.00000
      9       3.3934      0.28333
     10       4.1037     -0.00000
     11       5.6879     -0.00000
     12       7.0554     -0.00000
     13       8.3400      0.00000
     14       9.2520      0.00000
     15       9.8414      0.00000
     16      10.4409      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.2957      1.00000
      2      -4.3884      1.00000
      3      -2.9880      1.00000
      4      -1.1462      1.00000
      5      -0.9946      1.00000
      6      -0.1518      1.00000
      7       1.1302      1.00000
      8       1.9825      1.00000
      9       3.3935      0.28268
     10       4.1039     -0.00000
     11       5.6880     -0.00000
     12       7.0552     -0.00000
     13       8.0158      0.00000
     14       9.5199      0.00000
     15       9.8323      0.00000
     16      10.4833      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9751      1.00000
      2      -8.0750      1.00000
      3      -6.6815      1.00000
      4      -4.7636      1.00000
      5      -2.3073      1.00000
      6       0.3659      1.00000
      7       3.5669     -0.03397
      8       6.1431     -0.00000
      9       6.8081     -0.00000
     10       8.0117     -0.00000
     11       8.2008     -0.00000
     12       8.5178     -0.00000
     13       8.5730      0.00000
     14       9.5863      0.00000
     15       9.7169      0.00000
     16       9.7212      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9751      1.00000
      2      -8.0750      1.00000
      3      -6.6815      1.00000
      4      -4.7635      1.00000
      5      -2.3073      1.00000
      6       0.3659      1.00000
      7       3.5669     -0.03396
      8       6.1429     -0.00000
      9       6.8023     -0.00000
     10       8.0116     -0.00000
     11       8.1118     -0.00000
     12       8.5507     -0.00000
     13       8.5729      0.00000
     14       9.6171      0.00000
     15       9.6699      0.00000
     16       9.7205      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9751      1.00000
      2      -8.0750      1.00000
      3      -6.6814      1.00000
      4      -4.7635      1.00000
      5      -2.3073      1.00000
      6       0.3660      1.00000
      7       3.5670     -0.03397
      8       6.1430     -0.00000
      9       6.8028     -0.00000
     10       8.0121     -0.00000
     11       8.1254     -0.00000
     12       8.5241     -0.00000
     13       8.5729      0.00000
     14       9.6430      0.00000
     15       9.6883      0.00000
     16       9.7428      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5266      1.00000
      2      -5.6214      1.00000
      3      -4.2177      1.00000
      4      -2.2969      1.00000
      5       0.1038      1.00000
      6       1.8909      1.00000
      7       2.6200      1.00000
      8       3.3623      0.40959
      9       4.4390     -0.00000
     10       5.5927     -0.00000
     11       6.1261     -0.00000
     12       6.4305     -0.00000
     13       7.2333      0.00000
     14       8.4442      0.00000
     15       8.4594      0.00000
     16       8.6858      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5267      1.00000
      2      -5.6214      1.00000
      3      -4.2177      1.00000
      4      -2.2969      1.00000
      5       0.1037      1.00000
      6       1.8910      1.00000
      7       2.6201      1.00000
      8       3.3616      0.41229
      9       4.4388     -0.00000
     10       5.5928     -0.00000
     11       6.1260     -0.00000
     12       6.4307     -0.00000
     13       7.1819      0.00000
     14       8.3818      0.00000
     15       8.5901      0.00000
     16       8.7312      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5266      1.00000
      2      -5.6213      1.00000
      3      -4.2177      1.00000
      4      -2.2969      1.00000
      5       0.1038      1.00000
      6       1.8910      1.00000
      7       2.6201      1.00000
      8       3.3621      0.41049
      9       4.4390     -0.00000
     10       5.5930     -0.00000
     11       6.1262     -0.00000
     12       6.4313     -0.00000
     13       7.2502      0.00000
     14       8.6413      0.00000
     15       8.6446      0.00000
     16       8.7719      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5266      1.00000
      2      -5.6213      1.00000
      3      -4.2177      1.00000
      4      -2.2969      1.00000
      5       0.1038      1.00000
      6       1.8910      1.00000
      7       2.6200      1.00000
      8       3.3622      0.40998
      9       4.4390     -0.00000
     10       5.5927     -0.00000
     11       6.1261     -0.00000
     12       6.4304     -0.00000
     13       7.5732      0.00000
     14       8.0683      0.00000
     15       8.4628      0.00000
     16       8.6878      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5267      1.00000
      2      -5.6214      1.00000
      3      -4.2177      1.00000
      4      -2.2969      1.00000
      5       0.1038      1.00000
      6       1.8910      1.00000
      7       2.6201      1.00000
      8       3.3622      0.41011
      9       4.4390     -0.00000
     10       5.5926     -0.00000
     11       6.1262     -0.00000
     12       6.4301     -0.00000
     13       7.2626      0.00000
     14       8.4620      0.00000
     15       8.6190      0.00000
     16       8.7647      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5267      1.00000
      2      -5.6214      1.00000
      3      -4.2177      1.00000
      4      -2.2970      1.00000
      5       0.1037      1.00000
      6       1.8910      1.00000
      7       2.6201      1.00000
      8       3.3616      0.41252
      9       4.4388     -0.00000
     10       5.5927     -0.00000
     11       6.1260     -0.00000
     12       6.4304     -0.00000
     13       7.3098      0.00000
     14       8.3385      0.00000
     15       8.5692      0.00000
     16       8.6260      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.8627      1.00000
      2      -2.8200      1.00000
      3      -1.9639      1.00000
      4      -1.9332      1.00000
      5      -0.8027      1.00000
      6      -0.3895      1.00000
      7       1.1594      1.00000
      8       1.9416      1.00000
      9       3.8319     -0.00139
     10       3.9903     -0.00002
     11       5.3754     -0.00000
     12       6.2287     -0.00000
     13       6.4459      0.00000
     14       6.9812      0.00000
     15       7.9027      0.00000
     16       9.0238      0.00000

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

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8627      1.00000
      2      -2.8200      1.00000
      3      -1.9639      1.00000
      4      -1.9333      1.00000
      5      -0.8027      1.00000
      6      -0.3895      1.00000
      7       1.1595      1.00000
      8       1.9416      1.00000
      9       3.8319     -0.00139
     10       3.9903     -0.00002
     11       5.3753     -0.00000
     12       6.2287     -0.00000
     13       6.4583      0.00000
     14       6.9513      0.00000
     15       7.9430      0.00000
     16       9.3656      0.00000

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

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4586      1.00000
      2      -2.5608      1.00000
      3      -1.1821      1.00000
      4       0.5626      1.00000
      5       0.7970      1.00000
      6       0.8134      1.00000
      7       1.4986      1.00000
      8       1.7136      1.00000
      9       2.8067      1.00054
     10       2.9488      1.00920
     11       4.2064     -0.00000
     12       4.9756     -0.00000
     13       5.7264      0.00000
     14       5.9102      0.00000
     15       7.4501      0.00000
     16       8.3575      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4585      1.00000
      2      -2.5607      1.00000
      3      -1.1820      1.00000
      4       0.5626      1.00000
      5       0.7970      1.00000
      6       0.8134      1.00000
      7       1.4987      1.00000
      8       1.7134      1.00000
      9       2.8067      1.00054
     10       2.9490      1.00922
     11       4.2065     -0.00000
     12       4.9758     -0.00000
     13       5.7496      0.00000
     14       5.8000      0.00000
     15       7.5271      0.00000
     16       7.5299      0.00000
 Fermi energy:         3.3402017218

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8085      1.00000
      2      -9.9125      1.00000
      3      -8.5291      1.00000
      4      -6.6269      1.00000
      5      -4.2038      1.00000
      6      -1.4707      1.00000
      7       1.7941      1.00000
      8       4.7007     -0.00000
      9       5.3138     -0.00000
     10       7.8983     -0.00000
     11       8.0031     -0.00000
     12      11.9412      0.00000
     13      12.1523      0.00000
     14      16.2901      0.00000
     15      16.4876      0.00000
     16      16.6629      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1976      1.00000
      2      -9.3004      1.00000
      3      -7.9135      1.00000
      4      -6.0054      1.00000
      5      -3.5684      1.00000
      6      -0.8530      1.00000
      7       2.4168      1.00000
      8       5.2321     -0.00000
      9       5.8252     -0.00000
     10       8.3716     -0.00000
     11       8.4702     -0.00000
     12      10.6925      0.00000
     13      11.3173      0.00000
     14      12.3510      0.00000
     15      12.3766      0.00000
     16      12.8173      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.1976      1.00000
      2      -9.3004      1.00000
      3      -7.9135      1.00000
      4      -6.0054      1.00000
      5      -3.5683      1.00000
      6      -0.8529      1.00000
      7       2.4168      1.00000
      8       5.2321     -0.00000
      9       5.8252     -0.00000
     10       8.3715     -0.00000
     11       8.4698     -0.00000
     12      10.6924      0.00000
     13      11.2620      0.00000
     14      12.3937      0.00000
     15      12.5578      0.00000
     16      12.6892      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.1976      1.00000
      2      -9.3004      1.00000
      3      -7.9135      1.00000
      4      -6.0054      1.00000
      5      -3.5683      1.00000
      6      -0.8530      1.00000
      7       2.4168      1.00000
      8       5.2321     -0.00000
      9       5.8252     -0.00000
     10       8.3712     -0.00000
     11       8.4700     -0.00000
     12      10.6927      0.00000
     13      11.3888      0.00000
     14      12.2621      0.00000
     15      12.4020      0.00000
     16      12.7928      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.3638      1.00000
      2      -7.4622      1.00000
      3      -6.0651      1.00000
      4      -4.1435      1.00000
      5      -1.6858      1.00000
      6       0.9527      1.00000
      7       3.8229     -0.00168
      8       4.7366     -0.00000
      9       5.5161     -0.00000
     10       6.6167     -0.00000
     11       7.0503     -0.00000
     12       7.7014     -0.00000
     13       8.1261      0.00000
     14       9.8883      0.00000
     15      10.1826      0.00000
     16      10.3760      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3637      1.00000
      2      -7.4622      1.00000
      3      -6.0651      1.00000
      4      -4.1435      1.00000
      5      -1.6857      1.00000
      6       0.9527      1.00000
      7       3.8229     -0.00169
      8       4.7369     -0.00000
      9       5.5164     -0.00000
     10       6.6169     -0.00000
     11       7.0511     -0.00000
     12       7.6641     -0.00000
     13       8.1684      0.00000
     14       9.8862      0.00000
     15      10.0960      0.00000
     16      10.4610      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3638      1.00000
      2      -7.4622      1.00000
      3      -6.0651      1.00000
      4      -4.1435      1.00000
      5      -1.6857      1.00000
      6       0.9527      1.00000
      7       3.8229     -0.00169
      8       4.7367     -0.00000
      9       5.5163     -0.00000
     10       6.6169     -0.00000
     11       7.0516     -0.00000
     12       7.7629     -0.00000
     13       8.0587      0.00000
     14       9.8710      0.00000
     15      10.1007      0.00000
     16      10.4793      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2964      1.00000
      2      -4.3893      1.00000
      3      -2.9886      1.00000
      4      -1.1469      1.00000
      5      -0.9953      1.00000
      6      -0.1528      1.00000
      7       1.1296      1.00000
      8       1.9812      1.00000
      9       3.3926      0.28524
     10       4.1026     -0.00000
     11       5.6873     -0.00000
     12       7.0553     -0.00000
     13       8.1122      0.00000
     14       9.6105      0.00000
     15       9.7372      0.00000
     16      10.3489      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.2963      1.00000
      2      -4.3892      1.00000
      3      -2.9886      1.00000
      4      -1.1469      1.00000
      5      -0.9952      1.00000
      6      -0.1526      1.00000
      7       1.1296      1.00000
      8       1.9816      1.00000
      9       3.3928      0.28459
     10       4.1028     -0.00000
     11       5.6874     -0.00000
     12       7.0544     -0.00000
     13       8.0156      0.00000
     14       9.6328      0.00000
     15       9.7514      0.00000
     16      10.4587      0.00000

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

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9756      1.00000
      2      -8.0757      1.00000
      3      -6.6820      1.00000
      4      -4.7642      1.00000
      5      -2.3079      1.00000
      6       0.3649      1.00000
      7       3.5664     -0.03389
      8       6.1419     -0.00000
      9       6.8016     -0.00000
     10       8.0104     -0.00000
     11       8.0964     -0.00000
     12       8.5551     -0.00000
     13       8.5723      0.00000
     14       9.6071      0.00000
     15       9.6928      0.00000
     16       9.7187      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9756      1.00000
      2      -8.0757      1.00000
      3      -6.6820      1.00000
      4      -4.7642      1.00000
      5      -2.3079      1.00000
      6       0.3649      1.00000
      7       3.5664     -0.03389
      8       6.1422     -0.00000
      9       6.8036     -0.00000
     10       8.0105     -0.00000
     11       8.1631     -0.00000
     12       8.5476     -0.00000
     13       8.5726      0.00000
     14       9.5853      0.00000
     15       9.6805      0.00000
     16       9.7973      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9756      1.00000
      2      -8.0757      1.00000
      3      -6.6820      1.00000
      4      -4.7642      1.00000
      5      -2.3079      1.00000
      6       0.3648      1.00000
      7       3.5664     -0.03389
      8       6.1425     -0.00000
      9       6.8059     -0.00000
     10       8.0113     -0.00000
     11       8.1895     -0.00000
     12       8.5660     -0.00000
     13       8.5726      0.00000
     14       9.5854      0.00000
     15       9.7832      0.00000
     16       9.8165      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5272      1.00000
      2      -5.6222      1.00000
      3      -4.2183      1.00000
      4      -2.2976      1.00000
      5       0.1032      1.00000
      6       1.8905      1.00000
      7       2.6194      1.00000
      8       3.3601      0.41732
      9       4.4383     -0.00000
     10       5.5922     -0.00000
     11       6.1254     -0.00000
     12       6.4301     -0.00000
     13       7.2699      0.00000
     14       8.2999      0.00000
     15       8.5916      0.00000
     16       8.8022      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5271      1.00000
      2      -5.6221      1.00000
      3      -4.2182      1.00000
      4      -2.2976      1.00000
      5       0.1032      1.00000
      6       1.8905      1.00000
      7       2.6193      1.00000
      8       3.3608      0.41410
      9       4.4385     -0.00000
     10       5.5923     -0.00000
     11       6.1256     -0.00000
     12       6.4301     -0.00000
     13       7.2448      0.00000
     14       8.4675      0.00000
     15       8.8020      0.00000
     16       8.8284      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5272      1.00000
      2      -5.6222      1.00000
      3      -4.2183      1.00000
      4      -2.2976      1.00000
      5       0.1032      1.00000
      6       1.8905      1.00000
      7       2.6193      1.00000
      8       3.3603      0.41635
      9       4.4384     -0.00000
     10       5.5923     -0.00000
     11       6.1254     -0.00000
     12       6.4299     -0.00000
     13       7.4314      0.00000
     14       8.3048      0.00000
     15       8.5763      0.00000
     16       8.6054      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5272      1.00000
      2      -5.6222      1.00000
      3      -4.2183      1.00000
      4      -2.2976      1.00000
      5       0.1032      1.00000
      6       1.8905      1.00000
      7       2.6194      1.00000
      8       3.3600      0.41754
      9       4.4383     -0.00000
     10       5.5924     -0.00000
     11       6.1254     -0.00000
     12       6.4301     -0.00000
     13       7.2089      0.00000
     14       8.4208      0.00000
     15       8.7446      0.00000
     16       8.8515      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5272      1.00000
      2      -5.6221      1.00000
      3      -4.2182      1.00000
      4      -2.2976      1.00000
      5       0.1032      1.00000
      6       1.8905      1.00000
      7       2.6193      1.00000
      8       3.3603      0.41617
      9       4.4383     -0.00000
     10       5.5923     -0.00000
     11       6.1254     -0.00000
     12       6.4302     -0.00000
     13       7.6956      0.00000
     14       8.1889      0.00000
     15       8.5503      0.00000
     16       8.6469      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5272      1.00000
      2      -5.6221      1.00000
      3      -4.2182      1.00000
      4      -2.2976      1.00000
      5       0.1032      1.00000
      6       1.8905      1.00000
      7       2.6193      1.00000
      8       3.3608      0.41439
      9       4.4385     -0.00000
     10       5.5923     -0.00000
     11       6.1255     -0.00000
     12       6.4296     -0.00000
     13       7.1855      0.00000
     14       8.3179      0.00000
     15       8.4801      0.00000
     16       8.8763      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.8634      1.00000
      2      -2.8205      1.00000
      3      -1.9648      1.00000
      4      -1.9344      1.00000
      5      -0.8033      1.00000
      6      -0.3902      1.00000
      7       1.1590      1.00000
      8       1.9402      1.00000
      9       3.8311     -0.00141
     10       3.9896     -0.00002
     11       5.3747     -0.00000
     12       6.2278     -0.00000
     13       6.6358      0.00000
     14       6.8627      0.00000
     15       7.9143      0.00000
     16       8.9025      0.00000

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

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8633      1.00000
      2      -2.8205      1.00000
      3      -1.9647      1.00000
      4      -1.9343      1.00000
      5      -0.8033      1.00000
      6      -0.3901      1.00000
      7       1.1590      1.00000
      8       1.9404      1.00000
      9       3.8312     -0.00141
     10       3.9897     -0.00002
     11       5.3748     -0.00000
     12       6.2280     -0.00000
     13       6.4675      0.00000
     14       6.9397      0.00000
     15       7.8944      0.00000
     16       9.2486      0.00000

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

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

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4591      1.00000
      2      -2.5617      1.00000
      3      -1.1827      1.00000
      4       0.5621      1.00000
      5       0.7965      1.00000
      6       0.8129      1.00000
      7       1.4980      1.00000
      8       1.7127      1.00000
      9       2.8061      1.00053
     10       2.9482      1.00914
     11       4.2054     -0.00000
     12       4.9751     -0.00000
     13       5.7030      0.00000
     14       5.8681      0.00000
     15       7.4900      0.00000
     16       7.5356      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.761  23.485   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.880  -0.000  -0.000   5.466  -0.000  -0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000  -0.000   0.000   1.880  -0.000   0.000   5.466
  0.000   0.000   5.466  -0.000  -0.000  15.757  -0.000  -0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.765   0.000
  0.000   0.000  -0.000   0.000   5.466  -0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761  -0.000  -0.003  -0.000   0.000  -0.009  -0.000
 13.761  23.485  -0.000  -0.005  -0.000   0.000  -0.015  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.765   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
115.650 -61.770  -0.001   0.080   0.001   0.000  -0.051  -0.000
-61.770  32.993   0.000  -0.051  -0.000  -0.000   0.028   0.000
 -0.001   0.000   2.142   0.000   0.000  -0.332  -0.000  -0.000
  0.080  -0.051   0.000   1.633  -0.000  -0.000  -0.251   0.000
  0.001  -0.000   0.000  -0.000   2.142  -0.000   0.000  -0.332
  0.000  -0.000  -0.332  -0.000  -0.000   0.051   0.000   0.000
 -0.051   0.028  -0.000  -0.251   0.000   0.000   0.039  -0.000
 -0.000   0.000  -0.000   0.000  -0.332   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.008   0.004   0.001   0.002   0.001  -0.000  -0.000  -0.000
  0.004  -0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000
  0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0019
    FORHF :  cpu time     48.9897: real time     49.3921
    FORNL :  cpu time      0.3888: real time      0.3944
    FORCOR:  cpu time      1.9537: real time      1.9658
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.837E-03 -.939E-03 0.183E+03   0.436E-13 0.276E-13 -.182E+03   -.957E-03 0.107E-02 -.149E+01
   -.173E-03 0.913E-04 0.908E+02   -.299E-14 0.229E-14 -.913E+02   0.220E-03 -.156E-03 0.613E+00
   0.547E-03 0.425E-04 -.129E-03   -.135E-12 -.815E-13 0.581E-11   -.606E-03 0.163E-04 -.669E-03
   -.165E-03 0.184E-03 -.908E+02   0.132E-12 0.810E-13 0.913E+02   0.223E-03 -.305E-03 -.613E+00
   0.408E-04 -.101E-02 -.183E+03   -.476E-13 -.263E-13 0.182E+03   -.502E-04 0.114E-02 0.149E+01
 -----------------------------------------------------------------------------------------------
   0.115E-02 -.172E-02 -.134E-03   -.971E-14 0.313E-14 -.568E-13   -.117E-02 0.177E-02 -.821E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000093      0.000094      0.204028
      0.00000      0.00000      2.33311         0.000057     -0.000086      0.090634
      1.42873      0.82488      4.66621        -0.000036      0.000037     -0.000533
      2.85746      1.64976      6.99932         0.000068     -0.000138     -0.089877
      0.00000      0.00000      9.33242         0.000004      0.000092     -0.204252
 -----------------------------------------------------------------------------------
    total drift:                               -0.000066      0.000109     -0.001000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.90820463 eV

  energy  without entropy=      -13.89376797  energy(sigma->0) =      -13.90339241
 


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


    POTLOK:  cpu time      1.9687: real time      1.9810


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.280E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.2222: real time      1.5331
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0322: real time      0.0323
    POTLOK:  cpu time      1.9698: real time      1.9824
    EDDIAG:  cpu time     64.8442: real time     65.4277
    CHARGE:  cpu time      0.1301: real time      0.1314
 writing wavefunctions
     LOOP+:  cpu time   2320.8582: real time   2343.1592


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


    POTLOK:  cpu time      0.7239: real time      0.7304
    SETDIJ:  cpu time      1.2469: real time      1.2529
    TRIAL :  cpu time     65.3610: real time     65.9492
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1295: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     67.4663: real time     68.0691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2942720E-03  (-0.1296715E-02)
 number of electron      15.0000000 magnetization      -0.0020741
 augmentation part       -0.0000836 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.20727240
  -Hartree energ DENC   =      -707.65927494
  -exchange      EXHF   =        33.38488508
  -V(xc)+E(xc)   XCENC  =       -83.52095391
  PAW double counting   =    100450.23015157  -100349.27523135
  entropy T*S    EENTRO =        -0.01444388
  eigenvalues    EBANDS =       -34.84228648
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90849044 eV

  energy without entropy =      -13.89404656  energy(sigma->0) =      -13.90367581
  exchange ACFDT corr.  =        -0.01851371  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7288
    SETDIJ:  cpu time      1.2437: real time      1.2492
    TRIAL :  cpu time     64.9471: real time     65.5267
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     67.0448: real time     67.6380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9290153E-03  (-0.7959171E-03)
 number of electron      15.0000000 magnetization      -0.0021533
 augmentation part       -0.0000796 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.20727240
  -Hartree energ DENC   =      -708.22441264
  -exchange      EXHF   =        33.38772582
  -V(xc)+E(xc)   XCENC  =       -83.52000354
  PAW double counting   =    100457.11781110  -100356.16297105
  entropy T*S    EENTRO =        -0.01445051
  eigenvalues    EBANDS =       -34.28178190
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90941945 eV

  energy without entropy =      -13.89496894  energy(sigma->0) =      -13.90460262
  exchange ACFDT corr.  =        -0.01853309  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7282
    SETDIJ:  cpu time      1.2428: real time      1.2491
    TRIAL :  cpu time     65.2300: real time     65.8120
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1293: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     67.3263: real time     67.9222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5982194E-03  (-0.4995979E-03)
 number of electron      15.0000000 magnetization      -0.0022509
 augmentation part       -0.0000722 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.20727240
  -Hartree energ DENC   =      -708.52805513
  -exchange      EXHF   =        33.38999665
  -V(xc)+E(xc)   XCENC  =       -83.51927299
  PAW double counting   =    100461.45315295  -100360.49836807
  entropy T*S    EENTRO =        -0.01445630
  eigenvalues    EBANDS =       -33.98167721
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91001767 eV

  energy without entropy =      -13.89556137  energy(sigma->0) =      -13.90519891
  exchange ACFDT corr.  =        -0.01854461  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7281
    SETDIJ:  cpu time      1.2459: real time      1.2516
    TRIAL :  cpu time     64.6892: real time     65.2631
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     66.7887: real time     67.3758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3785531E-03  (-0.2676214E-03)
 number of electron      15.0000000 magnetization      -0.0023612
 augmentation part       -0.0000650 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.20727240
  -Hartree energ DENC   =      -708.43125799
  -exchange      EXHF   =        33.39072905
  -V(xc)+E(xc)   XCENC  =       -83.51908481
  PAW double counting   =    100461.37300659  -100360.41821866
  entropy T*S    EENTRO =        -0.01446342
  eigenvalues    EBANDS =       -34.07977075
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91039623 eV

  energy without entropy =      -13.89593280  energy(sigma->0) =      -13.90557509
  exchange ACFDT corr.  =        -0.01854710  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7291
    SETDIJ:  cpu time      1.2463: real time      1.2521
    TRIAL :  cpu time     65.2913: real time     65.8718
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     67.3919: real time     67.9871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1939670E-03  (-0.1385076E-03)
 number of electron      15.0000000 magnetization      -0.0024807
 augmentation part       -0.0000598 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.20727240
  -Hartree energ DENC   =      -708.26671996
  -exchange      EXHF   =        33.39075444
  -V(xc)+E(xc)   XCENC  =       -83.51912910
  PAW double counting   =    100460.19442531  -100359.23957950
  entropy T*S    EENTRO =        -0.01447170
  eigenvalues    EBANDS =       -34.24453460
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91059019 eV

  energy without entropy =      -13.89611849  energy(sigma->0) =      -13.90576629
  exchange ACFDT corr.  =        -0.01855360  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7285
    SETDIJ:  cpu time      1.2473: real time      1.2533
    TRIAL :  cpu time     65.6333: real time     66.2221
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1299: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     67.7347: real time     68.3371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1134410E-03  (-0.1013705E-03)
 number of electron      15.0000000 magnetization      -0.0026079
 augmentation part       -0.0000559 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.20727240
  -Hartree energ DENC   =      -708.25406850
  -exchange      EXHF   =        33.39081737
  -V(xc)+E(xc)   XCENC  =       -83.51913339
  PAW double counting   =    100460.59583826  -100359.64098107
  entropy T*S    EENTRO =        -0.01447900
  eigenvalues    EBANDS =       -34.25736125
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91070363 eV

  energy without entropy =      -13.89622463  energy(sigma->0) =      -13.90587730
  exchange ACFDT corr.  =        -0.01856924  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7282
    SETDIJ:  cpu time      1.2454: real time      1.2511
    TRIAL :  cpu time     65.4101: real time     65.9903
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1291: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     67.5081: real time     68.1025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7714372E-04  (-0.5095385E-04)
 number of electron      15.0000000 magnetization      -0.0027417
 augmentation part       -0.0000524 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.20727240
  -Hartree energ DENC   =      -708.32783469
  -exchange      EXHF   =        33.39093769
  -V(xc)+E(xc)   XCENC  =       -83.51909960
  PAW double counting   =    100461.77780494  -100360.82291737
  entropy T*S    EENTRO =        -0.01448394
  eigenvalues    EBANDS =       -34.18384938
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91078078 eV

  energy without entropy =      -13.89629684  energy(sigma->0) =      -13.90595280
  exchange ACFDT corr.  =        -0.01858723  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7277
    SETDIJ:  cpu time      1.2465: real time      1.2525
    TRIAL :  cpu time     65.0034: real time     65.5806
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1292: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     67.1030: real time     67.6936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4110426E-04  (-0.3540864E-04)
 number of electron      15.0000000 magnetization      -0.0028823
 augmentation part       -0.0000496 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.20727240
  -Hartree energ DENC   =      -708.35556982
  -exchange      EXHF   =        33.39092223
  -V(xc)+E(xc)   XCENC  =       -83.51910858
  PAW double counting   =    100462.17954415  -100361.22462371
  entropy T*S    EENTRO =        -0.01448663
  eigenvalues    EBANDS =       -34.15615885
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91082188 eV

  energy without entropy =      -13.89633526  energy(sigma->0) =      -13.90599301
  exchange ACFDT corr.  =        -0.01859929  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7281
    SETDIJ:  cpu time      1.2424: real time      1.2483
    TRIAL :  cpu time     65.4423: real time     66.0258
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1296: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     67.5381: real time     68.1353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2942492E-04  (-0.2294317E-04)
 number of electron      15.0000000 magnetization      -0.0030296
 augmentation part       -0.0000474 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.20727240
  -Hartree energ DENC   =      -708.32050278
  -exchange      EXHF   =        33.39079833
  -V(xc)+E(xc)   XCENC  =       -83.51915888
  PAW double counting   =    100461.37056443  -100360.41558808
  entropy T*S    EENTRO =        -0.01448819
  eigenvalues    EBANDS =       -34.19113435
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91085131 eV

  energy without entropy =      -13.89636312  energy(sigma->0) =      -13.90602191
  exchange ACFDT corr.  =        -0.01860487  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7284
    SETDIJ:  cpu time      1.2450: real time      1.2508
    TRIAL :  cpu time     65.0368: real time     65.6142
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1298: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     67.1357: real time     67.7267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1908437E-04  (-0.1453678E-04)
 number of electron      15.0000000 magnetization      -0.0031841
 augmentation part       -0.0000457 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.20727240
  -Hartree energ DENC   =      -708.28683036
  -exchange      EXHF   =        33.39073651
  -V(xc)+E(xc)   XCENC  =       -83.51919002
  PAW double counting   =    100460.78034177  -100359.82536339
  entropy T*S    EENTRO =        -0.01448975
  eigenvalues    EBANDS =       -34.22473335
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91087039 eV

  energy without entropy =      -13.89638065  energy(sigma->0) =      -13.90604048
  exchange ACFDT corr.  =        -0.01860776  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7280
    SETDIJ:  cpu time      1.2421: real time      1.2477
    TRIAL :  cpu time     65.6862: real time     66.2703
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1297: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     67.7817: real time     68.3792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1258482E-04  (-0.9998438E-05)
 number of electron      15.0000000 magnetization      -0.0033463
 augmentation part       -0.0000438 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.20727240
  -Hartree energ DENC   =      -708.29038987
  -exchange      EXHF   =        33.39080402
  -V(xc)+E(xc)   XCENC  =       -83.51917579
  PAW double counting   =    100461.17546830  -100360.22049816
  entropy T*S    EENTRO =        -0.01449153
  eigenvalues    EBANDS =       -34.22125837
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91088298 eV

  energy without entropy =      -13.89639145  energy(sigma->0) =      -13.90605247
  exchange ACFDT corr.  =        -0.01861128  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7289
    SETDIJ:  cpu time      1.2431: real time      1.2491
    TRIAL :  cpu time     65.3500: real time     65.9357
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     65.0026: real time     65.6004
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time    132.4496: real time    133.6469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8522475E-05  (-0.6024263E-05)
 number of electron      15.0000000 magnetization      -0.0035164
 augmentation part       -0.0000414 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.20727240
  -Hartree energ DENC   =      -708.31186930
  -exchange      EXHF   =        33.39098397
  -V(xc)+E(xc)   XCENC  =       -83.51914356
  PAW double counting   =    100462.55825171  -100361.60326250
  entropy T*S    EENTRO =        -0.01449321
  eigenvalues    EBANDS =       -34.19995133
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91089150 eV

  energy without entropy =      -13.89639829  energy(sigma->0) =      -13.90606043
  exchange ACFDT corr.  =        -0.01861555  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9263


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7614       2 -69.6721       3 -69.7698       4 -69.6706       5 -69.7593
 
 
 
 E-fermi :   3.3368     XC(G=0):  -5.1075     alpha+bet : -8.9779

 Fermi energy:         3.3368049596

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8219      1.00000
      2      -9.9172      1.00000
      3      -8.5326      1.00000
      4      -6.6307      1.00000
      5      -4.1975      1.00000
      6      -1.4691      1.00000
      7       1.8049      1.00000
      8       4.7079     -0.00000
      9       5.3178     -0.00000
     10       7.9012     -0.00000
     11       8.0076     -0.00000
     12      11.8856      0.00000
     13      12.2144      0.00000
     14      16.1320      0.00000
     15      16.3492      0.00000
     16      16.6912      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2110      1.00000
      2      -9.3050      1.00000
      3      -7.9170      1.00000
      4      -6.0093      1.00000
      5      -3.5620      1.00000
      6      -0.8513      1.00000
      7       2.4274      1.00000
      8       5.2392     -0.00000
      9       5.8291     -0.00000
     10       8.3733     -0.00000
     11       8.4734     -0.00000
     12      10.6785      0.00000
     13      11.2305      0.00000
     14      12.3494      0.00000
     15      12.3842      0.00000
     16      12.8727      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2110      1.00000
      2      -9.3050      1.00000
      3      -7.9170      1.00000
      4      -6.0093      1.00000
      5      -3.5620      1.00000
      6      -0.8513      1.00000
      7       2.4274      1.00000
      8       5.2392     -0.00000
      9       5.8292     -0.00000
     10       8.3733     -0.00000
     11       8.4734     -0.00000
     12      10.6784      0.00000
     13      11.2304      0.00000
     14      12.3577      0.00000
     15      12.3856      0.00000
     16      12.8812      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2110      1.00000
      2      -9.3050      1.00000
      3      -7.9170      1.00000
      4      -6.0093      1.00000
      5      -3.5620      1.00000
      6      -0.8513      1.00000
      7       2.4274      1.00000
      8       5.2392     -0.00000
      9       5.8292     -0.00000
     10       8.3733     -0.00000
     11       8.4734     -0.00000
     12      10.6785      0.00000
     13      11.2305      0.00000
     14      12.3498      0.00000
     15      12.3850      0.00000
     16      12.8730      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.3772      1.00000
      2      -7.4667      1.00000
      3      -6.0687      1.00000
      4      -4.1475      1.00000
      5      -1.6795      1.00000
      6       0.9541      1.00000
      7       3.8231     -0.00159
      8       4.7332     -0.00000
      9       5.5150     -0.00000
     10       6.6147     -0.00000
     11       7.0494     -0.00000
     12       7.4083     -0.00000
     13       8.4092     -0.00000
     14       9.8659      0.00000
     15      10.1007      0.00000
     16      10.5035      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3772      1.00000
      2      -7.4668      1.00000
      3      -6.0687      1.00000
      4      -4.1475      1.00000
      5      -1.6795      1.00000
      6       0.9541      1.00000
      7       3.8231     -0.00159
      8       4.7330     -0.00000
      9       5.5147     -0.00000
     10       6.6146     -0.00000
     11       7.0493     -0.00000
     12       7.4083     -0.00000
     13       8.4091     -0.00000
     14       9.8681      0.00000
     15      10.0986      0.00000
     16      10.5067      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3772      1.00000
      2      -7.4667      1.00000
      3      -6.0687      1.00000
      4      -4.1475      1.00000
      5      -1.6795      1.00000
      6       0.9541      1.00000
      7       3.8231     -0.00159
      8       4.7331     -0.00000
      9       5.5149     -0.00000
     10       6.6146     -0.00000
     11       7.0494     -0.00000
     12       7.4083     -0.00000
     13       8.4092     -0.00000
     14       9.8653      0.00000
     15      10.0988      0.00000
     16      10.5031      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3098      1.00000
      2      -4.3937      1.00000
      3      -2.9923      1.00000
      4      -1.1518      1.00000
      5      -1.0090      1.00000
      6      -0.1561      1.00000
      7       1.1288      1.00000
      8       1.9850      1.00000
      9       3.3889      0.28962
     10       4.1048     -0.00000
     11       5.6931     -0.00000
     12       7.0633     -0.00000
     13       7.9875     -0.00000
     14       9.4672      0.00000
     15       9.9062      0.00000
     16      10.5233      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3099      1.00000
      2      -4.3938      1.00000
      3      -2.9924      1.00000
      4      -1.1519      1.00000
      5      -1.0091      1.00000
      6      -0.1562      1.00000
      7       1.1288      1.00000
      8       1.9846      1.00000
      9       3.3887      0.29039
     10       4.1046     -0.00000
     11       5.6930     -0.00000
     12       7.0632     -0.00000
     13       7.9877     -0.00000
     14       9.4700      0.00000
     15       9.9056      0.00000
     16      10.4950      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3098      1.00000
      2      -4.3937      1.00000
      3      -2.9923      1.00000
      4      -1.1519      1.00000
      5      -1.0090      1.00000
      6      -0.1561      1.00000
      7       1.1288      1.00000
      8       1.9849      1.00000
      9       3.3889      0.28979
     10       4.1048     -0.00000
     11       5.6931     -0.00000
     12       7.0633     -0.00000
     13       7.9876     -0.00000
     14       9.4652      0.00000
     15       9.9061      0.00000
     16      10.4869      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9891      1.00000
      2      -8.0803      1.00000
      3      -6.6856      1.00000
      4      -4.7681      1.00000
      5      -2.3016      1.00000
      6       0.3666      1.00000
      7       3.5760     -0.03529
      8       6.1462     -0.00000
      9       6.7907     -0.00000
     10       7.8840     -0.00000
     11       7.9968     -0.00000
     12       8.5678     -0.00000
     13       8.7397     -0.00000
     14       9.5689      0.00000
     15       9.7287      0.00000
     16       9.7922      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9891      1.00000
      2      -8.0803      1.00000
      3      -6.6856      1.00000
      4      -4.7681      1.00000
      5      -2.3016      1.00000
      6       0.3666      1.00000
      7       3.5760     -0.03529
      8       6.1462     -0.00000
      9       6.7907     -0.00000
     10       7.8842     -0.00000
     11       7.9968     -0.00000
     12       8.5678     -0.00000
     13       8.7399     -0.00000
     14       9.5649      0.00000
     15       9.7213      0.00000
     16       9.7536      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9890      1.00000
      2      -8.0803      1.00000
      3      -6.6855      1.00000
      4      -4.7681      1.00000
      5      -2.3015      1.00000
      6       0.3666      1.00000
      7       3.5760     -0.03529
      8       6.1462     -0.00000
      9       6.7907     -0.00000
     10       7.8842     -0.00000
     11       7.9968     -0.00000
     12       8.5678     -0.00000
     13       8.7397     -0.00000
     14       9.5650      0.00000
     15       9.7235      0.00000
     16       9.7835      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.6266      1.00000
      3      -4.2219      1.00000
      4      -2.3019      1.00000
      5       0.1085      1.00000
      6       1.8792      1.00000
      7       2.6156      1.00000
      8       3.3610      0.40280
      9       4.4354     -0.00000
     10       5.5906     -0.00000
     11       6.1197     -0.00000
     12       6.4276     -0.00000
     13       7.1340     -0.00000
     14       8.2005     -0.00000
     15       8.5262     -0.00000
     16       8.9356      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.6267      1.00000
      3      -4.2219      1.00000
      4      -2.3019      1.00000
      5       0.1085      1.00000
      6       1.8792      1.00000
      7       2.6156      1.00000
      8       3.3605      0.40525
      9       4.4352     -0.00000
     10       5.5905     -0.00000
     11       6.1195     -0.00000
     12       6.4278     -0.00000
     13       7.1336     -0.00000
     14       8.2023     -0.00000
     15       8.5653     -0.00000
     16       8.9377      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.6266      1.00000
      3      -4.2219      1.00000
      4      -2.3019      1.00000
      5       0.1085      1.00000
      6       1.8792      1.00000
      7       2.6156      1.00000
      8       3.3609      0.40336
      9       4.4354     -0.00000
     10       5.5906     -0.00000
     11       6.1197     -0.00000
     12       6.4278     -0.00000
     13       7.1325     -0.00000
     14       8.3346     -0.00000
     15       8.7744      0.00000
     16       8.9424      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.6266      1.00000
      3      -4.2219      1.00000
      4      -2.3018      1.00000
      5       0.1085      1.00000
      6       1.8792      1.00000
      7       2.6156      1.00000
      8       3.3610      0.40289
      9       4.4354     -0.00000
     10       5.5906     -0.00000
     11       6.1197     -0.00000
     12       6.4278     -0.00000
     13       7.1322     -0.00000
     14       8.1887     -0.00000
     15       8.5330     -0.00000
     16       8.9370      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.6267      1.00000
      3      -4.2219      1.00000
      4      -2.3019      1.00000
      5       0.1085      1.00000
      6       1.8792      1.00000
      7       2.6156      1.00000
      8       3.3609      0.40326
      9       4.4354     -0.00000
     10       5.5906     -0.00000
     11       6.1197     -0.00000
     12       6.4276     -0.00000
     13       7.1343     -0.00000
     14       8.3370     -0.00000
     15       8.5935     -0.00000
     16       8.9540      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5407      1.00000
      2      -5.6267      1.00000
      3      -4.2219      1.00000
      4      -2.3019      1.00000
      5       0.1085      1.00000
      6       1.8792      1.00000
      7       2.6156      1.00000
      8       3.3605      0.40528
      9       4.4352     -0.00000
     10       5.5905     -0.00000
     11       6.1196     -0.00000
     12       6.4278     -0.00000
     13       7.1331     -0.00000
     14       8.2039     -0.00000
     15       8.5561     -0.00000
     16       8.9364      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.8766      1.00000
      2      -2.8343      1.00000
      3      -1.9686      1.00000
      4      -1.9392      1.00000
      5      -0.8076      1.00000
      6      -0.3938      1.00000
      7       1.1538      1.00000
      8       1.9378      1.00000
      9       3.8358     -0.00120
     10       3.9950     -0.00002
     11       5.3646     -0.00000
     12       6.2266     -0.00000
     13       6.4350     -0.00000
     14       6.9406     -0.00000
     15       7.9083     -0.00000
     16       9.0485      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8767      1.00000
      2      -2.8344      1.00000
      3      -1.9686      1.00000
      4      -1.9394      1.00000
      5      -0.8076      1.00000
      6      -0.3939      1.00000
      7       1.1538      1.00000
      8       1.9375      1.00000
      9       3.8357     -0.00120
     10       3.9950     -0.00002
     11       5.3645     -0.00000
     12       6.2265     -0.00000
     13       6.4352     -0.00000
     14       6.9421     -0.00000
     15       7.9090     -0.00000
     16       9.2949      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8766      1.00000
      2      -2.8343      1.00000
      3      -1.9686      1.00000
      4      -1.9393      1.00000
      5      -0.8076      1.00000
      6      -0.3938      1.00000
      7       1.1538      1.00000
      8       1.9378      1.00000
      9       3.8358     -0.00120
     10       3.9950     -0.00002
     11       5.3646     -0.00000
     12       6.2265     -0.00000
     13       6.4350     -0.00000
     14       6.9407     -0.00000
     15       7.9109     -0.00000
     16       9.3757      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4727      1.00000
      2      -2.5661      1.00000
      3      -1.1865      1.00000
      4       0.5570      1.00000
      5       0.7824      1.00000
      6       0.7993      1.00000
      7       1.4949      1.00000
      8       1.7078      1.00000
      9       2.8049      1.00055
     10       2.9446      1.00897
     11       4.2092     -0.00000
     12       4.9713     -0.00000
     13       5.6370     -0.00000
     14       5.8934     -0.00000
     15       7.5336     -0.00000
     16       7.5723     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4727      1.00000
      2      -2.5661      1.00000
      3      -1.1865      1.00000
      4       0.5570      1.00000
      5       0.7824      1.00000
      6       0.7993      1.00000
      7       1.4949      1.00000
      8       1.7078      1.00000
      9       2.8049      1.00055
     10       2.9446      1.00897
     11       4.2092     -0.00000
     12       4.9713     -0.00000
     13       5.6370     -0.00000
     14       5.8935     -0.00000
     15       7.5396     -0.00000
     16       8.1765     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4726      1.00000
      2      -2.5660      1.00000
      3      -1.1864      1.00000
      4       0.5570      1.00000
      5       0.7824      1.00000
      6       0.7993      1.00000
      7       1.4949      1.00000
      8       1.7078      1.00000
      9       2.8049      1.00055
     10       2.9447      1.00898
     11       4.2093     -0.00000
     12       4.9714     -0.00000
     13       5.6371     -0.00000
     14       5.8938     -0.00000
     15       7.5316     -0.00000
     16       7.5481     -0.00000
 Fermi energy:         3.3368049596

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8231      1.00000
      2      -9.9189      1.00000
      3      -8.5339      1.00000
      4      -6.6322      1.00000
      5      -4.1988      1.00000
      6      -1.4712      1.00000
      7       1.8037      1.00000
      8       4.7071     -0.00000
      9       5.3175     -0.00000
     10       7.9008     -0.00000
     11       8.0069     -0.00000
     12      11.8850      0.00000
     13      12.2139      0.00000
     14      16.1307      0.00000
     15      16.3280      0.00000
     16      16.8264      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2122      1.00000
      2      -9.3068      1.00000
      3      -7.9183      1.00000
      4      -6.0108      1.00000
      5      -3.5633      1.00000
      6      -0.8535      1.00000
      7       2.4263      1.00000
      8       5.2383     -0.00000
      9       5.8289     -0.00000
     10       8.3728     -0.00000
     11       8.4728     -0.00000
     12      10.6774      0.00000
     13      11.2293      0.00000
     14      12.3490      0.00000
     15      12.3869      0.00000
     16      12.8822      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2122      1.00000
      2      -9.3068      1.00000
      3      -7.9183      1.00000
      4      -6.0108      1.00000
      5      -3.5633      1.00000
      6      -0.8534      1.00000
      7       2.4263      1.00000
      8       5.2383     -0.00000
      9       5.8289     -0.00000
     10       8.3728     -0.00000
     11       8.4728     -0.00000
     12      10.6775      0.00000
     13      11.2291      0.00000
     14      12.3624      0.00000
     15      12.3831      0.00000
     16      12.8909      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2122      1.00000
      2      -9.3068      1.00000
      3      -7.9183      1.00000
      4      -6.0108      1.00000
      5      -3.5633      1.00000
      6      -0.8534      1.00000
      7       2.4263      1.00000
      8       5.2383     -0.00000
      9       5.8289     -0.00000
     10       8.3728     -0.00000
     11       8.4728     -0.00000
     12      10.6774      0.00000
     13      11.2289      0.00000
     14      12.3495      0.00000
     15      12.3840      0.00000
     16      12.8772      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.3785      1.00000
      2      -7.4686      1.00000
      3      -6.0700      1.00000
      4      -4.1492      1.00000
      5      -1.6809      1.00000
      6       0.9519      1.00000
      7       3.8220     -0.00162
      8       4.7310     -0.00000
      9       5.5125     -0.00000
     10       6.6134     -0.00000
     11       7.0483     -0.00000
     12       7.4079     -0.00000
     13       8.4075     -0.00000
     14       9.8667      0.00000
     15      10.0978      0.00000
     16      10.5030      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3785      1.00000
      2      -7.4686      1.00000
      3      -6.0700      1.00000
      4      -4.1491      1.00000
      5      -1.6808      1.00000
      6       0.9520      1.00000
      7       3.8220     -0.00162
      8       4.7313     -0.00000
      9       5.5128     -0.00000
     10       6.6135     -0.00000
     11       7.0483     -0.00000
     12       7.4079     -0.00000
     13       8.4077     -0.00000
     14       9.8654      0.00000
     15      10.0999      0.00000
     16      10.5024      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3785      1.00000
      2      -7.4686      1.00000
      3      -6.0700      1.00000
      4      -4.1492      1.00000
      5      -1.6808      1.00000
      6       0.9519      1.00000
      7       3.8220     -0.00162
      8       4.7311     -0.00000
      9       5.5126     -0.00000
     10       6.6134     -0.00000
     11       7.0483     -0.00000
     12       7.4079     -0.00000
     13       8.4076     -0.00000
     14       9.8654      0.00000
     15      10.0994      0.00000
     16      10.5024      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3113      1.00000
      2      -4.3959      1.00000
      3      -2.9938      1.00000
      4      -1.1536      1.00000
      5      -1.0105      1.00000
      6      -0.1583      1.00000
      7       1.1276      1.00000
      8       1.9824      1.00000
      9       3.3866      0.29630
     10       4.1022     -0.00000
     11       5.6916     -0.00000
     12       7.0621     -0.00000
     13       7.9858     -0.00000
     14       9.4657      0.00000
     15       9.9062      0.00000
     16      10.4340      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3112      1.00000
      2      -4.3957      1.00000
      3      -2.9937      1.00000
      4      -1.1536      1.00000
      5      -1.0104      1.00000
      6      -0.1582      1.00000
      7       1.1276      1.00000
      8       1.9828      1.00000
      9       3.3868      0.29549
     10       4.1024     -0.00000
     11       5.6917     -0.00000
     12       7.0621     -0.00000
     13       7.9865     -0.00000
     14       9.4695      0.00000
     15       9.9052      0.00000
     16      10.4732      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3113      1.00000
      2      -4.3958      1.00000
      3      -2.9938      1.00000
      4      -1.1536      1.00000
      5      -1.0105      1.00000
      6      -0.1583      1.00000
      7       1.1276      1.00000
      8       1.9825      1.00000
      9       3.3867      0.29592
     10       4.1023     -0.00000
     11       5.6916     -0.00000
     12       7.0621     -0.00000
     13       7.9861     -0.00000
     14       9.4644      0.00000
     15       9.9058      0.00000
     16      10.4789      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9903      1.00000
      2      -8.0821      1.00000
      3      -6.6869      1.00000
      4      -4.7697      1.00000
      5      -2.3029      1.00000
      6       0.3643      1.00000
      7       3.5748     -0.03524
      8       6.1451     -0.00000
      9       6.7905     -0.00000
     10       7.8833     -0.00000
     11       7.9958     -0.00000
     12       8.5658     -0.00000
     13       8.7383     -0.00000
     14       9.5597      0.00000
     15       9.7167      0.00000
     16       9.7624      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9903      1.00000
      2      -8.0821      1.00000
      3      -6.6868      1.00000
      4      -4.7697      1.00000
      5      -2.3029      1.00000
      6       0.3643      1.00000
      7       3.5748     -0.03524
      8       6.1452     -0.00000
      9       6.7905     -0.00000
     10       7.8830     -0.00000
     11       7.9958     -0.00000
     12       8.5659     -0.00000
     13       8.7379     -0.00000
     14       9.5664      0.00000
     15       9.7287      0.00000
     16       9.8074      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9903      1.00000
      2      -8.0821      1.00000
      3      -6.6869      1.00000
      4      -4.7698      1.00000
      5      -2.3029      1.00000
      6       0.3643      1.00000
      7       3.5748     -0.03524
      8       6.1451     -0.00000
      9       6.7905     -0.00000
     10       7.8833     -0.00000
     11       7.9958     -0.00000
     12       8.5658     -0.00000
     13       8.7383     -0.00000
     14       9.5753      0.00000
     15       9.7295      0.00000
     16       9.9600      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5420      1.00000
      2      -5.6286      1.00000
      3      -4.2233      1.00000
      4      -2.3036      1.00000
      5       0.1072      1.00000
      6       1.8780      1.00000
      7       2.6140      1.00000
      8       3.3569      0.41648
      9       4.4338     -0.00000
     10       5.5894     -0.00000
     11       6.1179     -0.00000
     12       6.4262     -0.00000
     13       7.1311     -0.00000
     14       8.2269     -0.00000
     15       8.5698     -0.00000
     16       8.9360      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5420      1.00000
      2      -5.6286      1.00000
      3      -4.2232      1.00000
      4      -2.3036      1.00000
      5       0.1072      1.00000
      6       1.8780      1.00000
      7       2.6140      1.00000
      8       3.3576      0.41366
      9       4.4340     -0.00000
     10       5.5894     -0.00000
     11       6.1180     -0.00000
     12       6.4261     -0.00000
     13       7.1315     -0.00000
     14       8.3015     -0.00000
     15       8.8950      0.00000
     16       8.9191      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5420      1.00000
      2      -5.6287      1.00000
      3      -4.2233      1.00000
      4      -2.3036      1.00000
      5       0.1072      1.00000
      6       1.8780      1.00000
      7       2.6140      1.00000
      8       3.3571      0.41562
      9       4.4338     -0.00000
     10       5.5894     -0.00000
     11       6.1179     -0.00000
     12       6.4260     -0.00000
     13       7.1312     -0.00000
     14       8.1879     -0.00000
     15       8.6161     -0.00000
     16       8.9400      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5420      1.00000
      2      -5.6287      1.00000
      3      -4.2233      1.00000
      4      -2.3036      1.00000
      5       0.1072      1.00000
      6       1.8780      1.00000
      7       2.6140      1.00000
      8       3.3570      0.41649
      9       4.4338     -0.00000
     10       5.5894     -0.00000
     11       6.1178     -0.00000
     12       6.4261     -0.00000
     13       7.1312     -0.00000
     14       8.2647     -0.00000
     15       8.7912      0.00000
     16       8.9384      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5420      1.00000
      2      -5.6286      1.00000
      3      -4.2232      1.00000
      4      -2.3036      1.00000
      5       0.1072      1.00000
      6       1.8780      1.00000
      7       2.6140      1.00000
      8       3.3571      0.41562
      9       4.4338     -0.00000
     10       5.5894     -0.00000
     11       6.1179     -0.00000
     12       6.4262     -0.00000
     13       7.1307     -0.00000
     14       8.2664     -0.00000
     15       8.5661     -0.00000
     16       8.9389      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5420      1.00000
      2      -5.6286      1.00000
      3      -4.2232      1.00000
      4      -2.3036      1.00000
      5       0.1072      1.00000
      6       1.8780      1.00000
      7       2.6140      1.00000
      8       3.3576      0.41370
      9       4.4340     -0.00000
     10       5.5894     -0.00000
     11       6.1180     -0.00000
     12       6.4260     -0.00000
     13       7.1323     -0.00000
     14       8.2044     -0.00000
     15       8.5608     -0.00000
     16       8.9369      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.8781      1.00000
      2      -2.8357      1.00000
      3      -1.9707      1.00000
      4      -1.9418      1.00000
      5      -0.8090      1.00000
      6      -0.3953      1.00000
      7       1.1525      1.00000
      8       1.9350      1.00000
      9       3.8343     -0.00123
     10       3.9936     -0.00002
     11       5.3634     -0.00000
     12       6.2249     -0.00000
     13       6.4327     -0.00000
     14       6.9382     -0.00000
     15       7.9079     -0.00000
     16       9.0323      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8780      1.00000
      2      -2.8356      1.00000
      3      -1.9707      1.00000
      4      -1.9415      1.00000
      5      -0.8090      1.00000
      6      -0.3952      1.00000
      7       1.1525      1.00000
      8       1.9354      1.00000
      9       3.8344     -0.00122
     10       3.9937     -0.00002
     11       5.3635     -0.00000
     12       6.2250     -0.00000
     13       6.4329     -0.00000
     14       6.9380     -0.00000
     15       7.9080     -0.00000
     16       9.0354      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8781      1.00000
      2      -2.8357      1.00000
      3      -1.9707      1.00000
      4      -1.9417      1.00000
      5      -0.8089      1.00000
      6      -0.3953      1.00000
      7       1.1525      1.00000
      8       1.9351      1.00000
      9       3.8343     -0.00123
     10       3.9936     -0.00002
     11       5.3634     -0.00000
     12       6.2250     -0.00000
     13       6.4329     -0.00000
     14       6.9382     -0.00000
     15       7.9081     -0.00000
     16       9.1451      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4740      1.00000
      2      -2.5681      1.00000
      3      -1.1878      1.00000
      4       0.5554      1.00000
      5       0.7812      1.00000
      6       0.7980      1.00000
      7       1.4933      1.00000
      8       1.7058      1.00000
      9       2.8036      1.00053
     10       2.9433      1.00883
     11       4.2073     -0.00000
     12       4.9698     -0.00000
     13       5.6351     -0.00000
     14       5.8911     -0.00000
     15       7.5288     -0.00000
     16       7.5473     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4740      1.00000
      2      -2.5681      1.00000
      3      -1.1878      1.00000
      4       0.5554      1.00000
      5       0.7812      1.00000
      6       0.7980      1.00000
      7       1.4934      1.00000
      8       1.7058      1.00000
      9       2.8036      1.00053
     10       2.9434      1.00884
     11       4.2073     -0.00000
     12       4.9698     -0.00000
     13       5.6350     -0.00000
     14       5.8912     -0.00000
     15       7.5304     -0.00000
     16       7.5471     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4740      1.00000
      2      -2.5682      1.00000
      3      -1.1878      1.00000
      4       0.5554      1.00000
      5       0.7812      1.00000
      6       0.7980      1.00000
      7       1.4933      1.00000
      8       1.7059      1.00000
      9       2.8037      1.00053
     10       2.9432      1.00882
     11       4.2071     -0.00000
     12       4.9697     -0.00000
     13       5.6352     -0.00000
     14       5.8910     -0.00000
     15       7.5288     -0.00000
     16       7.5472     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.761  23.485   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.880  -0.000  -0.000   5.466  -0.000  -0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000  -0.000   0.000   1.880  -0.000   0.000   5.466
  0.000   0.000   5.466  -0.000  -0.000  15.757  -0.000  -0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.765   0.000
  0.000   0.000  -0.000   0.000   5.466  -0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 13.761  23.485  -0.000  -0.005  -0.000  -0.000  -0.015  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.765   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
115.669 -61.781  -0.000   0.069   0.000   0.000  -0.049  -0.000
-61.781  32.999   0.000  -0.045  -0.000  -0.000   0.027   0.000
 -0.000   0.000   2.141   0.000   0.000  -0.332  -0.000  -0.000
  0.069  -0.045   0.000   1.628  -0.000  -0.000  -0.251   0.000
  0.000  -0.000   0.000  -0.000   2.141  -0.000   0.000  -0.332
  0.000  -0.000  -0.332  -0.000  -0.000   0.051   0.000   0.000
 -0.049   0.027  -0.000  -0.251   0.000   0.000   0.039  -0.000
 -0.000   0.000  -0.000   0.000  -0.332   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.024   0.013  -0.000   0.004   0.000   0.000  -0.001  -0.000
  0.013  -0.007   0.000  -0.002  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.004  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.5763: real time     44.9316
    FORNL :  cpu time      0.3895: real time      0.3949
    FORCOR:  cpu time      1.9512: real time      1.9635
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.413E-04 -.671E-04 0.183E+03   0.407E-13 0.251E-13 -.182E+03   -.509E-04 0.753E-04 -.147E+01
   0.293E-04 -.191E-04 0.912E+02   0.434E-14 0.520E-14 -.917E+02   -.264E-04 0.172E-04 0.557E+00
   0.847E-05 -.219E-05 0.112E+00   -.144E-12 -.843E-13 -.116E+00   -.162E-04 0.606E-05 0.318E-02
   -.517E-04 0.241E-04 -.910E+02   0.139E-12 0.846E-13 0.915E+02   0.581E-04 -.264E-04 -.613E+00
   -.218E-06 -.507E-04 -.184E+03   -.495E-13 -.275E-13 0.182E+03   0.641E-05 0.469E-04 0.153E+01
 -----------------------------------------------------------------------------------------------
   0.283E-04 -.121E-03 -.607E-02   -.971E-14 0.313E-14 0.568E-13   -.290E-04 0.119E-03 0.110E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000008      0.000007      0.210964
      0.00000      0.00000      2.33748         0.000004     -0.000003      0.064594
      1.42873      0.82488      4.66619        -0.000007      0.000003     -0.001831
      2.85746      1.64976      6.99498         0.000006     -0.000002     -0.093826
      0.00000      0.00000      9.32257         0.000006     -0.000005     -0.179900
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000002      0.005823


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.91089150 eV

  energy  without entropy=      -13.89639829  energy(sigma->0) =      -13.90606043
 
 d Force = 0.2630300E-02[ 0.246E-02, 0.280E-02]  d Energy = 0.2686872E-02-0.566E-04
 d Force =-0.2589827E+01[-0.259E+01,-0.259E+01]  d Ewald  =-0.2589827E+01 0.119E-06


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


    POTLOK:  cpu time      1.9678: real time      1.9799


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.219E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.4163
 eigenvalue spectrum of G is  5.4163


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


    WAVPRE:  cpu time      0.0060: real time      0.0349
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0329: real time      0.0331
    POTLOK:  cpu time      1.9639: real time      1.9761
    EDDIAG:  cpu time     64.1856: real time     64.7838
    CHARGE:  cpu time      0.1288: real time      0.1302
 writing wavefunctions
     LOOP+:  cpu time    988.7928: real time    997.9045


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


    POTLOK:  cpu time      0.7242: real time      0.7313
    SETDIJ:  cpu time      1.2466: real time      1.2528
    TRIAL :  cpu time     65.3660: real time     65.9700
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1297: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     67.4712: real time     68.0910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4333197E-01  (-0.2659179E-01)
 number of electron      15.0000000 magnetization      -0.0045620
 augmentation part       -0.0006926 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -717.43957276
  -exchange      EXHF   =        33.42608353
  -V(xc)+E(xc)   XCENC  =       -83.50799014
  PAW double counting   =     99557.19210365   -99456.24069868
  entropy T*S    EENTRO =        -0.01487227
  eigenvalues    EBANDS =       -37.49989711
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86755101 eV

  energy without entropy =      -13.85267874  energy(sigma->0) =      -13.86259358
  exchange ACFDT corr.  =        -0.01898959  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7290
    SETDIJ:  cpu time      1.2397: real time      1.2455
    TRIAL :  cpu time     65.2480: real time     65.8398
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.3415: real time     67.9471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2019705E-01  (-0.1804262E-01)
 number of electron      15.0000000 magnetization      -0.0046957
 augmentation part       -0.0005871 magnetization      -0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -719.97072417
  -exchange      EXHF   =        33.43935746
  -V(xc)+E(xc)   XCENC  =       -83.50359521
  PAW double counting   =     99550.18034630   -99449.22923751
  entropy T*S    EENTRO =        -0.01496741
  eigenvalues    EBANDS =       -35.00621968
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88774806 eV

  energy without entropy =      -13.87278065  energy(sigma->0) =      -13.88275892
  exchange ACFDT corr.  =        -0.01912704  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7284
    SETDIJ:  cpu time      1.2355: real time      1.2412
    TRIAL :  cpu time     65.4479: real time     66.0333
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1296: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     67.5371: real time     68.1358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1363161E-01  (-0.1133694E-01)
 number of electron      15.0000000 magnetization      -0.0048886
 augmentation part       -0.0004617 magnetization      -0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -721.36109822
  -exchange      EXHF   =        33.45032940
  -V(xc)+E(xc)   XCENC  =       -83.50007529
  PAW double counting   =     99548.32963341   -99447.37863485
  entropy T*S    EENTRO =        -0.01503071
  eigenvalues    EBANDS =       -33.64376375
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90137967 eV

  energy without entropy =      -13.88634895  energy(sigma->0) =      -13.89636943
  exchange ACFDT corr.  =        -0.01922350  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7283
    SETDIJ:  cpu time      1.2430: real time      1.2489
    TRIAL :  cpu time     65.5518: real time     66.1452
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1288: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     67.6476: real time     68.2545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8699281E-02  (-0.5977727E-02)
 number of electron      15.0000000 magnetization      -0.0051206
 augmentation part       -0.0003395 magnetization      -0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -720.96312466
  -exchange      EXHF   =        33.45420836
  -V(xc)+E(xc)   XCENC  =       -83.49901619
  PAW double counting   =     99563.35727106   -99462.40609066
  entropy T*S    EENTRO =        -0.01507004
  eigenvalues    EBANDS =       -34.05549318
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91007895 eV

  energy without entropy =      -13.89500891  energy(sigma->0) =      -13.90505560
  exchange ACFDT corr.  =        -0.01925291  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7288
    SETDIJ:  cpu time      1.2423: real time      1.2480
    TRIAL :  cpu time     65.6540: real time     66.2438
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     67.7500: real time     68.3539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4341075E-02  (-0.3122221E-02)
 number of electron      15.0000000 magnetization      -0.0053751
 augmentation part       -0.0002297 magnetization      -0.0000062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -720.22829668
  -exchange      EXHF   =        33.45437885
  -V(xc)+E(xc)   XCENC  =       -83.49915298
  PAW double counting   =     99607.10102717   -99506.14955593
  entropy T*S    EENTRO =        -0.01509831
  eigenvalues    EBANDS =       -34.79494744
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91442002 eV

  energy without entropy =      -13.89932171  energy(sigma->0) =      -13.90938725
  exchange ACFDT corr.  =        -0.01929368  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7285
    SETDIJ:  cpu time      1.2424: real time      1.2483
    TRIAL :  cpu time     65.2813: real time     65.8715
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1295: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     67.3776: real time     67.9813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2454369E-02  (-0.1990194E-02)
 number of electron      15.0000000 magnetization      -0.0056460
 augmentation part       -0.0001341 magnetization      -0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -720.14073402
  -exchange      EXHF   =        33.45423418
  -V(xc)+E(xc)   XCENC  =       -83.49928182
  PAW double counting   =     99682.76596955   -99581.81427315
  entropy T*S    EENTRO =        -0.01511875
  eigenvalues    EBANDS =       -34.88488785
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91687439 eV

  energy without entropy =      -13.90175564  energy(sigma->0) =      -13.91183481
  exchange ACFDT corr.  =        -0.01935140  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7281
    SETDIJ:  cpu time      1.2435: real time      1.2492
    TRIAL :  cpu time     65.7148: real time     66.3123
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.8107: real time     68.4217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1469415E-02  (-0.9652479E-03)
 number of electron      15.0000000 magnetization      -0.0059314
 augmentation part       -0.0000551 magnetization      -0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -720.43782720
  -exchange      EXHF   =        33.45427417
  -V(xc)+E(xc)   XCENC  =       -83.49928256
  PAW double counting   =     99777.56816348   -99676.61640540
  entropy T*S    EENTRO =        -0.01513385
  eigenvalues    EBANDS =       -34.58934458
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91834381 eV

  energy without entropy =      -13.90320996  energy(sigma->0) =      -13.91329919
  exchange ACFDT corr.  =        -0.01941605  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7281
    SETDIJ:  cpu time      1.2428: real time      1.2488
    TRIAL :  cpu time     65.7022: real time     66.2939
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.7978: real time     68.4033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7459317E-03  (-0.6419365E-03)
 number of electron      15.0000000 magnetization      -0.0062309
 augmentation part        0.0000091 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -720.55230247
  -exchange      EXHF   =        33.45398580
  -V(xc)+E(xc)   XCENC  =       -83.49939955
  PAW double counting   =     99874.69759677   -99773.74578579
  entropy T*S    EENTRO =        -0.01514598
  eigenvalues    EBANDS =       -34.47524770
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91908974 eV

  energy without entropy =      -13.90394376  energy(sigma->0) =      -13.91404108
  exchange ACFDT corr.  =        -0.01945901  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7290
    SETDIJ:  cpu time      1.2426: real time      1.2483
    TRIAL :  cpu time     65.1692: real time     65.7618
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.2659: real time     67.8720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5173083E-03  (-0.3739364E-03)
 number of electron      15.0000000 magnetization      -0.0065449
 augmentation part        0.0000630 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -720.41208408
  -exchange      EXHF   =        33.45348815
  -V(xc)+E(xc)   XCENC  =       -83.49962180
  PAW double counting   =     99968.94234274   -99867.99061364
  entropy T*S    EENTRO =        -0.01515689
  eigenvalues    EBANDS =       -34.61516948
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91960705 eV

  energy without entropy =      -13.90445016  energy(sigma->0) =      -13.91455475
  exchange ACFDT corr.  =        -0.01948007  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7288
    SETDIJ:  cpu time      1.2375: real time      1.2430
    TRIAL :  cpu time     64.8712: real time     65.4577
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     66.9621: real time     67.5619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2877704E-03  (-0.1920816E-03)
 number of electron      15.0000000 magnetization      -0.0068745
 augmentation part        0.0001104 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -720.28661085
  -exchange      EXHF   =        33.45333810
  -V(xc)+E(xc)   XCENC  =       -83.49973111
  PAW double counting   =    100061.86377758   -99960.91219361
  entropy T*S    EENTRO =        -0.01516809
  eigenvalues    EBANDS =       -34.74051508
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91989482 eV

  energy without entropy =      -13.90472672  energy(sigma->0) =      -13.91483879
  exchange ACFDT corr.  =        -0.01949502  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7213: real time      0.7277
    SETDIJ:  cpu time      1.2362: real time      1.2418
    TRIAL :  cpu time     65.5672: real time     66.1596
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1298: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     67.6565: real time     68.2623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1516562E-03  (-0.1032537E-03)
 number of electron      15.0000000 magnetization      -0.0072206
 augmentation part        0.0001520 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -720.31606397
  -exchange      EXHF   =        33.45367497
  -V(xc)+E(xc)   XCENC  =       -83.49965137
  PAW double counting   =    100152.85472501  -100051.90322656
  entropy T*S    EENTRO =        -0.01517837
  eigenvalues    EBANDS =       -34.71153350
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92004647 eV

  energy without entropy =      -13.90486810  energy(sigma->0) =      -13.91498702
  exchange ACFDT corr.  =        -0.01951525  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7284
    SETDIJ:  cpu time      1.2363: real time      1.2422
    TRIAL :  cpu time     64.9454: real time     65.5324
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.0350: real time     67.6357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7722525E-04  (-0.4425387E-04)
 number of electron      15.0000000 magnetization      -0.0075833
 augmentation part        0.0001858 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -720.40954467
  -exchange      EXHF   =        33.45411527
  -V(xc)+E(xc)   XCENC  =       -83.49951573
  PAW double counting   =    100236.85094555  -100135.89948295
  entropy T*S    EENTRO =        -0.01518554
  eigenvalues    EBANDS =       -34.61865984
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92012370 eV

  energy without entropy =      -13.90493816  energy(sigma->0) =      -13.91506185
  exchange ACFDT corr.  =        -0.01953812  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7284
    SETDIJ:  cpu time      1.2361: real time      1.2417
    TRIAL :  cpu time     65.5248: real time     66.1164
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1291: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.6138: real time     68.2188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3310358E-04  (-0.2381734E-04)
 number of electron      15.0000000 magnetization      -0.0079632
 augmentation part        0.0002116 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -720.44506399
  -exchange      EXHF   =        33.45429790
  -V(xc)+E(xc)   XCENC  =       -83.49946434
  PAW double counting   =    100307.71255402  -100206.76115196
  entropy T*S    EENTRO =        -0.01518975
  eigenvalues    EBANDS =       -34.58333992
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92015680 eV

  energy without entropy =      -13.90496705  energy(sigma->0) =      -13.91509355
  exchange ACFDT corr.  =        -0.01955685  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7284
    SETDIJ:  cpu time      1.2372: real time      1.2433
    TRIAL :  cpu time     65.1241: real time     65.7132
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.2152: real time     67.8178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1836041E-04  (-0.1281697E-04)
 number of electron      15.0000000 magnetization      -0.0083615
 augmentation part        0.0002298 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -720.41419868
  -exchange      EXHF   =        33.45423704
  -V(xc)+E(xc)   XCENC  =       -83.49949754
  PAW double counting   =    100364.24072342  -100263.28929451
  entropy T*S    EENTRO =        -0.01519267
  eigenvalues    EBANDS =       -34.61415217
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92017516 eV

  energy without entropy =      -13.90498250  energy(sigma->0) =      -13.91511094
  exchange ACFDT corr.  =        -0.01957000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7291
    SETDIJ:  cpu time      1.2377: real time      1.2436
    TRIAL :  cpu time     65.3262: real time     65.9184
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     64.8439: real time     65.4439
    CHARGE:  cpu time      0.1279: real time      0.1293
    --------------------------------------------
      LOOP:  cpu time    132.2606: real time    133.4664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9740936E-05  (-0.7643940E-05)
 number of electron      15.0000000 magnetization      -0.0087790
 augmentation part        0.0002416 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       421.63581279
  -Hartree energ DENC   =      -720.38078195
  -exchange      EXHF   =        33.45416648
  -V(xc)+E(xc)   XCENC  =       -83.49953889
  PAW double counting   =    100408.31515939  -100307.36374588
  entropy T*S    EENTRO =        -0.01519508
  eigenvalues    EBANDS =       -34.64743398
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92018490 eV

  energy without entropy =      -13.90498982  energy(sigma->0) =      -13.91511988
  exchange ACFDT corr.  =        -0.01958048  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1777


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7736       2 -69.6846       3 -69.7752       4 -69.6830       5 -69.7594
 
 
 
 E-fermi :   3.3186     XC(G=0):  -5.0999     alpha+bet : -8.9779

 Fermi energy:         3.3185850215

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.9470      1.00000
      3      -8.5543      1.00000
      4      -6.6557      1.00000
      5      -4.1730      1.00000
      6      -1.4697      1.00000
      7       1.8485      1.00000
      8       4.7389     -0.00000
      9       5.3442     -0.00000
     10       7.9132     -0.00000
     11       8.0357     -0.00000
     12      11.9015      0.00000
     13      12.2305      0.00000
     14      16.0544      0.00000
     15      16.2358      0.00000
     16      16.5130      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2840      1.00000
      2      -9.3348      1.00000
      3      -7.9387      1.00000
      4      -6.0344      1.00000
      5      -3.5373      1.00000
      6      -0.8517      1.00000
      7       2.4704      1.00000
      8       5.2695     -0.00000
      9       5.8553     -0.00000
     10       8.3830     -0.00000
     11       8.4981     -0.00000
     12      10.6146      0.00000
     13      11.2062      0.00000
     14      12.3354      0.00000
     15      12.4007      0.00000
     16      12.8798      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2840      1.00000
      2      -9.3348      1.00000
      3      -7.9387      1.00000
      4      -6.0344      1.00000
      5      -3.5373      1.00000
      6      -0.8517      1.00000
      7       2.4704      1.00000
      8       5.2695     -0.00000
      9       5.8553     -0.00000
     10       8.3830     -0.00000
     11       8.4981     -0.00000
     12      10.6145      0.00000
     13      11.2061      0.00000
     14      12.3385      0.00000
     15      12.4014      0.00000
     16      12.8839      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2840      1.00000
      2      -9.3348      1.00000
      3      -7.9387      1.00000
      4      -6.0344      1.00000
      5      -3.5373      1.00000
      6      -0.8517      1.00000
      7       2.4704      1.00000
      8       5.2695     -0.00000
      9       5.8553     -0.00000
     10       8.3830     -0.00000
     11       8.4981     -0.00000
     12      10.6146      0.00000
     13      11.2061      0.00000
     14      12.3356      0.00000
     15      12.4009      0.00000
     16      12.8799      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4506      1.00000
      2      -7.4965      1.00000
      3      -6.0905      1.00000
      4      -4.1736      1.00000
      5      -1.6550      1.00000
      6       0.9529      1.00000
      7       3.8137     -0.00130
      8       4.7091     -0.00000
      9       5.5006     -0.00000
     10       6.6005     -0.00000
     11       7.0685     -0.00000
     12       7.4340     -0.00000
     13       8.3836     -0.00000
     14       9.8824      0.00000
     15      10.1231      0.00000
     16      10.5167      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4506      1.00000
      2      -7.4965      1.00000
      3      -6.0906      1.00000
      4      -4.1737      1.00000
      5      -1.6551      1.00000
      6       0.9529      1.00000
      7       3.8137     -0.00130
      8       4.7090     -0.00000
      9       5.5004     -0.00000
     10       6.6004     -0.00000
     11       7.0684     -0.00000
     12       7.4340     -0.00000
     13       8.3835     -0.00000
     14       9.8830      0.00000
     15      10.1225      0.00000
     16      10.5182      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4506      1.00000
      2      -7.4965      1.00000
      3      -6.0905      1.00000
      4      -4.1736      1.00000
      5      -1.6551      1.00000
      6       0.9529      1.00000
      7       3.8137     -0.00130
      8       4.7091     -0.00000
      9       5.5005     -0.00000
     10       6.6005     -0.00000
     11       7.0685     -0.00000
     12       7.4340     -0.00000
     13       8.3836     -0.00000
     14       9.8823      0.00000
     15      10.1226      0.00000
     16      10.5165      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3839      1.00000
      2      -4.4234      1.00000
      3      -3.0149      1.00000
      4      -1.1844      1.00000
      5      -1.0818      1.00000
      6      -0.1809      1.00000
      7       1.1216      1.00000
      8       1.9944      1.00000
      9       3.3626      0.31820
     10       4.1059     -0.00000
     11       5.7152     -0.00000
     12       7.1037     -0.00000
     13       7.9911     -0.00000
     14       9.4875      0.00000
     15       9.9310      0.00000
     16      10.5186      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3839      1.00000
      2      -4.4235      1.00000
      3      -3.0150      1.00000
      4      -1.1845      1.00000
      5      -1.0818      1.00000
      6      -0.1809      1.00000
      7       1.1215      1.00000
      8       1.9942      1.00000
      9       3.3625      0.31887
     10       4.1058     -0.00000
     11       5.7151     -0.00000
     12       7.1036     -0.00000
     13       7.9911     -0.00000
     14       9.4879      0.00000
     15       9.9308      0.00000
     16      10.4978      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3839      1.00000
      2      -4.4234      1.00000
      3      -3.0150      1.00000
      4      -1.1844      1.00000
      5      -1.0818      1.00000
      6      -0.1809      1.00000
      7       1.1216      1.00000
      8       1.9944      1.00000
      9       3.3626      0.31823
     10       4.1059     -0.00000
     11       5.7152     -0.00000
     12       7.1037     -0.00000
     13       7.9911     -0.00000
     14       9.4867      0.00000
     15       9.9311      0.00000
     16      10.4817      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0623      1.00000
      2      -8.1100      1.00000
      3      -6.7073      1.00000
      4      -4.7938      1.00000
      5      -2.2767      1.00000
      6       0.3664      1.00000
      7       3.6146     -0.02868
      8       6.1649     -0.00000
      9       6.8093     -0.00000
     10       7.8306     -0.00000
     11       7.9384     -0.00000
     12       8.5397     -0.00000
     13       8.7265     -0.00000
     14       9.5581      0.00000
     15       9.7331      0.00000
     16       9.7793      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0623      1.00000
      2      -8.1100      1.00000
      3      -6.7073      1.00000
      4      -4.7938      1.00000
      5      -2.2767      1.00000
      6       0.3664      1.00000
      7       3.6146     -0.02868
      8       6.1649     -0.00000
      9       6.8093     -0.00000
     10       7.8305     -0.00000
     11       7.9384     -0.00000
     12       8.5397     -0.00000
     13       8.7265     -0.00000
     14       9.5523      0.00000
     15       9.7194      0.00000
     16       9.7593      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0623      1.00000
      2      -8.1100      1.00000
      3      -6.7073      1.00000
      4      -4.7938      1.00000
      5      -2.2767      1.00000
      6       0.3665      1.00000
      7       3.6146     -0.02868
      8       6.1649     -0.00000
      9       6.8093     -0.00000
     10       7.8306     -0.00000
     11       7.9384     -0.00000
     12       8.5398     -0.00000
     13       8.7265     -0.00000
     14       9.5535      0.00000
     15       9.7243      0.00000
     16       9.7763      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6144      1.00000
      2      -5.6564      1.00000
      3      -4.2440      1.00000
      4      -2.3293      1.00000
      5       0.1282      1.00000
      6       1.8174      1.00000
      7       2.5926      1.00000
      8       3.3500      0.37454
      9       4.4153     -0.00000
     10       5.5734     -0.00000
     11       6.0855     -0.00000
     12       6.4165     -0.00000
     13       7.1239     -0.00000
     14       8.1922     -0.00000
     15       8.5448     -0.00000
     16       8.9602      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6144      1.00000
      2      -5.6564      1.00000
      3      -4.2441      1.00000
      4      -2.3293      1.00000
      5       0.1282      1.00000
      6       1.8175      1.00000
      7       2.5926      1.00000
      8       3.3497      0.37597
      9       4.4152     -0.00000
     10       5.5734     -0.00000
     11       6.0854     -0.00000
     12       6.4166     -0.00000
     13       7.1237     -0.00000
     14       8.1877     -0.00000
     15       8.5725     -0.00000
     16       8.9629      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6144      1.00000
      2      -5.6563      1.00000
      3      -4.2440      1.00000
      4      -2.3293      1.00000
      5       0.1283      1.00000
      6       1.8174      1.00000
      7       2.5926      1.00000
      8       3.3500      0.37466
      9       4.4153     -0.00000
     10       5.5734     -0.00000
     11       6.0855     -0.00000
     12       6.4166     -0.00000
     13       7.1236     -0.00000
     14       8.2465     -0.00000
     15       8.6622     -0.00000
     16       8.9662      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6144      1.00000
      2      -5.6563      1.00000
      3      -4.2440      1.00000
      4      -2.3293      1.00000
      5       0.1283      1.00000
      6       1.8174      1.00000
      7       2.5926      1.00000
      8       3.3500      0.37459
      9       4.4153     -0.00000
     10       5.5734     -0.00000
     11       6.0855     -0.00000
     12       6.4166     -0.00000
     13       7.1235     -0.00000
     14       8.1832     -0.00000
     15       8.5499     -0.00000
     16       8.9616      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6144      1.00000
      2      -5.6564      1.00000
      3      -4.2441      1.00000
      4      -2.3293      1.00000
      5       0.1282      1.00000
      6       1.8174      1.00000
      7       2.5926      1.00000
      8       3.3500      0.37482
      9       4.4153     -0.00000
     10       5.5734     -0.00000
     11       6.0855     -0.00000
     12       6.4165     -0.00000
     13       7.1238     -0.00000
     14       8.2735     -0.00000
     15       8.5740     -0.00000
     16       8.9769      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6144      1.00000
      2      -5.6564      1.00000
      3      -4.2441      1.00000
      4      -2.3293      1.00000
      5       0.1282      1.00000
      6       1.8174      1.00000
      7       2.5926      1.00000
      8       3.3497      0.37604
      9       4.4152     -0.00000
     10       5.5734     -0.00000
     11       6.0854     -0.00000
     12       6.4165     -0.00000
     13       7.1238     -0.00000
     14       8.1936     -0.00000
     15       8.5664     -0.00000
     16       8.9607      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9501      1.00000
      2      -2.9093      1.00000
      3      -1.9949      1.00000
      4      -1.9732      1.00000
      5      -0.8323      1.00000
      6      -0.4163      1.00000
      7       1.1251      1.00000
      8       1.9153      1.00000
      9       3.8513     -0.00054
     10       4.0147     -0.00001
     11       5.3115     -0.00000
     12       6.2165     -0.00000
     13       6.4251     -0.00000
     14       6.9353     -0.00000
     15       7.8903     -0.00000
     16       9.0869      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9501      1.00000
      2      -2.9094      1.00000
      3      -1.9949      1.00000
      4      -1.9733      1.00000
      5      -0.8323      1.00000
      6      -0.4164      1.00000
      7       1.1250      1.00000
      8       1.9151      1.00000
      9       3.8512     -0.00055
     10       4.0147     -0.00001
     11       5.3114     -0.00000
     12       6.2164     -0.00000
     13       6.4251     -0.00000
     14       6.9356     -0.00000
     15       7.8905     -0.00000
     16       9.1775      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9501      1.00000
      2      -2.9093      1.00000
      3      -1.9948      1.00000
      4      -1.9732      1.00000
      5      -0.8323      1.00000
      6      -0.4163      1.00000
      7       1.1251      1.00000
      8       1.9153      1.00000
      9       3.8513     -0.00054
     10       4.0147     -0.00001
     11       5.3115     -0.00000
     12       6.2164     -0.00000
     13       6.4251     -0.00000
     14       6.9353     -0.00000
     15       7.8912     -0.00000
     16       9.3358      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5468      1.00000
      2      -2.5959      1.00000
      3      -1.2095      1.00000
      4       0.5249      1.00000
      5       0.7060      1.00000
      6       0.7269      1.00000
      7       1.4733      1.00000
      8       1.6767      1.00000
      9       2.7954      1.00067
     10       2.9242      1.00870
     11       4.2197     -0.00000
     12       4.9481     -0.00000
     13       5.6169     -0.00000
     14       5.8963     -0.00000
     15       7.5496     -0.00000
     16       7.5804     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5468      1.00000
      2      -2.5959      1.00000
      3      -1.2095      1.00000
      4       0.5249      1.00000
      5       0.7060      1.00000
      6       0.7269      1.00000
      7       1.4732      1.00000
      8       1.6767      1.00000
      9       2.7954      1.00067
     10       2.9241      1.00869
     11       4.2197     -0.00000
     12       4.9481     -0.00000
     13       5.6169     -0.00000
     14       5.8963     -0.00000
     15       7.5614     -0.00000
     16       7.5939     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5468      1.00000
      2      -2.5959      1.00000
      3      -1.2094      1.00000
      4       0.5249      1.00000
      5       0.7060      1.00000
      6       0.7269      1.00000
      7       1.4733      1.00000
      8       1.6767      1.00000
      9       2.7954      1.00067
     10       2.9242      1.00871
     11       4.2198     -0.00000
     12       4.9481     -0.00000
     13       5.6169     -0.00000
     14       5.8964     -0.00000
     15       7.5493     -0.00000
     16       7.5801     -0.00000
 Fermi energy:         3.3185850215

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8978      1.00000
      2      -9.9512      1.00000
      3      -8.5574      1.00000
      4      -6.6596      1.00000
      5      -4.1762      1.00000
      6      -1.4748      1.00000
      7       1.8459      1.00000
      8       4.7369     -0.00000
      9       5.3436     -0.00000
     10       7.9121     -0.00000
     11       8.0342     -0.00000
     12      11.9000      0.00000
     13      12.2292      0.00000
     14      16.0515      0.00000
     15      16.2289      0.00000
     16      16.6393      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2871      1.00000
      2      -9.3392      1.00000
      3      -7.9419      1.00000
      4      -6.0385      1.00000
      5      -3.5406      1.00000
      6      -0.8571      1.00000
      7       2.4677      1.00000
      8       5.2673     -0.00000
      9       5.8546     -0.00000
     10       8.3818     -0.00000
     11       8.4966     -0.00000
     12      10.6119      0.00000
     13      11.2024      0.00000
     14      12.3334      0.00000
     15      12.3999      0.00000
     16      12.8831      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2871      1.00000
      2      -9.3392      1.00000
      3      -7.9419      1.00000
      4      -6.0385      1.00000
      5      -3.5406      1.00000
      6      -0.8570      1.00000
      7       2.4677      1.00000
      8       5.2673     -0.00000
      9       5.8546     -0.00000
     10       8.3818     -0.00000
     11       8.4966     -0.00000
     12      10.6120      0.00000
     13      11.2024      0.00000
     14      12.3367      0.00000
     15      12.3991      0.00000
     16      12.8862      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2871      1.00000
      2      -9.3392      1.00000
      3      -7.9419      1.00000
      4      -6.0385      1.00000
      5      -3.5406      1.00000
      6      -0.8570      1.00000
      7       2.4677      1.00000
      8       5.2673     -0.00000
      9       5.8546     -0.00000
     10       8.3818     -0.00000
     11       8.4966     -0.00000
     12      10.6119      0.00000
     13      11.2023      0.00000
     14      12.3337      0.00000
     15      12.3990      0.00000
     16      12.8808      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4538      1.00000
      2      -7.5011      1.00000
      3      -6.0939      1.00000
      4      -4.1780      1.00000
      5      -1.6584      1.00000
      6       0.9474      1.00000
      7       3.8110     -0.00135
      8       4.7042     -0.00000
      9       5.4950     -0.00000
     10       6.5974     -0.00000
     11       7.0658     -0.00000
     12       7.4329     -0.00000
     13       8.3794     -0.00000
     14       9.8815      0.00000
     15      10.1203      0.00000
     16      10.5148      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4538      1.00000
      2      -7.5011      1.00000
      3      -6.0939      1.00000
      4      -4.1780      1.00000
      5      -1.6584      1.00000
      6       0.9475      1.00000
      7       3.8110     -0.00135
      8       4.7044     -0.00000
      9       5.4952     -0.00000
     10       6.5974     -0.00000
     11       7.0659     -0.00000
     12       7.4330     -0.00000
     13       8.3795     -0.00000
     14       9.8811      0.00000
     15      10.1208      0.00000
     16      10.5145      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4538      1.00000
      2      -7.5011      1.00000
      3      -6.0939      1.00000
      4      -4.1780      1.00000
      5      -1.6584      1.00000
      6       0.9475      1.00000
      7       3.8110     -0.00135
      8       4.7043     -0.00000
      9       5.4951     -0.00000
     10       6.5974     -0.00000
     11       7.0658     -0.00000
     12       7.4329     -0.00000
     13       8.3794     -0.00000
     14       9.8811      0.00000
     15      10.1206      0.00000
     16      10.5145      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3874      1.00000
      2      -4.4287      1.00000
      3      -3.0186      1.00000
      4      -1.1890      1.00000
      5      -1.0855      1.00000
      6      -0.1862      1.00000
      7       1.1186      1.00000
      8       1.9886      1.00000
      9       3.3569      0.33523
     10       4.0997     -0.00000
     11       5.7116     -0.00000
     12       7.1008     -0.00000
     13       7.9866     -0.00000
     14       9.4850      0.00000
     15       9.9307      0.00000
     16      10.3711      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3873      1.00000
      2      -4.4286      1.00000
      3      -3.0185      1.00000
      4      -1.1889      1.00000
      5      -1.0854      1.00000
      6      -0.1861      1.00000
      7       1.1186      1.00000
      8       1.9888      1.00000
      9       3.3570      0.33478
     10       4.0998     -0.00000
     11       5.7116     -0.00000
     12       7.1008     -0.00000
     13       7.9868     -0.00000
     14       9.4863      0.00000
     15       9.9300      0.00000
     16      10.4522      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3874      1.00000
      2      -4.4287      1.00000
      3      -3.0186      1.00000
      4      -1.1890      1.00000
      5      -1.0855      1.00000
      6      -0.1861      1.00000
      7       1.1186      1.00000
      8       1.9887      1.00000
      9       3.3569      0.33524
     10       4.0997     -0.00000
     11       5.7116     -0.00000
     12       7.1008     -0.00000
     13       7.9867     -0.00000
     14       9.4851      0.00000
     15       9.9301      0.00000
     16      10.4699      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0654      1.00000
      2      -8.1146      1.00000
      3      -6.7106      1.00000
      4      -4.7980      1.00000
      5      -2.2801      1.00000
      6       0.3608      1.00000
      7       3.6118     -0.02915
      8       6.1622     -0.00000
      9       6.8087     -0.00000
     10       7.8280     -0.00000
     11       7.9359     -0.00000
     12       8.5349     -0.00000
     13       8.7219     -0.00000
     14       9.5480      0.00000
     15       9.7128      0.00000
     16       9.7671      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0654      1.00000
      2      -8.1145      1.00000
      3      -6.7106      1.00000
      4      -4.7980      1.00000
      5      -2.2801      1.00000
      6       0.3608      1.00000
      7       3.6118     -0.02915
      8       6.1622     -0.00000
      9       6.8087     -0.00000
     10       7.8279     -0.00000
     11       7.9359     -0.00000
     12       8.5349     -0.00000
     13       8.7217     -0.00000
     14       9.5549      0.00000
     15       9.7350      0.00000
     16       9.7677      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0654      1.00000
      2      -8.1146      1.00000
      3      -6.7106      1.00000
      4      -4.7980      1.00000
      5      -2.2801      1.00000
      6       0.3608      1.00000
      7       3.6118     -0.02915
      8       6.1622     -0.00000
      9       6.8087     -0.00000
     10       7.8281     -0.00000
     11       7.9359     -0.00000
     12       8.5348     -0.00000
     13       8.7221     -0.00000
     14       9.5703      0.00000
     15       9.7373      0.00000
     16       9.8703      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6177      1.00000
      2      -5.6613      1.00000
      3      -4.2475      1.00000
      4      -2.3338      1.00000
      5       0.1251      1.00000
      6       1.8145      1.00000
      7       2.5888      1.00000
      8       3.3409      0.40389
      9       4.4114     -0.00000
     10       5.5705     -0.00000
     11       6.0810     -0.00000
     12       6.4125     -0.00000
     13       7.1195     -0.00000
     14       8.1899     -0.00000
     15       8.5723     -0.00000
     16       8.9600      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6177      1.00000
      2      -5.6612      1.00000
      3      -4.2475      1.00000
      4      -2.3337      1.00000
      5       0.1251      1.00000
      6       1.8145      1.00000
      7       2.5888      1.00000
      8       3.3413      0.40217
      9       4.4116     -0.00000
     10       5.5706     -0.00000
     11       6.0810     -0.00000
     12       6.4124     -0.00000
     13       7.1196     -0.00000
     14       8.2353     -0.00000
     15       8.7368      0.00000
     16       8.9599      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6177      1.00000
      2      -5.6613      1.00000
      3      -4.2475      1.00000
      4      -2.3338      1.00000
      5       0.1251      1.00000
      6       1.8145      1.00000
      7       2.5888      1.00000
      8       3.3410      0.40332
      9       4.4115     -0.00000
     10       5.5705     -0.00000
     11       6.0810     -0.00000
     12       6.4124     -0.00000
     13       7.1196     -0.00000
     14       8.1800     -0.00000
     15       8.6084     -0.00000
     16       8.9631      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6177      1.00000
      2      -5.6613      1.00000
      3      -4.2475      1.00000
      4      -2.3338      1.00000
      5       0.1251      1.00000
      6       1.8145      1.00000
      7       2.5888      1.00000
      8       3.3409      0.40383
      9       4.4115     -0.00000
     10       5.5705     -0.00000
     11       6.0809     -0.00000
     12       6.4124     -0.00000
     13       7.1196     -0.00000
     14       8.2154     -0.00000
     15       8.6683     -0.00000
     16       8.9638      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6177      1.00000
      2      -5.6612      1.00000
      3      -4.2475      1.00000
      4      -2.3337      1.00000
      5       0.1251      1.00000
      6       1.8145      1.00000
      7       2.5888      1.00000
      8       3.3410      0.40328
      9       4.4115     -0.00000
     10       5.5705     -0.00000
     11       6.0810     -0.00000
     12       6.4125     -0.00000
     13       7.1195     -0.00000
     14       8.1918     -0.00000
     15       8.5705     -0.00000
     16       8.9614      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6177      1.00000
      2      -5.6612      1.00000
      3      -4.2475      1.00000
      4      -2.3337      1.00000
      5       0.1251      1.00000
      6       1.8145      1.00000
      7       2.5888      1.00000
      8       3.3413      0.40210
      9       4.4116     -0.00000
     10       5.5705     -0.00000
     11       6.0810     -0.00000
     12       6.4124     -0.00000
     13       7.1199     -0.00000
     14       8.1890     -0.00000
     15       8.5666     -0.00000
     16       8.9602      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9537      1.00000
      2      -2.9128      1.00000
      3      -2.0000      1.00000
      4      -1.9790      1.00000
      5      -0.8356      1.00000
      6      -0.4200      1.00000
      7       1.1218      1.00000
      8       1.9086      1.00000
      9       3.8476     -0.00058
     10       4.0113     -0.00001
     11       5.3085     -0.00000
     12       6.2126     -0.00000
     13       6.4195     -0.00000
     14       6.9291     -0.00000
     15       7.8876     -0.00000
     16       9.0810      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9536      1.00000
      2      -2.9128      1.00000
      3      -2.0000      1.00000
      4      -1.9789      1.00000
      5      -0.8357      1.00000
      6      -0.4200      1.00000
      7       1.1218      1.00000
      8       1.9088      1.00000
      9       3.8477     -0.00058
     10       4.0113     -0.00001
     11       5.3086     -0.00000
     12       6.2126     -0.00000
     13       6.4195     -0.00000
     14       6.9290     -0.00000
     15       7.8876     -0.00000
     16       9.0819      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9537      1.00000
      2      -2.9128      1.00000
      3      -2.0000      1.00000
      4      -1.9790      1.00000
      5      -0.8357      1.00000
      6      -0.4200      1.00000
      7       1.1218      1.00000
      8       1.9087      1.00000
      9       3.8476     -0.00058
     10       4.0113     -0.00001
     11       5.3085     -0.00000
     12       6.2126     -0.00000
     13       6.4195     -0.00000
     14       6.9291     -0.00000
     15       7.8876     -0.00000
     16       9.1108      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5502      1.00000
      2      -2.6010      1.00000
      3      -1.2129      1.00000
      4       0.5207      1.00000
      5       0.7029      1.00000
      6       0.7237      1.00000
      7       1.4693      1.00000
      8       1.6718      1.00000
      9       2.7924      1.00063
     10       2.9208      1.00835
     11       4.2147     -0.00000
     12       4.9441     -0.00000
     13       5.6119     -0.00000
     14       5.8905     -0.00000
     15       7.5455     -0.00000
     16       7.5771     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5501      1.00000
      2      -2.6010      1.00000
      3      -1.2128      1.00000
      4       0.5207      1.00000
      5       0.7029      1.00000
      6       0.7236      1.00000
      7       1.4693      1.00000
      8       1.6718      1.00000
      9       2.7924      1.00063
     10       2.9208      1.00836
     11       4.2148     -0.00000
     12       4.9441     -0.00000
     13       5.6119     -0.00000
     14       5.8905     -0.00000
     15       7.5457     -0.00000
     16       7.5771     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5502      1.00000
      2      -2.6010      1.00000
      3      -1.2129      1.00000
      4       0.5207      1.00000
      5       0.7029      1.00000
      6       0.7237      1.00000
      7       1.4693      1.00000
      8       1.6718      1.00000
      9       2.7924      1.00063
     10       2.9208      1.00835
     11       4.2147     -0.00000
     12       4.9441     -0.00000
     13       5.6120     -0.00000
     14       5.8904     -0.00000
     15       7.5455     -0.00000
     16       7.5771     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 13.762  23.485  -0.000  -0.005   0.000  -0.000  -0.015   0.000
 -0.000  -0.000   1.880  -0.000  -0.000   5.466  -0.000  -0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000  -0.000   0.000   1.880  -0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000  -0.000  15.756  -0.000  -0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.764   0.000
  0.000   0.000  -0.000   0.000   5.466  -0.000   0.000  15.756
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.762  23.485   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.756  -0.000   0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.764   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.756
 total augmentation occupancy for first ion, spin component:           1
115.626 -61.758  -0.000   0.052   0.000   0.000  -0.045  -0.000
-61.758  32.987   0.000  -0.035  -0.000  -0.000   0.025   0.000
 -0.000   0.000   2.137   0.000   0.000  -0.331  -0.000  -0.000
  0.052  -0.035   0.000   1.616  -0.000  -0.000  -0.249   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
 -0.045   0.025  -0.000  -0.249   0.000   0.000   0.038  -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
 -0.066   0.035  -0.000   0.009   0.000   0.000  -0.001  -0.000
  0.035  -0.018   0.000  -0.005  -0.000  -0.000   0.001   0.000
 -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005   0.000  -0.001   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.001   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


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


    FORLOC:  cpu time      0.0018: real time      0.0019
    FORHF :  cpu time     44.7337: real time     45.0879
    FORNL :  cpu time      0.3918: real time      0.3981
    FORCOR:  cpu time      1.9535: real time      1.9652
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.237E-04 -.310E-04 0.184E+03   0.424E-13 0.262E-13 -.183E+03   0.220E-04 0.308E-04 -.140E+01
   0.135E-04 -.342E-04 0.929E+02   0.364E-14 0.304E-14 -.933E+02   -.780E-05 0.393E-04 0.338E+00
   -.171E-04 0.417E-05 0.726E+00   -.148E-12 -.821E-13 -.728E+00   0.154E-04 -.173E-05 -.256E-01
   -.352E-04 0.342E-04 -.918E+02   0.143E-12 0.860E-13 0.923E+02   0.246E-04 -.277E-04 -.574E+00
   -.100E-04 -.186E-04 -.186E+03   -.506E-13 -.301E-13 0.184E+03   0.113E-04 0.950E-05 0.168E+01
 -----------------------------------------------------------------------------------------------
   -.768E-04 -.483E-04 -.156E-01   -.971E-14 0.313E-14 0.000E+00   0.655E-04 0.502E-04 0.203E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000002      0.223653
      0.00000      0.00000      2.35436         0.000007      0.000003     -0.024316
      1.42873      0.82488      4.66571        -0.000000      0.000001     -0.027211
      2.85746      1.64976      6.97047        -0.000009      0.000007     -0.081545
      0.00000      0.00000      9.27556         0.000002     -0.000010     -0.090581
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010      0.000004      0.005125


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92018490 eV

  energy  without entropy=      -13.90498982  energy(sigma->0) =      -13.91511988
 
 d Force = 0.8853928E-02[ 0.586E-02, 0.118E-01]  d Energy = 0.9293404E-02-0.439E-03
 d Force =-0.1242853E+02[-0.125E+02,-0.124E+02]  d Ewald  =-0.1242854E+02 0.128E-04


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


    POTLOK:  cpu time      1.9659: real time      1.9782


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.781E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.4427
 eigenvalue spectrum of G is  7.4427


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


    WAVPRE:  cpu time      0.0060: real time      0.0584
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0327: real time      0.0329
    POTLOK:  cpu time      1.9633: real time      1.9759
    EDDIAG:  cpu time     64.1803: real time     64.7743
    CHARGE:  cpu time      0.1292: real time      0.1305
 writing wavefunctions
     LOOP+:  cpu time   1192.4207: real time   1203.4478


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


    POTLOK:  cpu time      0.7228: real time      0.7292
    SETDIJ:  cpu time      1.2306: real time      1.2364
    TRIAL :  cpu time     65.1112: real time     65.7027
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     67.1991: real time     67.8048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7081459E-02  (-0.4582602E-02)
 number of electron      15.0000000 magnetization      -0.0117917
 augmentation part        0.0001590 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -724.34587352
  -exchange      EXHF   =        33.46977281
  -V(xc)+E(xc)   XCENC  =       -83.49473564
  PAW double counting   =    100336.60052533  -100235.65090603
  entropy T*S    EENTRO =        -0.01551771
  eigenvalues    EBANDS =       -35.97244423
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91309370 eV

  energy without entropy =      -13.89757600  energy(sigma->0) =      -13.90792114
  exchange ACFDT corr.  =        -0.01980196  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7285
    SETDIJ:  cpu time      1.2285: real time      1.2344
    TRIAL :  cpu time     65.3979: real time     65.9885
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1291: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.4799: real time     68.0841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3498920E-02  (-0.3253936E-02)
 number of electron      15.0000000 magnetization      -0.0122225
 augmentation part        0.0001885 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.30844870
  -exchange      EXHF   =        33.47516718
  -V(xc)+E(xc)   XCENC  =       -83.49292380
  PAW double counting   =    100350.79874449  -100249.84928306
  entropy T*S    EENTRO =        -0.01555760
  eigenvalues    EBANDS =       -35.02036796
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91659262 eV

  energy without entropy =      -13.90103503  energy(sigma->0) =      -13.91140676
  exchange ACFDT corr.  =        -0.01985817  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7282
    SETDIJ:  cpu time      1.2331: real time      1.2387
    TRIAL :  cpu time     65.5178: real time     66.1125
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.6042: real time     68.2121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2531364E-02  (-0.2036835E-02)
 number of electron      15.0000000 magnetization      -0.0127473
 augmentation part        0.0002239 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.86116340
  -exchange      EXHF   =        33.47971987
  -V(xc)+E(xc)   XCENC  =       -83.49144132
  PAW double counting   =    100366.59992185  -100265.65049615
  entropy T*S    EENTRO =        -0.01557983
  eigenvalues    EBANDS =       -34.47614418
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91912399 eV

  energy without entropy =      -13.90354416  energy(sigma->0) =      -13.91393071
  exchange ACFDT corr.  =        -0.01989241  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7282
    SETDIJ:  cpu time      1.2389: real time      1.2445
    TRIAL :  cpu time     65.6225: real time     66.2154
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1296: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     67.7146: real time     68.3210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1588018E-02  (-0.1134828E-02)
 number of electron      15.0000000 magnetization      -0.0133374
 augmentation part        0.0002569 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.74407648
  -exchange      EXHF   =        33.48146320
  -V(xc)+E(xc)   XCENC  =       -83.49094226
  PAW double counting   =    100380.89457054  -100279.94505332
  entropy T*S    EENTRO =        -0.01559243
  eigenvalues    EBANDS =       -34.59713080
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92071201 eV

  energy without entropy =      -13.90511958  energy(sigma->0) =      -13.91551453
  exchange ACFDT corr.  =        -0.01990091  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7282
    SETDIJ:  cpu time      1.2352: real time      1.2409
    TRIAL :  cpu time     65.6492: real time     66.2429
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.7374: real time     68.3446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8635127E-03  (-0.6108222E-03)
 number of electron      15.0000000 magnetization      -0.0139759
 augmentation part        0.0002848 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.47808208
  -exchange      EXHF   =        33.48166744
  -V(xc)+E(xc)   XCENC  =       -83.49095530
  PAW double counting   =    100396.01515998  -100295.06555897
  entropy T*S    EENTRO =        -0.01559662
  eigenvalues    EBANDS =       -34.86425110
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92157552 eV

  energy without entropy =      -13.90597890  energy(sigma->0) =      -13.91637665
  exchange ACFDT corr.  =        -0.01991125  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7286
    SETDIJ:  cpu time      1.2363: real time      1.2419
    TRIAL :  cpu time     65.5172: real time     66.1100
    CORREC:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1293: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     67.6074: real time     68.2134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4930170E-03  (-0.3970091E-03)
 number of electron      15.0000000 magnetization      -0.0146546
 augmentation part        0.0003084 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.43555940
  -exchange      EXHF   =        33.48167716
  -V(xc)+E(xc)   XCENC  =       -83.49099213
  PAW double counting   =    100414.89608966  -100313.94638549
  entropy T*S    EENTRO =        -0.01559484
  eigenvalues    EBANDS =       -34.90733865
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92206854 eV

  energy without entropy =      -13.90647369  energy(sigma->0) =      -13.91687025
  exchange ACFDT corr.  =        -0.01993072  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7289
    SETDIJ:  cpu time      1.2434: real time      1.2491
    TRIAL :  cpu time     65.4341: real time     66.0280
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1296: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     67.5314: real time     68.1388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3069901E-03  (-0.2070401E-03)
 number of electron      15.0000000 magnetization      -0.0153715
 augmentation part        0.0003287 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.53854087
  -exchange      EXHF   =        33.48171921
  -V(xc)+E(xc)   XCENC  =       -83.49098907
  PAW double counting   =    100436.08231835  -100335.13255886
  entropy T*S    EENTRO =        -0.01559250
  eigenvalues    EBANDS =       -34.80476638
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92237553 eV

  energy without entropy =      -13.90678303  energy(sigma->0) =      -13.91717803
  exchange ACFDT corr.  =        -0.01995090  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7287
    SETDIJ:  cpu time      1.2452: real time      1.2508
    TRIAL :  cpu time     65.6452: real time     66.2333
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.7435: real time     68.3453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1666958E-03  (-0.1384303E-03)
 number of electron      15.0000000 magnetization      -0.0161261
 augmentation part        0.0003463 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.58117481
  -exchange      EXHF   =        33.48159231
  -V(xc)+E(xc)   XCENC  =       -83.49104017
  PAW double counting   =    100456.65743300  -100355.70758230
  entropy T*S    EENTRO =        -0.01559077
  eigenvalues    EBANDS =       -34.76221470
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92254222 eV

  energy without entropy =      -13.90695145  energy(sigma->0) =      -13.91734530
  exchange ACFDT corr.  =        -0.01996404  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7213: real time      0.7277
    SETDIJ:  cpu time      1.2364: real time      1.2420
    TRIAL :  cpu time     65.2043: real time     65.7966
    CORREC:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.1292: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     67.2931: real time     67.8988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1155861E-03  (-0.8925112E-04)
 number of electron      15.0000000 magnetization      -0.0169190
 augmentation part        0.0003613 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.52773744
  -exchange      EXHF   =        33.48135743
  -V(xc)+E(xc)   XCENC  =       -83.49113609
  PAW double counting   =    100476.81052405  -100375.86069841
  entropy T*S    EENTRO =        -0.01558857
  eigenvalues    EBANDS =       -34.81541351
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92265781 eV

  energy without entropy =      -13.90706923  energy(sigma->0) =      -13.91746162
  exchange ACFDT corr.  =        -0.01996896  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7285
    SETDIJ:  cpu time      1.2382: real time      1.2437
    TRIAL :  cpu time     65.5734: real time     66.1662
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     67.6653: real time     68.2714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7388125E-04  (-0.5339346E-04)
 number of electron      15.0000000 magnetization      -0.0177516
 augmentation part        0.0003743 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.47469023
  -exchange      EXHF   =        33.48126157
  -V(xc)+E(xc)   XCENC  =       -83.49118802
  PAW double counting   =    100497.19520429  -100396.24543042
  entropy T*S    EENTRO =        -0.01558637
  eigenvalues    EBANDS =       -34.86833724
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92273169 eV

  energy without entropy =      -13.90714532  energy(sigma->0) =      -13.91753623
  exchange ACFDT corr.  =        -0.01996947  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7285
    SETDIJ:  cpu time      1.2384: real time      1.2443
    TRIAL :  cpu time     65.5736: real time     66.1677
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1287: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     67.6649: real time     68.2727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4496708E-04  (-0.3342291E-04)
 number of electron      15.0000000 magnetization      -0.0186261
 augmentation part        0.0003859 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.48042573
  -exchange      EXHF   =        33.48138685
  -V(xc)+E(xc)   XCENC  =       -83.49115879
  PAW double counting   =    100518.06930033  -100417.11956499
  entropy T*S    EENTRO =        -0.01558397
  eigenvalues    EBANDS =       -34.86276491
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92277666 eV

  energy without entropy =      -13.90719269  energy(sigma->0) =      -13.91758200
  exchange ACFDT corr.  =        -0.01997054  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7286
    SETDIJ:  cpu time      1.2377: real time      1.2433
    TRIAL :  cpu time     65.5100: real time     66.1046
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     67.6013: real time     68.2095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2805809E-04  (-0.1962390E-04)
 number of electron      15.0000000 magnetization      -0.0195432
 augmentation part        0.0003956 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.51635482
  -exchange      EXHF   =        33.48158762
  -V(xc)+E(xc)   XCENC  =       -83.49109783
  PAW double counting   =    100538.52233043  -100437.57262144
  entropy T*S    EENTRO =        -0.01558005
  eigenvalues    EBANDS =       -34.82710166
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92280471 eV

  energy without entropy =      -13.90722467  energy(sigma->0) =      -13.91761136
  exchange ACFDT corr.  =        -0.01997256  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7281
    SETDIJ:  cpu time      1.2394: real time      1.2453
    TRIAL :  cpu time     65.6083: real time     66.2043
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     67.7008: real time     68.3105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1673799E-04  (-0.1284862E-04)
 number of electron      15.0000000 magnetization      -0.0205047
 augmentation part        0.0004034 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.53489660
  -exchange      EXHF   =        33.48170300
  -V(xc)+E(xc)   XCENC  =       -83.49106504
  PAW double counting   =    100556.40634541  -100455.45664770
  entropy T*S    EENTRO =        -0.01557433
  eigenvalues    EBANDS =       -34.80871742
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92282145 eV

  energy without entropy =      -13.90724712  energy(sigma->0) =      -13.91763001
  exchange ACFDT corr.  =        -0.01997291  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7283
    SETDIJ:  cpu time      1.2374: real time      1.2433
    TRIAL :  cpu time     65.5865: real time     66.1747
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1294: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.6772: real time     68.2790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1126147E-04  (-0.8875704E-05)
 number of electron      15.0000000 magnetization      -0.0215123
 augmentation part        0.0004092 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.52676443
  -exchange      EXHF   =        33.48170966
  -V(xc)+E(xc)   XCENC  =       -83.49106992
  PAW double counting   =    100571.21275609  -100470.26306670
  entropy T*S    EENTRO =        -0.01556758
  eigenvalues    EBANDS =       -34.81686002
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92283271 eV

  energy without entropy =      -13.90726514  energy(sigma->0) =      -13.91764352
  exchange ACFDT corr.  =        -0.01997080  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7288
    SETDIJ:  cpu time      1.2374: real time      1.2430
    TRIAL :  cpu time     65.2726: real time     65.8590
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.6765: real time     65.2687
    CHARGE:  cpu time      0.1291: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time    132.0405: real time    133.2326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7913986E-05  (-0.6644364E-05)
 number of electron      15.0000000 magnetization      -0.0225685
 augmentation part        0.0004130 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       426.91465269
  -Hartree energ DENC   =      -725.51325145
  -exchange      EXHF   =        33.48168665
  -V(xc)+E(xc)   XCENC  =       -83.49108539
  PAW double counting   =    100582.99680247  -100482.04711498
  entropy T*S    EENTRO =        -0.01556009
  eigenvalues    EBANDS =       -34.83034442
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92284063 eV

  energy without entropy =      -13.90728053  energy(sigma->0) =      -13.91765393
  exchange ACFDT corr.  =        -0.01996710  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0859


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7779       2 -69.6885       3 -69.7759       4 -69.6855       5 -69.7618
 
 
 
 E-fermi :   3.3107     XC(G=0):  -5.0970     alpha+bet : -8.9779

 Fermi energy:         3.3107007587

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9222      1.00000
      2      -9.9573      1.00000
      3      -8.5619      1.00000
      4      -6.6623      1.00000
      5      -4.1603      1.00000
      6      -1.4658      1.00000
      7       1.8682      1.00000
      8       4.7538     -0.00000
      9       5.3534     -0.00000
     10       7.9185     -0.00000
     11       8.0473     -0.00000
     12      11.9089      0.00000
     13      12.2370      0.00000
     14      16.0239      0.00000
     15      16.1756      0.00000
     16      16.3502      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3115      1.00000
      2      -9.3450      1.00000
      3      -7.9463      1.00000
      4      -6.0410      1.00000
      5      -3.5244      1.00000
      6      -0.8474      1.00000
      7       2.4898      1.00000
      8       5.2841     -0.00000
      9       5.8643     -0.00000
     10       8.3874     -0.00000
     11       8.5082     -0.00000
     12      10.5906      0.00000
     13      11.1980      0.00000
     14      12.3301      0.00000
     15      12.4086      0.00000
     16      12.8831      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3115      1.00000
      2      -9.3450      1.00000
      3      -7.9463      1.00000
      4      -6.0410      1.00000
      5      -3.5245      1.00000
      6      -0.8474      1.00000
      7       2.4898      1.00000
      8       5.2841     -0.00000
      9       5.8643     -0.00000
     10       8.3874     -0.00000
     11       8.5082     -0.00000
     12      10.5905      0.00000
     13      11.1979      0.00000
     14      12.3318      0.00000
     15      12.4090      0.00000
     16      12.8855      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3115      1.00000
      2      -9.3450      1.00000
      3      -7.9463      1.00000
      4      -6.0410      1.00000
      5      -3.5244      1.00000
      6      -0.8474      1.00000
      7       2.4898      1.00000
      8       5.2841     -0.00000
      9       5.8643     -0.00000
     10       8.3874     -0.00000
     11       8.5082     -0.00000
     12      10.5906      0.00000
     13      11.1979      0.00000
     14      12.3302      0.00000
     15      12.4087      0.00000
     16      12.8832      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4781      1.00000
      2      -7.5065      1.00000
      3      -6.0980      1.00000
      4      -4.1803      1.00000
      5      -1.6421      1.00000
      6       0.9569      1.00000
      7       3.8100     -0.00120
      8       4.7034     -0.00000
      9       5.4978     -0.00000
     10       6.5963     -0.00000
     11       7.0787     -0.00000
     12       7.4432     -0.00000
     13       8.3769     -0.00000
     14       9.8894      0.00000
     15      10.1338      0.00000
     16      10.5239      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4781      1.00000
      2      -7.5065      1.00000
      3      -6.0980      1.00000
      4      -4.1803      1.00000
      5      -1.6421      1.00000
      6       0.9569      1.00000
      7       3.8100     -0.00120
      8       4.7033     -0.00000
      9       5.4977     -0.00000
     10       6.5963     -0.00000
     11       7.0787     -0.00000
     12       7.4431     -0.00000
     13       8.3769     -0.00000
     14       9.8896      0.00000
     15      10.1336      0.00000
     16      10.5247      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4781      1.00000
      2      -7.5065      1.00000
      3      -6.0980      1.00000
      4      -4.1803      1.00000
      5      -1.6421      1.00000
      6       0.9569      1.00000
      7       3.8100     -0.00120
      8       4.7034     -0.00000
      9       5.4978     -0.00000
     10       6.5963     -0.00000
     11       7.0787     -0.00000
     12       7.4432     -0.00000
     13       8.3769     -0.00000
     14       9.8894      0.00000
     15      10.1336      0.00000
     16      10.5238      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4115      1.00000
      2      -4.4331      1.00000
      3      -3.0226      1.00000
      4      -1.1952      1.00000
      5      -1.1072      1.00000
      6      -0.1884      1.00000
      7       1.1199      1.00000
      8       2.0024      1.00000
      9       3.3570      0.31597
     10       4.1113     -0.00000
     11       5.7274     -0.00000
     12       7.1224     -0.00000
     13       7.9964     -0.00000
     14       9.4980      0.00000
     15       9.9398      0.00000
     16      10.5184      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4116      1.00000
      2      -4.4331      1.00000
      3      -3.0226      1.00000
      4      -1.1952      1.00000
      5      -1.1072      1.00000
      6      -0.1885      1.00000
      7       1.1199      1.00000
      8       2.0022      1.00000
      9       3.3569      0.31640
     10       4.1112     -0.00000
     11       5.7274     -0.00000
     12       7.1223     -0.00000
     13       7.9964     -0.00000
     14       9.4980      0.00000
     15       9.9397      0.00000
     16      10.4980      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4115      1.00000
      2      -4.4331      1.00000
      3      -3.0226      1.00000
      4      -1.1952      1.00000
      5      -1.1072      1.00000
      6      -0.1884      1.00000
      7       1.1199      1.00000
      8       2.0024      1.00000
      9       3.3570      0.31601
     10       4.1113     -0.00000
     11       5.7274     -0.00000
     12       7.1224     -0.00000
     13       7.9964     -0.00000
     14       9.4977      0.00000
     15       9.9399      0.00000
     16      10.4779      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0898      1.00000
      2      -8.1201      1.00000
      3      -6.7148      1.00000
      4      -4.8004      1.00000
      5      -2.2636      1.00000
      6       0.3710      1.00000
      7       3.6323     -0.02294
      8       6.1743     -0.00000
      9       6.8150     -0.00000
     10       7.8099     -0.00000
     11       7.9171     -0.00000
     12       8.5312     -0.00000
     13       8.7229     -0.00000
     14       9.5515      0.00000
     15       9.7328      0.00000
     16       9.7743      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0898      1.00000
      2      -8.1201      1.00000
      3      -6.7148      1.00000
      4      -4.8004      1.00000
      5      -2.2636      1.00000
      6       0.3710      1.00000
      7       3.6323     -0.02294
      8       6.1743     -0.00000
      9       6.8150     -0.00000
     10       7.8099     -0.00000
     11       7.9171     -0.00000
     12       8.5312     -0.00000
     13       8.7229     -0.00000
     14       9.5467      0.00000
     15       9.7191      0.00000
     16       9.7613      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0898      1.00000
      2      -8.1201      1.00000
      3      -6.7148      1.00000
      4      -4.8004      1.00000
      5      -2.2636      1.00000
      6       0.3710      1.00000
      7       3.6323     -0.02294
      8       6.1743     -0.00000
      9       6.8150     -0.00000
     10       7.8099     -0.00000
     11       7.9172     -0.00000
     12       8.5312     -0.00000
     13       8.7229     -0.00000
     14       9.5478      0.00000
     15       9.7242      0.00000
     16       9.7750      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6420      1.00000
      2      -5.6662      1.00000
      3      -4.2516      1.00000
      4      -2.3364      1.00000
      5       0.1390      1.00000
      6       1.7943      1.00000
      7       2.5859      1.00000
      8       3.3511      0.34460
      9       4.4090     -0.00000
     10       5.5667     -0.00000
     11       6.0756     -0.00000
     12       6.4156     -0.00000
     13       7.1227     -0.00000
     14       8.1889     -0.00000
     15       8.5548     -0.00000
     16       8.9687      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6420      1.00000
      2      -5.6662      1.00000
      3      -4.2516      1.00000
      4      -2.3364      1.00000
      5       0.1390      1.00000
      6       1.7943      1.00000
      7       2.5859      1.00000
      8       3.3509      0.34567
      9       4.4089     -0.00000
     10       5.5667     -0.00000
     11       6.0755     -0.00000
     12       6.4157     -0.00000
     13       7.1226     -0.00000
     14       8.1848     -0.00000
     15       8.5748     -0.00000
     16       8.9715      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6420      1.00000
      2      -5.6662      1.00000
      3      -4.2516      1.00000
      4      -2.3364      1.00000
      5       0.1390      1.00000
      6       1.7943      1.00000
      7       2.5859      1.00000
      8       3.3511      0.34476
      9       4.4089     -0.00000
     10       5.5667     -0.00000
     11       6.0756     -0.00000
     12       6.4157     -0.00000
     13       7.1226     -0.00000
     14       8.1951     -0.00000
     15       8.6462     -0.00000
     16       8.9741      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6420      1.00000
      2      -5.6662      1.00000
      3      -4.2516      1.00000
      4      -2.3364      1.00000
      5       0.1390      1.00000
      6       1.7943      1.00000
      7       2.5859      1.00000
      8       3.3511      0.34463
      9       4.4089     -0.00000
     10       5.5667     -0.00000
     11       6.0756     -0.00000
     12       6.4157     -0.00000
     13       7.1226     -0.00000
     14       8.1824     -0.00000
     15       8.5583     -0.00000
     16       8.9702      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6420      1.00000
      2      -5.6662      1.00000
      3      -4.2516      1.00000
      4      -2.3364      1.00000
      5       0.1390      1.00000
      6       1.7943      1.00000
      7       2.5859      1.00000
      8       3.3511      0.34477
      9       4.4089     -0.00000
     10       5.5668     -0.00000
     11       6.0756     -0.00000
     12       6.4156     -0.00000
     13       7.1226     -0.00000
     14       8.2126     -0.00000
     15       8.5699     -0.00000
     16       8.9838      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6420      1.00000
      2      -5.6662      1.00000
      3      -4.2516      1.00000
      4      -2.3364      1.00000
      5       0.1390      1.00000
      6       1.7943      1.00000
      7       2.5859      1.00000
      8       3.3509      0.34568
      9       4.4089     -0.00000
     10       5.5667     -0.00000
     11       6.0755     -0.00000
     12       6.4157     -0.00000
     13       7.1227     -0.00000
     14       8.1900     -0.00000
     15       8.5704     -0.00000
     16       8.9691      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9776      1.00000
      2      -2.9374      1.00000
      3      -2.0037      1.00000
      4      -1.9838      1.00000
      5      -0.8408      1.00000
      6      -0.4237      1.00000
      7       1.1164      1.00000
      8       1.9116      1.00000
      9       3.8603     -0.00037
     10       4.0259     -0.00000
     11       5.2923     -0.00000
     12       6.2148     -0.00000
     13       6.4253     -0.00000
     14       6.9373     -0.00000
     15       7.8843     -0.00000
     16       9.1057      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9776      1.00000
      2      -2.9374      1.00000
      3      -2.0037      1.00000
      4      -1.9839      1.00000
      5      -0.8408      1.00000
      6      -0.4238      1.00000
      7       1.1164      1.00000
      8       1.9114      1.00000
      9       3.8602     -0.00037
     10       4.0258     -0.00000
     11       5.2923     -0.00000
     12       6.2148     -0.00000
     13       6.4253     -0.00000
     14       6.9374     -0.00000
     15       7.8844     -0.00000
     16       9.1357      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9776      1.00000
      2      -2.9374      1.00000
      3      -2.0036      1.00000
      4      -1.9838      1.00000
      5      -0.8408      1.00000
      6      -0.4237      1.00000
      7       1.1164      1.00000
      8       1.9116      1.00000
      9       3.8603     -0.00037
     10       4.0258     -0.00000
     11       5.2923     -0.00000
     12       6.2148     -0.00000
     13       6.4253     -0.00000
     14       6.9373     -0.00000
     15       7.8847     -0.00000
     16       9.2866      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5746      1.00000
      2      -2.6057      1.00000
      3      -1.2174      1.00000
      4       0.5146      1.00000
      5       0.6774      1.00000
      6       0.7005      1.00000
      7       1.4660      1.00000
      8       1.6667      1.00000
      9       2.7922      1.00074
     10       2.9177      1.00879
     11       4.2279     -0.00000
     12       4.9421     -0.00000
     13       5.6132     -0.00000
     14       5.9020     -0.00000
     15       7.5599     -0.00000
     16       7.5960     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5746      1.00000
      2      -2.6057      1.00000
      3      -1.2174      1.00000
      4       0.5146      1.00000
      5       0.6774      1.00000
      6       0.7005      1.00000
      7       1.4660      1.00000
      8       1.6667      1.00000
      9       2.7922      1.00074
     10       2.9177      1.00878
     11       4.2278     -0.00000
     12       4.9421     -0.00000
     13       5.6132     -0.00000
     14       5.9020     -0.00000
     15       7.5630     -0.00000
     16       7.5950     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5745      1.00000
      2      -2.6057      1.00000
      3      -1.2174      1.00000
      4       0.5146      1.00000
      5       0.6774      1.00000
      6       0.7005      1.00000
      7       1.4660      1.00000
      8       1.6667      1.00000
      9       2.7921      1.00074
     10       2.9178      1.00879
     11       4.2279     -0.00000
     12       4.9421     -0.00000
     13       5.6132     -0.00000
     14       5.9020     -0.00000
     15       7.5599     -0.00000
     16       7.5959     -0.00000
 Fermi energy:         3.3107007587

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9300      1.00000
      2      -9.9681      1.00000
      3      -8.5699      1.00000
      4      -6.6725      1.00000
      5      -4.1684      1.00000
      6      -1.4790      1.00000
      7       1.8615      1.00000
      8       4.7485     -0.00000
      9       5.3516     -0.00000
     10       7.9157     -0.00000
     11       8.0434     -0.00000
     12      11.9050      0.00000
     13      12.2338      0.00000
     14      16.0180      0.00000
     15      16.1732      0.00000
     16      16.3870      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3194      1.00000
      2      -9.3561      1.00000
      3      -7.9545      1.00000
      4      -6.0516      1.00000
      5      -3.5329      1.00000
      6      -0.8613      1.00000
      7       2.4829      1.00000
      8       5.2786     -0.00000
      9       5.8626     -0.00000
     10       8.3842     -0.00000
     11       8.5045     -0.00000
     12      10.5839      0.00000
     13      11.1882      0.00000
     14      12.3242      0.00000
     15      12.4043      0.00000
     16      12.8818      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3194      1.00000
      2      -9.3561      1.00000
      3      -7.9545      1.00000
      4      -6.0516      1.00000
      5      -3.5329      1.00000
      6      -0.8613      1.00000
      7       2.4829      1.00000
      8       5.2786     -0.00000
      9       5.8626     -0.00000
     10       8.3842     -0.00000
     11       8.5045     -0.00000
     12      10.5840      0.00000
     13      11.1882      0.00000
     14      12.3259      0.00000
     15      12.4041      0.00000
     16      12.8833      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3194      1.00000
      2      -9.3561      1.00000
      3      -7.9545      1.00000
      4      -6.0516      1.00000
      5      -3.5329      1.00000
      6      -0.8613      1.00000
      7       2.4829      1.00000
      8       5.2786     -0.00000
      9       5.8626     -0.00000
     10       8.3842     -0.00000
     11       8.5045     -0.00000
     12      10.5839      0.00000
     13      11.1881      0.00000
     14      12.3244      0.00000
     15      12.4040      0.00000
     16      12.8805      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4864      1.00000
      2      -7.5183      1.00000
      3      -6.1067      1.00000
      4      -4.1917      1.00000
      5      -1.6509      1.00000
      6       0.9428      1.00000
      7       3.8033     -0.00134
      8       4.6912     -0.00000
      9       5.4840     -0.00000
     10       6.5883     -0.00000
     11       7.0720     -0.00000
     12       7.4405     -0.00000
     13       8.3661     -0.00000
     14       9.8862      0.00000
     15      10.1279      0.00000
     16      10.5185      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4864      1.00000
      2      -7.5183      1.00000
      3      -6.1067      1.00000
      4      -4.1917      1.00000
      5      -1.6509      1.00000
      6       0.9428      1.00000
      7       3.8033     -0.00134
      8       4.6913     -0.00000
      9       5.4842     -0.00000
     10       6.5884     -0.00000
     11       7.0721     -0.00000
     12       7.4405     -0.00000
     13       8.3662     -0.00000
     14       9.8861      0.00000
     15      10.1281      0.00000
     16      10.5183      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4864      1.00000
      2      -7.5183      1.00000
      3      -6.1067      1.00000
      4      -4.1917      1.00000
      5      -1.6509      1.00000
      6       0.9428      1.00000
      7       3.8033     -0.00134
      8       4.6912     -0.00000
      9       5.4841     -0.00000
     10       6.5884     -0.00000
     11       7.0720     -0.00000
     12       7.4405     -0.00000
     13       8.3661     -0.00000
     14       9.8860      0.00000
     15      10.1280      0.00000
     16      10.5183      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4204      1.00000
      2      -4.4464      1.00000
      3      -3.0319      1.00000
      4      -1.2069      1.00000
      5      -1.1168      1.00000
      6      -0.2018      1.00000
      7       1.1122      1.00000
      8       1.9877      1.00000
      9       3.3422      0.36115
     10       4.0954     -0.00000
     11       5.7181     -0.00000
     12       7.1150     -0.00000
     13       7.9848     -0.00000
     14       9.4925      0.00000
     15       9.9382      0.00000
     16      10.3418      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4204      1.00000
      2      -4.4464      1.00000
      3      -3.0319      1.00000
      4      -1.2068      1.00000
      5      -1.1167      1.00000
      6      -0.2018      1.00000
      7       1.1122      1.00000
      8       1.9879      1.00000
      9       3.3423      0.36072
     10       4.0955     -0.00000
     11       5.7182     -0.00000
     12       7.1150     -0.00000
     13       7.9849     -0.00000
     14       9.4930      0.00000
     15       9.9376      0.00000
     16      10.4387      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4204      1.00000
      2      -4.4464      1.00000
      3      -3.0319      1.00000
      4      -1.2069      1.00000
      5      -1.1168      1.00000
      6      -0.2018      1.00000
      7       1.1122      1.00000
      8       1.9878      1.00000
      9       3.3422      0.36106
     10       4.0955     -0.00000
     11       5.7181     -0.00000
     12       7.1150     -0.00000
     13       7.9849     -0.00000
     14       9.4927      0.00000
     15       9.9377      0.00000
     16      10.4614      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0979      1.00000
      2      -8.1316      1.00000
      3      -6.7233      1.00000
      4      -4.8115      1.00000
      5      -2.2724      1.00000
      6       0.3564      1.00000
      7       3.6251     -0.02422
      8       6.1676     -0.00000
      9       6.8135     -0.00000
     10       7.8031     -0.00000
     11       7.9108     -0.00000
     12       8.5187     -0.00000
     13       8.7109     -0.00000
     14       9.5408      0.00000
     15       9.7094      0.00000
     16       9.7643      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0979      1.00000
      2      -8.1316      1.00000
      3      -6.7233      1.00000
      4      -4.8115      1.00000
      5      -2.2724      1.00000
      6       0.3564      1.00000
      7       3.6251     -0.02422
      8       6.1676     -0.00000
      9       6.8135     -0.00000
     10       7.8031     -0.00000
     11       7.9108     -0.00000
     12       8.5187     -0.00000
     13       8.7109     -0.00000
     14       9.5464      0.00000
     15       9.7309      0.00000
     16       9.7589      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0979      1.00000
      2      -8.1317      1.00000
      3      -6.7233      1.00000
      4      -4.8115      1.00000
      5      -2.2724      1.00000
      6       0.3564      1.00000
      7       3.6251     -0.02422
      8       6.1676     -0.00000
      9       6.8135     -0.00000
     10       7.8031     -0.00000
     11       7.9108     -0.00000
     12       8.5187     -0.00000
     13       8.7109     -0.00000
     14       9.5619      0.00000
     15       9.7380      0.00000
     16       9.7991      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6506      1.00000
      2      -5.6787      1.00000
      3      -4.2605      1.00000
      4      -2.3481      1.00000
      5       0.1309      1.00000
      6       1.7867      1.00000
      7       2.5761      1.00000
      8       3.3283      0.41653
      9       4.3991     -0.00000
     10       5.5595     -0.00000
     11       6.0638     -0.00000
     12       6.4053     -0.00000
     13       7.1123     -0.00000
     14       8.1801     -0.00000
     15       8.5683     -0.00000
     16       8.9671      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6505      1.00000
      2      -5.6787      1.00000
      3      -4.2605      1.00000
      4      -2.3481      1.00000
      5       0.1309      1.00000
      6       1.7867      1.00000
      7       2.5761      1.00000
      8       3.3286      0.41528
      9       4.3992     -0.00000
     10       5.5595     -0.00000
     11       6.0639     -0.00000
     12       6.4052     -0.00000
     13       7.1122     -0.00000
     14       8.1881     -0.00000
     15       8.6339     -0.00000
     16       8.9669      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6506      1.00000
      2      -5.6787      1.00000
      3      -4.2605      1.00000
      4      -2.3481      1.00000
      5       0.1309      1.00000
      6       1.7867      1.00000
      7       2.5761      1.00000
      8       3.3284      0.41619
      9       4.3992     -0.00000
     10       5.5595     -0.00000
     11       6.0638     -0.00000
     12       6.4052     -0.00000
     13       7.1123     -0.00000
     14       8.1751     -0.00000
     15       8.5960     -0.00000
     16       8.9694      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6506      1.00000
      2      -5.6787      1.00000
      3      -4.2605      1.00000
      4      -2.3481      1.00000
      5       0.1309      1.00000
      6       1.7867      1.00000
      7       2.5761      1.00000
      8       3.3283      0.41653
      9       4.3992     -0.00000
     10       5.5595     -0.00000
     11       6.0638     -0.00000
     12       6.4052     -0.00000
     13       7.1123     -0.00000
     14       8.1842     -0.00000
     15       8.6436     -0.00000
     16       8.9702      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6505      1.00000
      2      -5.6787      1.00000
      3      -4.2605      1.00000
      4      -2.3481      1.00000
      5       0.1309      1.00000
      6       1.7867      1.00000
      7       2.5761      1.00000
      8       3.3284      0.41618
      9       4.3992     -0.00000
     10       5.5595     -0.00000
     11       6.0639     -0.00000
     12       6.4053     -0.00000
     13       7.1123     -0.00000
     14       8.1768     -0.00000
     15       8.5667     -0.00000
     16       8.9679      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6505      1.00000
      2      -5.6787      1.00000
      3      -4.2605      1.00000
      4      -2.3481      1.00000
      5       0.1309      1.00000
      6       1.7867      1.00000
      7       2.5761      1.00000
      8       3.3286      0.41524
      9       4.3992     -0.00000
     10       5.5595     -0.00000
     11       6.0639     -0.00000
     12       6.4052     -0.00000
     13       7.1124     -0.00000
     14       8.1803     -0.00000
     15       8.5659     -0.00000
     16       8.9670      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9867      1.00000
      2      -2.9462      1.00000
      3      -2.0168      1.00000
      4      -1.9985      1.00000
      5      -0.8496      1.00000
      6      -0.4333      1.00000
      7       1.1079      1.00000
      8       1.8943      1.00000
      9       3.8508     -0.00044
     10       4.0171     -0.00000
     11       5.2847     -0.00000
     12       6.2050     -0.00000
     13       6.4108     -0.00000
     14       6.9213     -0.00000
     15       7.8770     -0.00000
     16       9.0988      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9867      1.00000
      2      -2.9462      1.00000
      3      -2.0167      1.00000
      4      -1.9983      1.00000
      5      -0.8496      1.00000
      6      -0.4332      1.00000
      7       1.1079      1.00000
      8       1.8945      1.00000
      9       3.8508     -0.00044
     10       4.0172     -0.00000
     11       5.2848     -0.00000
     12       6.2050     -0.00000
     13       6.4109     -0.00000
     14       6.9213     -0.00000
     15       7.8770     -0.00000
     16       9.0982      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9867      1.00000
      2      -2.9462      1.00000
      3      -2.0168      1.00000
      4      -1.9984      1.00000
      5      -0.8496      1.00000
      6      -0.4332      1.00000
      7       1.1079      1.00000
      8       1.8944      1.00000
      9       3.8508     -0.00044
     10       4.0171     -0.00000
     11       5.2847     -0.00000
     12       6.2050     -0.00000
     13       6.4108     -0.00000
     14       6.9213     -0.00000
     15       7.8770     -0.00000
     16       9.1061      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5832      1.00000
      2      -2.6187      1.00000
      3      -1.2262      1.00000
      4       0.5038      1.00000
      5       0.6695      1.00000
      6       0.6921      1.00000
      7       1.4558      1.00000
      8       1.6543      1.00000
      9       2.7845      1.00064
     10       2.9091      1.00790
     11       4.2149     -0.00000
     12       4.9317     -0.00000
     13       5.6003     -0.00000
     14       5.8870     -0.00000
     15       7.5508     -0.00000
     16       7.5879     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5832      1.00000
      2      -2.6187      1.00000
      3      -1.2262      1.00000
      4       0.5038      1.00000
      5       0.6695      1.00000
      6       0.6921      1.00000
      7       1.4558      1.00000
      8       1.6543      1.00000
      9       2.7845      1.00064
     10       2.9091      1.00790
     11       4.2149     -0.00000
     12       4.9317     -0.00000
     13       5.6003     -0.00000
     14       5.8870     -0.00000
     15       7.5509     -0.00000
     16       7.5879     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5832      1.00000
      2      -2.6187      1.00000
      3      -1.2262      1.00000
      4       0.5038      1.00000
      5       0.6695      1.00000
      6       0.6921      1.00000
      7       1.4558      1.00000
      8       1.6543      1.00000
      9       2.7845      1.00064
     10       2.9090      1.00789
     11       4.2148     -0.00000
     12       4.9317     -0.00000
     13       5.6003     -0.00000
     14       5.8869     -0.00000
     15       7.5508     -0.00000
     16       7.5879     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762  -0.000  -0.003  -0.000  -0.000  -0.009   0.000
 13.762  23.485  -0.000  -0.005  -0.000  -0.000  -0.015   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.468   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.756  -0.000   0.000
 -0.009  -0.015  -0.000   5.468   0.000  -0.000  15.764   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.756
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762  -0.000  -0.003   0.000   0.000  -0.009   0.000
 13.762  23.486  -0.000  -0.005   0.000   0.000  -0.015   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.756  -0.000   0.000
 -0.009  -0.015  -0.000   5.469  -0.000  -0.000  15.764  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.756
 total augmentation occupancy for first ion, spin component:           1
115.621 -61.756  -0.000   0.056   0.000   0.000  -0.046  -0.000
-61.756  32.986   0.000  -0.038  -0.000  -0.000   0.026   0.000
 -0.000   0.000   2.137   0.000  -0.000  -0.331  -0.000  -0.000
  0.056  -0.038   0.000   1.615   0.000  -0.000  -0.248  -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
 -0.046   0.026  -0.000  -0.248  -0.000   0.000   0.038   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
 -0.171   0.090  -0.000   0.024   0.000   0.000  -0.003  -0.000
  0.090  -0.048   0.000  -0.013  -0.000  -0.000   0.002   0.000
 -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000
  0.024  -0.013   0.000  -0.002   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.003   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.6931: real time     45.0446
    FORNL :  cpu time      0.3904: real time      0.3962
    FORCOR:  cpu time      1.9533: real time      1.9654
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.615E-05 -.190E-04 0.185E+03   0.394E-13 0.297E-13 -.183E+03   0.540E-05 0.190E-04 -.140E+01
   0.177E-04 -.946E-05 0.935E+02   0.657E-14 -.293E-15 -.938E+02   -.173E-04 0.945E-05 0.274E+00
   -.108E-06 0.774E-05 0.984E+00   -.149E-12 -.795E-13 -.975E+00   -.926E-06 -.861E-05 -.544E-01
   -.242E-04 0.817E-05 -.922E+02   0.140E-12 0.824E-13 0.927E+02   0.201E-04 -.140E-05 -.538E+00
   0.108E-04 -.958E-05 -.187E+03   -.460E-13 -.292E-13 0.185E+03   -.610E-05 0.112E-04 0.174E+01
 -----------------------------------------------------------------------------------------------
   -.164E-05 -.231E-04 -.185E-01   -.971E-14 0.313E-14 -.284E-13   0.115E-05 0.297E-04 0.252E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000002      0.224180
      0.00000      0.00000      2.35789         0.000001     -0.000002     -0.049412
      1.42873      0.82488      4.66376        -0.000001     -0.000003     -0.044937
      2.85746      1.64976      6.95758        -0.000004      0.000006     -0.070239
      0.00000      0.00000      9.25522         0.000005      0.000000     -0.059592
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000008      0.007610


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92284063 eV

  energy  without entropy=      -13.90728053  energy(sigma->0) =      -13.91765393
 
 d Force = 0.2445399E-02[ 0.203E-02, 0.286E-02]  d Energy = 0.2655724E-02-0.210E-03
 d Force =-0.5278839E+01[-0.529E+01,-0.527E+01]  d Ewald  =-0.5278840E+01 0.943E-06


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


    POTLOK:  cpu time      1.9650: real time      1.9776


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.625E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.4695
 eigenvalue spectrum of G is  8.4695


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


    WAVPRE:  cpu time      0.0060: real time      0.0591
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0327: real time      0.0329
    POTLOK:  cpu time      1.9642: real time      1.9773
    EDDIAG:  cpu time     64.1152: real time     64.7051
    CHARGE:  cpu time      0.1286: real time      0.1299
 writing wavefunctions
     LOOP+:  cpu time   1193.8282: real time   1205.0166


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


    POTLOK:  cpu time      0.7272: real time      0.7337
    SETDIJ:  cpu time      1.2296: real time      1.2353
    TRIAL :  cpu time     65.2688: real time     65.8682
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.3591: real time     67.9732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8168679E-03  (-0.9320088E-03)
 number of electron      15.0000000 magnetization      -0.0302646
 augmentation part        0.0004085 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.00659555
  -exchange      EXHF   =        33.48797301
  -V(xc)+E(xc)   XCENC  =       -83.48914522
  PAW double counting   =    100579.46860335  -100478.51966967
  entropy T*S    EENTRO =        -0.01563597
  eigenvalues    EBANDS =       -35.40718572
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92201585 eV

  energy without entropy =      -13.90637988  energy(sigma->0) =      -13.91680386
  exchange ACFDT corr.  =        -0.01992348  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7289
    SETDIJ:  cpu time      1.2296: real time      1.2353
    TRIAL :  cpu time     65.1451: real time     65.7368
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1288: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.2279: real time     67.8333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6844272E-03  (-0.6714078E-03)
 number of electron      15.0000000 magnetization      -0.0313601
 augmentation part        0.0004160 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.41855955
  -exchange      EXHF   =        33.49026533
  -V(xc)+E(xc)   XCENC  =       -83.48835865
  PAW double counting   =    100584.96971672  -100484.02084136
  entropy T*S    EENTRO =        -0.01563992
  eigenvalues    EBANDS =       -34.99891139
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92270027 eV

  energy without entropy =      -13.90706035  energy(sigma->0) =      -13.91748697
  exchange ACFDT corr.  =        -0.01993683  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7296
    SETDIJ:  cpu time      1.2280: real time      1.2337
    TRIAL :  cpu time     65.2597: real time     65.8536
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1292: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     67.3417: real time     67.9494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5382273E-03  (-0.4439047E-03)
 number of electron      15.0000000 magnetization      -0.0326857
 augmentation part        0.0004257 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.66046250
  -exchange      EXHF   =        33.49219367
  -V(xc)+E(xc)   XCENC  =       -83.48771262
  PAW double counting   =    100589.35168597  -100488.40279406
  entropy T*S    EENTRO =        -0.01563232
  eigenvalues    EBANDS =       -34.76013364
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92323850 eV

  energy without entropy =      -13.90760618  energy(sigma->0) =      -13.91802772
  exchange ACFDT corr.  =        -0.01993185  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7288
    SETDIJ:  cpu time      1.2362: real time      1.2422
    TRIAL :  cpu time     65.5647: real time     66.1644
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1291: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     67.6547: real time     68.2684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3492836E-03  (-0.2657095E-03)
 number of electron      15.0000000 magnetization      -0.0341675
 augmentation part        0.0004341 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.61708982
  -exchange      EXHF   =        33.49291304
  -V(xc)+E(xc)   XCENC  =       -83.48749703
  PAW double counting   =    100591.41657985  -100490.46768265
  entropy T*S    EENTRO =        -0.01561954
  eigenvalues    EBANDS =       -34.80480345
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92358778 eV

  energy without entropy =      -13.90796825  energy(sigma->0) =      -13.91838127
  exchange ACFDT corr.  =        -0.01991299  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7292
    SETDIJ:  cpu time      1.2341: real time      1.2399
    TRIAL :  cpu time     65.3513: real time     65.9452
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1297: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     67.4400: real time     68.0476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2091069E-03  (-0.1461416E-03)
 number of electron      15.0000000 magnetization      -0.0357678
 augmentation part        0.0004405 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50494395
  -exchange      EXHF   =        33.49296578
  -V(xc)+E(xc)   XCENC  =       -83.48751189
  PAW double counting   =    100592.18384656  -100491.23488289
  entropy T*S    EENTRO =        -0.01560050
  eigenvalues    EBANDS =       -34.91727556
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92379689 eV

  energy without entropy =      -13.90819639  energy(sigma->0) =      -13.91859672
  exchange ACFDT corr.  =        -0.01989538  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7213: real time      0.7279
    SETDIJ:  cpu time      1.2351: real time      1.2410
    TRIAL :  cpu time     65.2869: real time     65.8784
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.3743: real time     67.9797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1212939E-03  (-0.1011748E-03)
 number of electron      15.0000000 magnetization      -0.0374687
 augmentation part        0.0004456 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.48361586
  -exchange      EXHF   =        33.49294417
  -V(xc)+E(xc)   XCENC  =       -83.48753814
  PAW double counting   =    100593.47224810  -100492.52320938
  entropy T*S    EENTRO =        -0.01557605
  eigenvalues    EBANDS =       -34.93877118
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92391818 eV

  energy without entropy =      -13.90834213  energy(sigma->0) =      -13.91872617
  exchange ACFDT corr.  =        -0.01988033  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7284
    SETDIJ:  cpu time      1.2361: real time      1.2424
    TRIAL :  cpu time     65.2495: real time     65.8431
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1291: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.3388: real time     67.9462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8182909E-04  (-0.5872750E-04)
 number of electron      15.0000000 magnetization      -0.0392634
 augmentation part        0.0004496 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.52464308
  -exchange      EXHF   =        33.49295859
  -V(xc)+E(xc)   XCENC  =       -83.48754185
  PAW double counting   =    100595.57107027  -100494.62203391
  entropy T*S    EENTRO =        -0.01554983
  eigenvalues    EBANDS =       -34.89785859
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92400001 eV

  energy without entropy =      -13.90845018  energy(sigma->0) =      -13.91881674
  exchange ACFDT corr.  =        -0.01986327  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7295
    SETDIJ:  cpu time      1.2357: real time      1.2416
    TRIAL :  cpu time     65.4307: real time     66.0295
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1296: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     67.5208: real time     68.1334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5055408E-04  (-0.4404689E-04)
 number of electron      15.0000000 magnetization      -0.0411496
 augmentation part        0.0004530 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.54227236
  -exchange      EXHF   =        33.49291805
  -V(xc)+E(xc)   XCENC  =       -83.48756385
  PAW double counting   =    100597.05136404  -100496.10229356
  entropy T*S    EENTRO =        -0.01552220
  eigenvalues    EBANDS =       -34.88027765
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92405057 eV

  energy without entropy =      -13.90852836  energy(sigma->0) =      -13.91887650
  exchange ACFDT corr.  =        -0.01984173  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7297
    SETDIJ:  cpu time      1.2370: real time      1.2427
    TRIAL :  cpu time     65.0012: real time     65.5926
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1287: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     67.0920: real time     67.6970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3892595E-04  (-0.3312960E-04)
 number of electron      15.0000000 magnetization      -0.0431279
 augmentation part        0.0004558 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51962946
  -exchange      EXHF   =        33.49283904
  -V(xc)+E(xc)   XCENC  =       -83.48760222
  PAW double counting   =    100598.04493901  -100497.09587390
  entropy T*S    EENTRO =        -0.01549187
  eigenvalues    EBANDS =       -34.90286436
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92408949 eV

  energy without entropy =      -13.90859762  energy(sigma->0) =      -13.91892554
  exchange ACFDT corr.  =        -0.01981460  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7287
    SETDIJ:  cpu time      1.2413: real time      1.2469
    TRIAL :  cpu time     65.3881: real time     65.9821
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1297: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     67.4833: real time     68.0912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3013825E-04  (-0.2601144E-04)
 number of electron      15.0000000 magnetization      -0.0452007
 augmentation part        0.0004584 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.49636509
  -exchange      EXHF   =        33.49282313
  -V(xc)+E(xc)   XCENC  =       -83.48762036
  PAW double counting   =    100599.43161787  -100498.48254659
  entropy T*S    EENTRO =        -0.01545898
  eigenvalues    EBANDS =       -34.92616132
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92411963 eV

  energy without entropy =      -13.90866066  energy(sigma->0) =      -13.91896664
  exchange ACFDT corr.  =        -0.01978268  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7285
    SETDIJ:  cpu time      1.2362: real time      1.2422
    TRIAL :  cpu time     65.2156: real time     65.8083
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1296: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     67.3058: real time     67.9122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2421765E-04  (-0.2184744E-04)
 number of electron      15.0000000 magnetization      -0.0473711
 augmentation part        0.0004609 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.49782438
  -exchange      EXHF   =        33.49290718
  -V(xc)+E(xc)   XCENC  =       -83.48760348
  PAW double counting   =    100601.85540184  -100500.90634706
  entropy T*S    EENTRO =        -0.01542340
  eigenvalues    EBANDS =       -34.92484358
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92414385 eV

  energy without entropy =      -13.90872045  energy(sigma->0) =      -13.91900272
  exchange ACFDT corr.  =        -0.01974820  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7284
    SETDIJ:  cpu time      1.2367: real time      1.2423
    TRIAL :  cpu time     65.3585: real time     65.9536
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1293: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     67.4483: real time     68.0568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2082197E-04  (-0.1924239E-04)
 number of electron      15.0000000 magnetization      -0.0496413
 augmentation part        0.0004634 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51285173
  -exchange      EXHF   =        33.49303030
  -V(xc)+E(xc)   XCENC  =       -83.48757280
  PAW double counting   =    100605.02012824  -100504.07108931
  entropy T*S    EENTRO =        -0.01538405
  eigenvalues    EBANDS =       -34.91001058
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92416467 eV

  energy without entropy =      -13.90878062  energy(sigma->0) =      -13.91903665
  exchange ACFDT corr.  =        -0.01971146  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7287
    SETDIJ:  cpu time      1.2373: real time      1.2430
    TRIAL :  cpu time     65.2551: real time     65.8478
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.3457: real time     67.9519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1874262E-04  (-0.1833773E-04)
 number of electron      15.0000000 magnetization      -0.0520144
 augmentation part        0.0004657 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.52125471
  -exchange      EXHF   =        33.49312181
  -V(xc)+E(xc)   XCENC  =       -83.48755326
  PAW double counting   =    100608.48134898  -100507.53231904
  entropy T*S    EENTRO =        -0.01534037
  eigenvalues    EBANDS =       -34.90176774
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92418341 eV

  energy without entropy =      -13.90884304  energy(sigma->0) =      -13.91906996
  exchange ACFDT corr.  =        -0.01967094  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7294
    SETDIJ:  cpu time      1.2419: real time      1.2476
    TRIAL :  cpu time     65.3336: real time     65.9276
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1291: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.4296: real time     68.0376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1816035E-04  (-0.1824910E-04)
 number of electron      15.0000000 magnetization      -0.0544938
 augmentation part        0.0004675 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51828598
  -exchange      EXHF   =        33.49316894
  -V(xc)+E(xc)   XCENC  =       -83.48754981
  PAW double counting   =    100611.66122583  -100510.71220280
  entropy T*S    EENTRO =        -0.01529247
  eigenvalues    EBANDS =       -34.90484198
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92420157 eV

  energy without entropy =      -13.90890911  energy(sigma->0) =      -13.91910409
  exchange ACFDT corr.  =        -0.01962582  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7290
    SETDIJ:  cpu time      1.2379: real time      1.2439
    TRIAL :  cpu time     65.4338: real time     66.0302
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.5259: real time     68.1359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1828214E-04  (-0.1883534E-04)
 number of electron      15.0000000 magnetization      -0.0570829
 augmentation part        0.0004687 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51244630
  -exchange      EXHF   =        33.49320356
  -V(xc)+E(xc)   XCENC  =       -83.48755191
  PAW double counting   =    100614.29959793  -100513.35056913
  entropy T*S    EENTRO =        -0.01524012
  eigenvalues    EBANDS =       -34.91078615
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92421986 eV

  energy without entropy =      -13.90897973  energy(sigma->0) =      -13.91913982
  exchange ACFDT corr.  =        -0.01957630  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7287
    SETDIJ:  cpu time      1.2368: real time      1.2426
    TRIAL :  cpu time     65.4911: real time     66.0859
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1288: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     67.5811: real time     68.1895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1901067E-04  (-0.1987450E-04)
 number of electron      15.0000000 magnetization      -0.0597851
 augmentation part        0.0004692 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51079297
  -exchange      EXHF   =        33.49325400
  -V(xc)+E(xc)   XCENC  =       -83.48754962
  PAW double counting   =    100616.25888214  -100515.30985530
  entropy T*S    EENTRO =        -0.01518282
  eigenvalues    EBANDS =       -34.91256160
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92423887 eV

  energy without entropy =      -13.90905605  energy(sigma->0) =      -13.91917793
  exchange ACFDT corr.  =        -0.01952222  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7285
    SETDIJ:  cpu time      1.2384: real time      1.2442
    TRIAL :  cpu time     65.1881: real time     65.7716
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1287: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     67.2794: real time     67.8767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2014841E-04  (-0.2122840E-04)
 number of electron      15.0000000 magnetization      -0.0626040
 augmentation part        0.0004693 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51258782
  -exchange      EXHF   =        33.49332293
  -V(xc)+E(xc)   XCENC  =       -83.48754153
  PAW double counting   =    100617.49424021  -100516.54521943
  entropy T*S    EENTRO =        -0.01512013
  eigenvalues    EBANDS =       -34.91091515
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92425902 eV

  energy without entropy =      -13.90913889  energy(sigma->0) =      -13.91921897
  exchange ACFDT corr.  =        -0.01946296  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7284
    SETDIJ:  cpu time      1.2396: real time      1.2457
    TRIAL :  cpu time     65.4503: real time     66.0462
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1296: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     67.5437: real time     68.1532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2157177E-04  (-0.2283118E-04)
 number of electron      15.0000000 magnetization      -0.0655428
 augmentation part        0.0004691 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51400933
  -exchange      EXHF   =        33.49340001
  -V(xc)+E(xc)   XCENC  =       -83.48753235
  PAW double counting   =    100618.13206142  -100517.18304368
  entropy T*S    EENTRO =        -0.01505165
  eigenvalues    EBANDS =       -34.90966112
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92428059 eV

  energy without entropy =      -13.90922894  energy(sigma->0) =      -13.91926337
  exchange ACFDT corr.  =        -0.01939798  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7290
    SETDIJ:  cpu time      1.2414: real time      1.2470
    TRIAL :  cpu time     65.3611: real time     65.9517
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1291: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.4561: real time     68.0602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2323494E-04  (-0.2465121E-04)
 number of electron      15.0000000 magnetization      -0.0686043
 augmentation part        0.0004687 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51366375
  -exchange      EXHF   =        33.49347960
  -V(xc)+E(xc)   XCENC  =       -83.48752466
  PAW double counting   =    100618.24603241  -100517.29702023
  entropy T*S    EENTRO =        -0.01497687
  eigenvalues    EBANDS =       -34.91018015
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92430382 eV

  energy without entropy =      -13.90932695  energy(sigma->0) =      -13.91931153
  exchange ACFDT corr.  =        -0.01937965  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7284
    SETDIJ:  cpu time      1.2371: real time      1.2428
    TRIAL :  cpu time     65.4037: real time     66.0031
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1286: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     67.4938: real time     68.1073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2510243E-04  (-0.2666749E-04)
 number of electron      15.0000000 magnetization      -0.0717914
 augmentation part        0.0004679 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51277610
  -exchange      EXHF   =        33.49356385
  -V(xc)+E(xc)   XCENC  =       -83.48751719
  PAW double counting   =    100617.79719315  -100516.84819271
  entropy T*S    EENTRO =        -0.01489528
  eigenvalues    EBANDS =       -34.91124765
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92432892 eV

  energy without entropy =      -13.90943365  energy(sigma->0) =      -13.91936383
  exchange ACFDT corr.  =        -0.01931375  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7288
    SETDIJ:  cpu time      1.2373: real time      1.2432
    TRIAL :  cpu time     65.5541: real time     66.1469
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.6455: real time     68.2517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2715844E-04  (-0.2887051E-04)
 number of electron      15.0000000 magnetization      -0.0751063
 augmentation part        0.0004669 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51252204
  -exchange      EXHF   =        33.49365616
  -V(xc)+E(xc)   XCENC  =       -83.48750852
  PAW double counting   =    100616.76698821  -100515.81799443
  entropy T*S    EENTRO =        -0.01480638
  eigenvalues    EBANDS =       -34.91170480
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92435608 eV

  energy without entropy =      -13.90954970  energy(sigma->0) =      -13.91942062
  exchange ACFDT corr.  =        -0.01921199  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7288
    SETDIJ:  cpu time      1.2429: real time      1.2487
    TRIAL :  cpu time     65.2652: real time     65.8579
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1291: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.3618: real time     67.9679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2939715E-04  (-0.3126036E-04)
 number of electron      15.0000000 magnetization      -0.0785517
 augmentation part        0.0004659 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51277650
  -exchange      EXHF   =        33.49375798
  -V(xc)+E(xc)   XCENC  =       -83.48749800
  PAW double counting   =    100615.20597694  -100514.25697592
  entropy T*S    EENTRO =        -0.01470963
  eigenvalues    EBANDS =       -34.91168820
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92438548 eV

  energy without entropy =      -13.90967585  energy(sigma->0) =      -13.91948227
  exchange ACFDT corr.  =        -0.01910225  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7284
    SETDIJ:  cpu time      1.2386: real time      1.2448
    TRIAL :  cpu time     65.1607: real time     65.7513
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1288: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.2526: real time     67.8571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3181693E-04  (-0.3383087E-04)
 number of electron      15.0000000 magnetization      -0.0821293
 augmentation part        0.0004651 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51290993
  -exchange      EXHF   =        33.49386952
  -V(xc)+E(xc)   XCENC  =       -83.48748792
  PAW double counting   =    100613.57793579  -100512.62893229
  entropy T*S    EENTRO =        -0.01460441
  eigenvalues    EBANDS =       -34.91180744
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92441730 eV

  energy without entropy =      -13.90981289  energy(sigma->0) =      -13.91954916
  exchange ACFDT corr.  =        -0.01898398  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7285
    SETDIJ:  cpu time      1.2368: real time      1.2424
    TRIAL :  cpu time     65.5358: real time     66.1242
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     67.6260: real time     68.2279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3441898E-04  (-0.3658770E-04)
 number of electron      15.0000000 magnetization      -0.0858410
 augmentation part        0.0004643 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51275727
  -exchange      EXHF   =        33.49399168
  -V(xc)+E(xc)   XCENC  =       -83.48747612
  PAW double counting   =    100612.01596852  -100511.06696320
  entropy T*S    EENTRO =        -0.01449013
  eigenvalues    EBANDS =       -34.91223551
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92445172 eV

  energy without entropy =      -13.90996159  energy(sigma->0) =      -13.91962167
  exchange ACFDT corr.  =        -0.01885662  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7276
    SETDIJ:  cpu time      1.2372: real time      1.2431
    TRIAL :  cpu time     65.4709: real time     66.0646
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     67.5605: real time     68.1675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3720852E-04  (-0.3953594E-04)
 number of electron      15.0000000 magnetization      -0.0896884
 augmentation part        0.0004637 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51259624
  -exchange      EXHF   =        33.49412597
  -V(xc)+E(xc)   XCENC  =       -83.48746301
  PAW double counting   =    100610.52699603  -100509.57797869
  entropy T*S    EENTRO =        -0.01436614
  eigenvalues    EBANDS =       -34.91270746
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92448892 eV

  energy without entropy =      -13.91012278  energy(sigma->0) =      -13.91970021
  exchange ACFDT corr.  =        -0.01871957  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7295
    SETDIJ:  cpu time      1.2408: real time      1.2466
    TRIAL :  cpu time     65.1395: real time     65.7298
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1293: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     67.2347: real time     67.8388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4018653E-04  (-0.4266515E-04)
 number of electron      15.0000000 magnetization      -0.0936726
 augmentation part        0.0004631 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51260410
  -exchange      EXHF   =        33.49427375
  -V(xc)+E(xc)   XCENC  =       -83.48744814
  PAW double counting   =    100609.24264172  -100508.29362964
  entropy T*S    EENTRO =        -0.01423179
  eigenvalues    EBANDS =       -34.91302116
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92452911 eV

  energy without entropy =      -13.91029732  energy(sigma->0) =      -13.91978518
  exchange ACFDT corr.  =        -0.01857224  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7289
    SETDIJ:  cpu time      1.2384: real time      1.2442
    TRIAL :  cpu time     65.2965: real time     65.8918
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1283: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     67.3874: real time     67.9966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4334397E-04  (-0.4597139E-04)
 number of electron      15.0000000 magnetization      -0.0977942
 augmentation part        0.0004625 magnetization       0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51270813
  -exchange      EXHF   =        33.49443595
  -V(xc)+E(xc)   XCENC  =       -83.48743255
  PAW double counting   =    100607.95706289  -100507.00805219
  entropy T*S    EENTRO =        -0.01408638
  eigenvalues    EBANDS =       -34.91327124
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92457246 eV

  energy without entropy =      -13.91048607  energy(sigma->0) =      -13.91987699
  exchange ACFDT corr.  =        -0.01841400  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7280
    SETDIJ:  cpu time      1.2372: real time      1.2430
    TRIAL :  cpu time     65.2837: real time     65.8742
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1296: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     67.3749: real time     67.9790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4667386E-04  (-0.4945094E-04)
 number of electron      15.0000000 magnetization      -0.1020536
 augmentation part        0.0004621 magnetization       0.0000069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51279646
  -exchange      EXHF   =        33.49461329
  -V(xc)+E(xc)   XCENC  =       -83.48741644
  PAW double counting   =    100606.66917603  -100505.72016268
  entropy T*S    EENTRO =        -0.01392922
  eigenvalues    EBANDS =       -34.91357107
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92461913 eV

  energy without entropy =      -13.91068991  energy(sigma->0) =      -13.91997606
  exchange ACFDT corr.  =        -0.01824422  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7285
    SETDIJ:  cpu time      1.2379: real time      1.2435
    TRIAL :  cpu time     65.2851: real time     65.8809
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1287: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     67.3758: real time     67.9850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5016476E-04  (-0.5310184E-04)
 number of electron      15.0000000 magnetization      -0.1064502
 augmentation part        0.0004620 magnetization       0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51285238
  -exchange      EXHF   =        33.49480669
  -V(xc)+E(xc)   XCENC  =       -83.48739747
  PAW double counting   =    100605.46455061  -100504.51553600
  entropy T*S    EENTRO =        -0.01375960
  eigenvalues    EBANDS =       -34.91393612
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92466929 eV

  energy without entropy =      -13.91090969  energy(sigma->0) =      -13.92008276
  exchange ACFDT corr.  =        -0.01806228  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7284
    SETDIJ:  cpu time      1.2389: real time      1.2453
    TRIAL :  cpu time     65.4257: real time     66.0183
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1298: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     67.5189: real time     68.1253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5376828E-04  (-0.5713717E-04)
 number of electron      15.0000000 magnetization      -0.1109825
 augmentation part        0.0004616 magnetization       0.0000089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51293566
  -exchange      EXHF   =        33.49501591
  -V(xc)+E(xc)   XCENC  =       -83.48737789
  PAW double counting   =    100604.65534803  -100503.70633866
  entropy T*S    EENTRO =        -0.01357682
  eigenvalues    EBANDS =       -34.91429979
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92472306 eV

  energy without entropy =      -13.91114624  energy(sigma->0) =      -13.92019745
  exchange ACFDT corr.  =        -0.01786755  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7285
    SETDIJ:  cpu time      1.2376: real time      1.2434
    TRIAL :  cpu time     65.5901: real time     66.1843
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1296: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     67.6815: real time     68.2893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5716314E-04  (-0.6427432E-04)
 number of electron      15.0000000 magnetization      -0.1156481
 augmentation part        0.0004621 magnetization       0.0000094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51301242
  -exchange      EXHF   =        33.49524577
  -V(xc)+E(xc)   XCENC  =       -83.48735805
  PAW double counting   =    100603.77465147  -100502.82564881
  entropy T*S    EENTRO =        -0.01338023
  eigenvalues    EBANDS =       -34.91470597
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92478023 eV

  energy without entropy =      -13.91139999  energy(sigma->0) =      -13.92032015
  exchange ACFDT corr.  =        -0.01765946  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7285
    SETDIJ:  cpu time      1.2431: real time      1.2487
    TRIAL :  cpu time     65.0454: real time     65.6356
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.1418: real time     67.7455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5735282E-04  (-0.9776323E-04)
 number of electron      15.0000000 magnetization      -0.1204421
 augmentation part        0.0004602 magnetization       0.0000124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51316047
  -exchange      EXHF   =        33.49548172
  -V(xc)+E(xc)   XCENC  =       -83.48733766
  PAW double counting   =    100603.01222557  -100502.06322119
  entropy T*S    EENTRO =        -0.01316919
  eigenvalues    EBANDS =       -34.91506991
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92483758 eV

  energy without entropy =      -13.91166839  energy(sigma->0) =      -13.92044785
  exchange ACFDT corr.  =        -0.01743747  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7290
    SETDIJ:  cpu time      1.2363: real time      1.2419
    TRIAL :  cpu time     65.4570: real time     66.0481
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1288: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     67.5468: real time     68.1517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3616980E-04  (-0.2918547E-03)
 number of electron      15.0000000 magnetization      -0.1253613
 augmentation part        0.0004641 magnetization       0.0000097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51272674
  -exchange      EXHF   =        33.49576010
  -V(xc)+E(xc)   XCENC  =       -83.48731521
  PAW double counting   =    100601.41696202  -100500.46795566
  entropy T*S    EENTRO =        -0.01294318
  eigenvalues    EBANDS =       -34.91605366
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92487375 eV

  energy without entropy =      -13.91193057  energy(sigma->0) =      -13.92055935
  exchange ACFDT corr.  =        -0.01720110  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7287
    SETDIJ:  cpu time      1.2362: real time      1.2419
    TRIAL :  cpu time     65.4096: real time     66.0007
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1291: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     67.4995: real time     68.1039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8069830E-04  (-0.1148650E-02)
 number of electron      15.0000000 magnetization      -0.1303929
 augmentation part        0.0004558 magnetization       0.0000196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51192506
  -exchange      EXHF   =        33.49595402
  -V(xc)+E(xc)   XCENC  =       -83.48729939
  PAW double counting   =    100601.44957687  -100500.50055810
  entropy T*S    EENTRO =        -0.01270166
  eigenvalues    EBANDS =       -34.91722281
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92479305 eV

  energy without entropy =      -13.91209139  energy(sigma->0) =      -13.92055916
  exchange ACFDT corr.  =        -0.01695003  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7289
    SETDIJ:  cpu time      1.2378: real time      1.2433
    TRIAL :  cpu time     65.5132: real time     66.1030
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     67.6049: real time     68.2083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4389035E-03  (-0.3676756E-02)
 number of electron      15.0000000 magnetization      -0.1355378
 augmentation part        0.0004657 magnetization       0.0000103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50598105
  -exchange      EXHF   =        33.49624270
  -V(xc)+E(xc)   XCENC  =       -83.48728786
  PAW double counting   =    100596.69994418  -100495.75094323
  entropy T*S    EENTRO =        -0.01244462
  eigenvalues    EBANDS =       -34.92325183
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92435415 eV

  energy without entropy =      -13.91190953  energy(sigma->0) =      -13.92020594
  exchange ACFDT corr.  =        -0.01668394  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7287
    SETDIJ:  cpu time      1.2414: real time      1.2468
    TRIAL :  cpu time     65.1085: real time     65.6976
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1292: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     67.2032: real time     67.8062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1025509E-02  (-0.8294634E-02)
 number of electron      15.0000000 magnetization      -0.1407662
 augmentation part        0.0004453 magnetization       0.0000333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.49912640
  -exchange      EXHF   =        33.49616293
  -V(xc)+E(xc)   XCENC  =       -83.48730114
  PAW double counting   =    100593.23391241  -100492.28484197
  entropy T*S    EENTRO =        -0.01217161
  eigenvalues    EBANDS =       -34.92931444
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92332864 eV

  energy without entropy =      -13.91115703  energy(sigma->0) =      -13.91927143
  exchange ACFDT corr.  =        -0.01640306  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  37)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7281
    SETDIJ:  cpu time      1.2362: real time      1.2420
    TRIAL :  cpu time     65.0035: real time     65.5919
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1287: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     67.0922: real time     67.6941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1263069E-02  (-0.1303810E-01)
 number of electron      15.0000000 magnetization      -0.1460855
 augmentation part        0.0004464 magnetization       0.0000319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.48668190
  -exchange      EXHF   =        33.49636164
  -V(xc)+E(xc)   XCENC  =       -83.48733224
  PAW double counting   =    100575.02675604  -100474.07772666
  entropy T*S    EENTRO =        -0.01188340
  eigenvalues    EBANDS =       -34.94089545
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92206557 eV

  energy without entropy =      -13.91018217  energy(sigma->0) =      -13.91810444
  exchange ACFDT corr.  =        -0.01610718  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  38)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7294
    SETDIJ:  cpu time      1.2375: real time      1.2433
    TRIAL :  cpu time     65.4066: real time     65.9987
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1290: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.4983: real time     68.1040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8196089E-03  (-0.1588028E-01)
 number of electron      15.0000000 magnetization      -0.1514617
 augmentation part        0.0004330 magnetization       0.0000485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.48495720
  -exchange      EXHF   =        33.49648105
  -V(xc)+E(xc)   XCENC  =       -83.48729940
  PAW double counting   =    100555.85781102  -100454.90874736
  entropy T*S    EENTRO =        -0.01157915
  eigenvalues    EBANDS =       -34.94227528
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92124596 eV

  energy without entropy =      -13.90966681  energy(sigma->0) =      -13.91738624
  exchange ACFDT corr.  =        -0.01579732  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  39)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7293
    SETDIJ:  cpu time      1.2373: real time      1.2432
    TRIAL :  cpu time     65.3778: real time     65.9693
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.4687: real time     68.0740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3540942E-03  (-0.1675835E-01)
 number of electron      15.0000000 magnetization      -0.1568863
 augmentation part        0.0004157 magnetization       0.0000654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.48050915
  -exchange      EXHF   =        33.49656080
  -V(xc)+E(xc)   XCENC  =       -83.48738141
  PAW double counting   =    100532.38764741  -100431.43857417
  entropy T*S    EENTRO =        -0.01126012
  eigenvalues    EBANDS =       -34.94668079
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92089186 eV

  energy without entropy =      -13.90963174  energy(sigma->0) =      -13.91713849
  exchange ACFDT corr.  =        -0.01547300  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  40)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7295
    SETDIJ:  cpu time      1.2381: real time      1.2436
    TRIAL :  cpu time     65.1360: real time     65.7244
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1287: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     67.2279: real time     67.8298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7340853E-03  (-0.1226492E-01)
 number of electron      15.0000000 magnetization      -0.1623504
 augmentation part        0.0004222 magnetization       0.0000620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.49731510
  -exchange      EXHF   =        33.49758967
  -V(xc)+E(xc)   XCENC  =       -83.48715511
  PAW double counting   =    100510.48112617  -100409.53209189
  entropy T*S    EENTRO =        -0.01092531
  eigenvalues    EBANDS =       -34.93214416
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92162595 eV

  energy without entropy =      -13.91070064  energy(sigma->0) =      -13.91798418
  exchange ACFDT corr.  =        -0.01513584  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  41)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7291
    SETDIJ:  cpu time      1.2378: real time      1.2433
    TRIAL :  cpu time     65.3890: real time     65.9799
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1297: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     67.4811: real time     68.0856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2349095E-02  (-0.3831840E-02)
 number of electron      15.0000000 magnetization      -0.1678301
 augmentation part        0.0004256 magnetization       0.0000608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.52882781
  -exchange      EXHF   =        33.49811317
  -V(xc)+E(xc)   XCENC  =       -83.48712168
  PAW double counting   =    100507.80403252  -100406.85493901
  entropy T*S    EENTRO =        -0.01057575
  eigenvalues    EBANDS =       -34.90393152
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92397504 eV

  energy without entropy =      -13.91339929  energy(sigma->0) =      -13.92044979
  exchange ACFDT corr.  =        -0.01478529  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  42)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7282
    SETDIJ:  cpu time      1.2387: real time      1.2445
    TRIAL :  cpu time     65.4711: real time     66.0622
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.5625: real time     68.1673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1323220E-02  (-0.1035257E-02)
 number of electron      15.0000000 magnetization      -0.1733104
 augmentation part        0.0004359 magnetization       0.0000527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.52054888
  -exchange      EXHF   =        33.49902823
  -V(xc)+E(xc)   XCENC  =       -83.48695053
  PAW double counting   =    100517.99230053  -100417.04324908
  entropy T*S    EENTRO =        -0.01021152
  eigenvalues    EBANDS =       -34.91492739
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92529826 eV

  energy without entropy =      -13.91508674  energy(sigma->0) =      -13.92189442
  exchange ACFDT corr.  =        -0.01442288  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  43)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7289
    SETDIJ:  cpu time      1.2379: real time      1.2434
    TRIAL :  cpu time     65.1658: real time     65.7561
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1291: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.2575: real time     67.8611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8901786E-04  (-0.9769179E-03)
 number of electron      15.0000000 magnetization      -0.1787708
 augmentation part        0.0004474 magnetization       0.0000423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50023621
  -exchange      EXHF   =        33.49925032
  -V(xc)+E(xc)   XCENC  =       -83.48700505
  PAW double counting   =    100537.49954983  -100436.55050289
  entropy T*S    EENTRO =        -0.00983523
  eigenvalues    EBANDS =       -34.93585636
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92538728 eV

  energy without entropy =      -13.91555206  energy(sigma->0) =      -13.92210887
  exchange ACFDT corr.  =        -0.01404903  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  44)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7285
    SETDIJ:  cpu time      1.2357: real time      1.2414
    TRIAL :  cpu time     65.2161: real time     65.8062
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1296: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     67.3055: real time     67.9093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3487841E-03  (-0.2919053E-03)
 number of electron      15.0000000 magnetization      -0.1841847
 augmentation part        0.0004556 magnetization       0.0000361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51235589
  -exchange      EXHF   =        33.49974560
  -V(xc)+E(xc)   XCENC  =       -83.48694429
  PAW double counting   =    100557.20680539  -100456.25778731
  entropy T*S    EENTRO =        -0.00944827
  eigenvalues    EBANDS =       -34.92498895
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92573607 eV

  energy without entropy =      -13.91628779  energy(sigma->0) =      -13.92258664
  exchange ACFDT corr.  =        -0.01366686  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  45)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7298
    SETDIJ:  cpu time      1.2439: real time      1.2494
    TRIAL :  cpu time     65.3168: real time     65.9086
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1288: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     67.4147: real time     68.0204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1131195E-03  (-0.2983597E-03)
 number of electron      15.0000000 magnetization      -0.1895298
 augmentation part        0.0004611 magnetization       0.0000336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51534862
  -exchange      EXHF   =        33.50021776
  -V(xc)+E(xc)   XCENC  =       -83.48690136
  PAW double counting   =    100572.32506324  -100471.37606457
  entropy T*S    EENTRO =        -0.00905211
  eigenvalues    EBANDS =       -34.92299195
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92584919 eV

  energy without entropy =      -13.91679707  energy(sigma->0) =      -13.92283181
  exchange ACFDT corr.  =        -0.01327738  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  46)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7291
    SETDIJ:  cpu time      1.2374: real time      1.2432
    TRIAL :  cpu time     65.3141: real time     65.9041
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.4054: real time     68.0088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556193E-03  (-0.1370166E-03)
 number of electron      15.0000000 magnetization      -0.1947839
 augmentation part        0.0004648 magnetization       0.0000323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51392219
  -exchange      EXHF   =        33.50066774
  -V(xc)+E(xc)   XCENC  =       -83.48685815
  PAW double counting   =    100582.73149989  -100481.78248895
  entropy T*S    EENTRO =        -0.00864888
  eigenvalues    EBANDS =       -34.92547564
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92600480 eV

  energy without entropy =      -13.91735592  energy(sigma->0) =      -13.92312184
  exchange ACFDT corr.  =        -0.01288269  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  47)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7293
    SETDIJ:  cpu time      1.2444: real time      1.2500
    TRIAL :  cpu time     65.2260: real time     65.8186
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1287: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     67.3241: real time     67.9302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9590879E-04  (-0.1451762E-03)
 number of electron      15.0000000 magnetization      -0.1999268
 augmentation part        0.0004675 magnetization       0.0000322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51121403
  -exchange      EXHF   =        33.50108450
  -V(xc)+E(xc)   XCENC  =       -83.48684101
  PAW double counting   =    100589.03917119  -100488.09016605
  entropy T*S    EENTRO =        -0.00824083
  eigenvalues    EBANDS =       -34.92911103
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92610071 eV

  energy without entropy =      -13.91785988  energy(sigma->0) =      -13.92335377
  exchange ACFDT corr.  =        -0.01248491  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  48)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7295
    SETDIJ:  cpu time      1.2384: real time      1.2444
    TRIAL :  cpu time     65.1731: real time     65.7678
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     67.2654: real time     67.8739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114000E-03  (-0.1012371E-03)
 number of electron      15.0000000 magnetization      -0.2049373
 augmentation part        0.0004695 magnetization       0.0000328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51162713
  -exchange      EXHF   =        33.50157191
  -V(xc)+E(xc)   XCENC  =       -83.48678628
  PAW double counting   =    100592.31866564  -100491.36966771
  entropy T*S    EENTRO =        -0.00782987
  eigenvalues    EBANDS =       -34.92975230
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92621211 eV

  energy without entropy =      -13.91838225  energy(sigma->0) =      -13.92360216
  exchange ACFDT corr.  =        -0.01208637  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  49)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7288
    SETDIJ:  cpu time      1.2375: real time      1.2434
    TRIAL :  cpu time     65.3823: real time     65.9736
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     67.4741: real time     68.0793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8896623E-04  (-0.9999901E-04)
 number of electron      15.0000000 magnetization      -0.2097962
 augmentation part        0.0004702 magnetization       0.0000351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51201473
  -exchange      EXHF   =        33.50203582
  -V(xc)+E(xc)   XCENC  =       -83.48674526
  PAW double counting   =    100593.34349678  -100492.39450983
  entropy T*S    EENTRO =        -0.00741831
  eigenvalues    EBANDS =       -34.93035860
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92630108 eV

  energy without entropy =      -13.91888277  energy(sigma->0) =      -13.92382831
  exchange ACFDT corr.  =        -0.01168902  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  50)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7295
    SETDIJ:  cpu time      1.2374: real time      1.2430
    TRIAL :  cpu time     65.2730: real time     65.8657
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1277: real time      0.1290
    --------------------------------------------
      LOOP:  cpu time     67.3630: real time     67.9691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9207822E-04  (-0.8943612E-04)
 number of electron      15.0000000 magnetization      -0.2144856
 augmentation part        0.0004703 magnetization       0.0000383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51222559
  -exchange      EXHF   =        33.50250368
  -V(xc)+E(xc)   XCENC  =       -83.48670248
  PAW double counting   =    100592.52464349  -100491.57564981
  entropy T*S    EENTRO =        -0.00700854
  eigenvalues    EBANDS =       -34.93116874
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92639316 eV

  energy without entropy =      -13.91938462  energy(sigma->0) =      -13.92405698
  exchange ACFDT corr.  =        -0.01129523  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  51)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7290
    SETDIJ:  cpu time      1.2379: real time      1.2434
    TRIAL :  cpu time     65.0118: real time     65.6032
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1273: real time      0.1286
    --------------------------------------------
      LOOP:  cpu time     67.1014: real time     67.7062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8362479E-04  (-0.8271787E-04)
 number of electron      15.0000000 magnetization      -0.2189906
 augmentation part        0.0004704 magnetization       0.0000414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51139584
  -exchange      EXHF   =        33.50296091
  -V(xc)+E(xc)   XCENC  =       -83.48666346
  PAW double counting   =    100590.74486806  -100489.79588809
  entropy T*S    EENTRO =        -0.00660284
  eigenvalues    EBANDS =       -34.93297443
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92647678 eV

  energy without entropy =      -13.91987394  energy(sigma->0) =      -13.92427583
  exchange ACFDT corr.  =        -0.01090716  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  52)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7291
    SETDIJ:  cpu time      1.2302: real time      1.2359
    TRIAL :  cpu time     65.2647: real time     65.8562
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1277: real time      0.1290
    --------------------------------------------
      LOOP:  cpu time     67.3473: real time     67.9525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7973667E-04  (-0.7905689E-04)
 number of electron      15.0000000 magnetization      -0.2232984
 augmentation part        0.0004706 magnetization       0.0000444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51103331
  -exchange      EXHF   =        33.50341852
  -V(xc)+E(xc)   XCENC  =       -83.48662273
  PAW double counting   =    100588.46268139  -100487.51370993
  entropy T*S    EENTRO =        -0.00620341
  eigenvalues    EBANDS =       -34.93431222
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92655652 eV

  energy without entropy =      -13.92035310  energy(sigma->0) =      -13.92448871
  exchange ACFDT corr.  =        -0.01052695  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  53)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7285
    SETDIJ:  cpu time      1.2374: real time      1.2431
    TRIAL :  cpu time     65.1942: real time     65.7970
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1276: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time     67.2833: real time     67.8995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7552817E-04  (-0.7321458E-04)
 number of electron      15.0000000 magnetization      -0.2273978
 augmentation part        0.0004710 magnetization       0.0000475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51119052
  -exchange      EXHF   =        33.50387319
  -V(xc)+E(xc)   XCENC  =       -83.48657895
  PAW double counting   =    100586.09294396  -100485.14396161
  entropy T*S    EENTRO =        -0.00581241
  eigenvalues    EBANDS =       -34.93513930
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92663205 eV

  energy without entropy =      -13.92081963  energy(sigma->0) =      -13.92469458
  exchange ACFDT corr.  =        -0.01015648  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  54)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7287
    SETDIJ:  cpu time      1.2379: real time      1.2438
    TRIAL :  cpu time     65.5213: real time     66.1175
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1273: real time      0.1287
    --------------------------------------------
      LOOP:  cpu time     67.6109: real time     68.2210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6985797E-04  (-0.6901989E-04)
 number of electron      15.0000000 magnetization      -0.2312805
 augmentation part        0.0004717 magnetization       0.0000506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51119497
  -exchange      EXHF   =        33.50431259
  -V(xc)+E(xc)   XCENC  =       -83.48653982
  PAW double counting   =    100583.92722380  -100482.97822704
  entropy T*S    EENTRO =        -0.00543183
  eigenvalues    EBANDS =       -34.93608865
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92670191 eV

  energy without entropy =      -13.92127007  energy(sigma->0) =      -13.92489129
  exchange ACFDT corr.  =        -0.00979758  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  55)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7288
    SETDIJ:  cpu time      1.2393: real time      1.2449
    TRIAL :  cpu time     65.0508: real time     65.6418
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1280: real time      0.1293
    --------------------------------------------
      LOOP:  cpu time     67.1423: real time     67.7468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6520645E-04  (-0.6424306E-04)
 number of electron      15.0000000 magnetization      -0.2349412
 augmentation part        0.0004724 magnetization       0.0000536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51092964
  -exchange      EXHF   =        33.50474263
  -V(xc)+E(xc)   XCENC  =       -83.48650102
  PAW double counting   =    100582.18610237  -100481.23710858
  entropy T*S    EENTRO =        -0.00506349
  eigenvalues    EBANDS =       -34.93726564
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92676711 eV

  energy without entropy =      -13.92170362  energy(sigma->0) =      -13.92507928
  exchange ACFDT corr.  =        -0.00945184  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  56)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7289
    SETDIJ:  cpu time      1.2383: real time      1.2440
    TRIAL :  cpu time     65.4330: real time     66.0378
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1279: real time      0.1293
    --------------------------------------------
      LOOP:  cpu time     67.5235: real time     68.1419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6012233E-04  (-0.5892077E-04)
 number of electron      15.0000000 magnetization      -0.2383765
 augmentation part        0.0004732 magnetization       0.0000568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51060977
  -exchange      EXHF   =        33.50515481
  -V(xc)+E(xc)   XCENC  =       -83.48646467
  PAW double counting   =    100580.61465581  -100479.66567024
  entropy T*S    EENTRO =        -0.00470896
  eigenvalues    EBANDS =       -34.93845429
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92682723 eV

  energy without entropy =      -13.92211827  energy(sigma->0) =      -13.92525758
  exchange ACFDT corr.  =        -0.00912059  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  57)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7286
    SETDIJ:  cpu time      1.2388: real time      1.2445
    TRIAL :  cpu time     65.4627: real time     66.0681
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1274: real time      0.1290
    --------------------------------------------
      LOOP:  cpu time     67.5528: real time     68.1722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5495689E-04  (-0.5418814E-04)
 number of electron      15.0000000 magnetization      -0.2415859
 augmentation part        0.0004737 magnetization       0.0000597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51028831
  -exchange      EXHF   =        33.50555008
  -V(xc)+E(xc)   XCENC  =       -83.48642991
  PAW double counting   =    100578.94787807  -100477.99889480
  entropy T*S    EENTRO =        -0.00436961
  eigenvalues    EBANDS =       -34.93961295
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92688219 eV

  energy without entropy =      -13.92251258  energy(sigma->0) =      -13.92542565
  exchange ACFDT corr.  =        -0.00880492  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  58)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7287
    SETDIJ:  cpu time      1.2368: real time      1.2430
    TRIAL :  cpu time     65.0589: real time     65.6490
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1279: real time      0.1292
    --------------------------------------------
      LOOP:  cpu time     67.1481: real time     67.7519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4962286E-04  (-0.5051224E-04)
 number of electron      15.0000000 magnetization      -0.2445710
 augmentation part        0.0004743 magnetization       0.0000633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.51004506
  -exchange      EXHF   =        33.50593422
  -V(xc)+E(xc)   XCENC  =       -83.48639536
  PAW double counting   =    100577.16252674  -100476.21355126
  entropy T*S    EENTRO =        -0.00404650
  eigenvalues    EBANDS =       -34.94065609
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92693181 eV

  energy without entropy =      -13.92288531  energy(sigma->0) =      -13.92558298
  exchange ACFDT corr.  =        -0.00850570  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  59)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7283
    SETDIJ:  cpu time      1.2368: real time      1.2429
    TRIAL :  cpu time     65.2622: real time     65.8568
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1275: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time     67.3506: real time     67.9589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4452774E-04  (-0.4683885E-04)
 number of electron      15.0000000 magnetization      -0.2473356
 augmentation part        0.0004747 magnetization       0.0000664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50976186
  -exchange      EXHF   =        33.50628827
  -V(xc)+E(xc)   XCENC  =       -83.48636585
  PAW double counting   =    100575.17086227  -100474.22188027
  entropy T*S    EENTRO =        -0.00374047
  eigenvalues    EBANDS =       -34.94169700
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92697634 eV

  energy without entropy =      -13.92323587  energy(sigma->0) =      -13.92572952
  exchange ACFDT corr.  =        -0.00822346  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  60)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7291
    SETDIJ:  cpu time      1.2381: real time      1.2438
    TRIAL :  cpu time     64.9675: real time     65.5597
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1277: real time      0.1291
    --------------------------------------------
      LOOP:  cpu time     67.0578: real time     67.6637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4022212E-04  (-0.4169594E-04)
 number of electron      15.0000000 magnetization      -0.2498855
 augmentation part        0.0004754 magnetization       0.0000696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50929759
  -exchange      EXHF   =        33.50663257
  -V(xc)+E(xc)   XCENC  =       -83.48633519
  PAW double counting   =    100573.23512112  -100472.28614196
  entropy T*S    EENTRO =        -0.00345206
  eigenvalues    EBANDS =       -34.94287965
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92701656 eV

  energy without entropy =      -13.92356450  energy(sigma->0) =      -13.92586588
  exchange ACFDT corr.  =        -0.00795860  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  61)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7282
    SETDIJ:  cpu time      1.2364: real time      1.2425
    TRIAL :  cpu time     65.2198: real time     65.8129
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1275: real time      0.1288
    --------------------------------------------
      LOOP:  cpu time     67.3078: real time     67.9144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3594917E-04  (-0.3618997E-04)
 number of electron      15.0000000 magnetization      -0.2522280
 augmentation part        0.0004762 magnetization       0.0000725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50919056
  -exchange      EXHF   =        33.50694936
  -V(xc)+E(xc)   XCENC  =       -83.48630883
  PAW double counting   =    100571.54751622  -100470.59853946
  entropy T*S    EENTRO =        -0.00318157
  eigenvalues    EBANDS =       -34.94365178
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92705251 eV

  energy without entropy =      -13.92387094  energy(sigma->0) =      -13.92599199
  exchange ACFDT corr.  =        -0.00771113  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  62)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7289
    SETDIJ:  cpu time      1.2361: real time      1.2417
    TRIAL :  cpu time     65.1719: real time     65.7645
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1276: real time      0.1290
    --------------------------------------------
      LOOP:  cpu time     67.2599: real time     67.8661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3164036E-04  (-0.3151444E-04)
 number of electron      15.0000000 magnetization      -0.2543720
 augmentation part        0.0004771 magnetization       0.0000751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50853405
  -exchange      EXHF   =        33.50724491
  -V(xc)+E(xc)   XCENC  =       -83.48628312
  PAW double counting   =    100570.10819873  -100469.15921641
  entropy T*S    EENTRO =        -0.00292908
  eigenvalues    EBANDS =       -34.94493724
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92708415 eV

  energy without entropy =      -13.92415508  energy(sigma->0) =      -13.92610779
  exchange ACFDT corr.  =        -0.00748100  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  63)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7288
    SETDIJ:  cpu time      1.2407: real time      1.2464
    TRIAL :  cpu time     65.1899: real time     65.7853
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1280: real time      0.1294
    --------------------------------------------
      LOOP:  cpu time     67.2832: real time     67.8921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2758094E-04  (-0.2780754E-04)
 number of electron      15.0000000 magnetization      -0.2563275
 augmentation part        0.0004782 magnetization       0.0000776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50839982
  -exchange      EXHF   =        33.50752576
  -V(xc)+E(xc)   XCENC  =       -83.48625825
  PAW double counting   =    100569.07093794  -100468.12195541
  entropy T*S    EENTRO =        -0.00269435
  eigenvalues    EBANDS =       -34.94565747
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92711173 eV

  energy without entropy =      -13.92441738  energy(sigma->0) =      -13.92621362
  exchange ACFDT corr.  =        -0.00726783  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  64)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7294
    SETDIJ:  cpu time      1.2384: real time      1.2441
    TRIAL :  cpu time     65.6031: real time     66.1984
    CORREC:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.1278: real time      0.1292
    --------------------------------------------
      LOOP:  cpu time     67.6941: real time     68.3030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2370917E-04  (-0.2598408E-04)
 number of electron      15.0000000 magnetization      -0.2581051
 augmentation part        0.0004792 magnetization       0.0000798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50792976
  -exchange      EXHF   =        33.50777356
  -V(xc)+E(xc)   XCENC  =       -83.48623941
  PAW double counting   =    100568.33738488  -100467.38840020
  entropy T*S    EENTRO =        -0.00247707
  eigenvalues    EBANDS =       -34.94665477
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92713544 eV

  energy without entropy =      -13.92465837  energy(sigma->0) =      -13.92630975
  exchange ACFDT corr.  =        -0.00707114  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  65)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7290
    SETDIJ:  cpu time      1.2369: real time      1.2430
    TRIAL :  cpu time     65.2662: real time     65.8582
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1273: real time      0.1286
    --------------------------------------------
      LOOP:  cpu time     67.3553: real time     67.9608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1976964E-04  (-0.2796903E-04)
 number of electron      15.0000000 magnetization      -0.2597165
 augmentation part        0.0004803 magnetization       0.0000819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50749217
  -exchange      EXHF   =        33.50802389
  -V(xc)+E(xc)   XCENC  =       -83.48621391
  PAW double counting   =    100567.65474877  -100466.70576615
  entropy T*S    EENTRO =        -0.00227663
  eigenvalues    EBANDS =       -34.94760316
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92715521 eV

  energy without entropy =      -13.92487858  energy(sigma->0) =      -13.92639634
  exchange ACFDT corr.  =        -0.00689031  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  66)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7295
    SETDIJ:  cpu time      1.2285: real time      1.2342
    TRIAL :  cpu time     65.3526: real time     65.9431
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1276: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time     67.4335: real time     68.0377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1533874E-04  (-0.3667924E-04)
 number of electron      15.0000000 magnetization      -0.2611730
 augmentation part        0.0004809 magnetization       0.0000843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50718159
  -exchange      EXHF   =        33.50821388
  -V(xc)+E(xc)   XCENC  =       -83.48620595
  PAW double counting   =    100567.23907852  -100466.29009818
  entropy T*S    EENTRO =        -0.00209246
  eigenvalues    EBANDS =       -34.94832520
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92717055 eV

  energy without entropy =      -13.92507809  energy(sigma->0) =      -13.92647306
  exchange ACFDT corr.  =        -0.00672453  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  67)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7293
    SETDIJ:  cpu time      1.2379: real time      1.2436
    TRIAL :  cpu time     65.4834: real time     66.0761
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1275: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time     67.5737: real time     68.1800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128641E-04  (-0.4970461E-04)
 number of electron      15.0000000 magnetization      -0.2624869
 augmentation part        0.0004818 magnetization       0.0000863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50679854
  -exchange      EXHF   =        33.50845557
  -V(xc)+E(xc)   XCENC  =       -83.48617433
  PAW double counting   =    100566.11661896  -100465.16764523
  entropy T*S    EENTRO =        -0.00192355
  eigenvalues    EBANDS =       -34.94917040
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92718184 eV

  energy without entropy =      -13.92525829  energy(sigma->0) =      -13.92654066
  exchange ACFDT corr.  =        -0.00657307  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  68)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7286
    SETDIJ:  cpu time      1.2372: real time      1.2430
    TRIAL :  cpu time     65.3390: real time     65.9358
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1275: real time      0.1287
    --------------------------------------------
      LOOP:  cpu time     67.4278: real time     68.0381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1010891E-04  (-0.5287927E-04)
 number of electron      15.0000000 magnetization      -0.2636691
 augmentation part        0.0004822 magnetization       0.0000886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50645981
  -exchange      EXHF   =        33.50858338
  -V(xc)+E(xc)   XCENC  =       -83.48617750
  PAW double counting   =    100565.53986188  -100464.59087344
  entropy T*S    EENTRO =        -0.00176933
  eigenvalues    EBANDS =       -34.94982751
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92719195 eV

  energy without entropy =      -13.92542261  energy(sigma->0) =      -13.92660217
  exchange ACFDT corr.  =        -0.00643486  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  69)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7290
    SETDIJ:  cpu time      1.2375: real time      1.2431
    TRIAL :  cpu time     65.2033: real time     65.7973
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1272: real time      0.1285
    --------------------------------------------
      LOOP:  cpu time     67.2925: real time     67.9000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1448850E-04  (-0.3355353E-04)
 number of electron      15.0000000 magnetization      -0.2647314
 augmentation part        0.0004830 magnetization       0.0000904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50604488
  -exchange      EXHF   =        33.50880021
  -V(xc)+E(xc)   XCENC  =       -83.48614653
  PAW double counting   =    100564.17970053  -100463.23071633
  entropy T*S    EENTRO =        -0.00162856
  eigenvalues    EBANDS =       -34.95065471
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92720644 eV

  energy without entropy =      -13.92557788  energy(sigma->0) =      -13.92666358
  exchange ACFDT corr.  =        -0.00630923  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  70)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7283
    SETDIJ:  cpu time      1.2415: real time      1.2473
    TRIAL :  cpu time     65.4168: real time     66.0185
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1271: real time      0.1288
    --------------------------------------------
      LOOP:  cpu time     67.5094: real time     68.1250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1497949E-04  (-0.1376087E-04)
 number of electron      15.0000000 magnetization      -0.2656844
 augmentation part        0.0004838 magnetization       0.0000920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50598733
  -exchange      EXHF   =        33.50892500
  -V(xc)+E(xc)   XCENC  =       -83.48614331
  PAW double counting   =    100563.70857090  -100462.75958886
  entropy T*S    EENTRO =        -0.00150054
  eigenvalues    EBANDS =       -34.95099386
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92722142 eV

  energy without entropy =      -13.92572088  energy(sigma->0) =      -13.92672124
  exchange ACFDT corr.  =        -0.00619499  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  71)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7293
    SETDIJ:  cpu time      1.2367: real time      1.2426
    TRIAL :  cpu time     65.5812: real time     66.1730
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1278: real time      0.1292
    --------------------------------------------
      LOOP:  cpu time     67.6713: real time     68.2764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9291747E-05  (-0.1106515E-04)
 number of electron      15.0000000 magnetization      -0.2665382
 augmentation part        0.0004841 magnetization       0.0000938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50547369
  -exchange      EXHF   =        33.50906379
  -V(xc)+E(xc)   XCENC  =       -83.48613095
  PAW double counting   =    100563.04429499  -100462.09531260
  entropy T*S    EENTRO =        -0.00138429
  eigenvalues    EBANDS =       -34.95179631
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92723071 eV

  energy without entropy =      -13.92584642  energy(sigma->0) =      -13.92676928
  exchange ACFDT corr.  =        -0.00609142  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  72)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7292
    SETDIJ:  cpu time      1.2364: real time      1.2422
    TRIAL :  cpu time     65.4448: real time     66.0365
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1277: real time      0.1290
    --------------------------------------------
      LOOP:  cpu time     67.5335: real time     68.1389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6224145E-05  (-0.1085604E-04)
 number of electron      15.0000000 magnetization      -0.2673025
 augmentation part        0.0004849 magnetization       0.0000949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50515972
  -exchange      EXHF   =        33.50920198
  -V(xc)+E(xc)   XCENC  =       -83.48611710
  PAW double counting   =    100562.17032099  -100461.22133849
  entropy T*S    EENTRO =        -0.00127884
  eigenvalues    EBANDS =       -34.95238490
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92723693 eV

  energy without entropy =      -13.92595809  energy(sigma->0) =      -13.92681065
  exchange ACFDT corr.  =        -0.00599760  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  73)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7283
    SETDIJ:  cpu time      1.2379: real time      1.2439
    TRIAL :  cpu time     65.3373: real time     65.9287
    CORREC:  cpu time      0.0014: real time      0.0014
    EDDIAG:  cpu time     65.2754: real time     65.8795
    CHARGE:  cpu time      0.1269: real time      0.1282
    --------------------------------------------
      LOOP:  cpu time    132.7015: real time    133.9107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6013986E-05  (-0.9139198E-05)
 number of electron      15.0000000 magnetization      -0.2679861
 augmentation part        0.0004851 magnetization       0.0000967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.97824035
  -Hartree energ DENC   =      -727.50504710
  -exchange      EXHF   =        33.50941066
  -V(xc)+E(xc)   XCENC  =       -83.48610967
  PAW double counting   =    100561.59061533  -100460.64162786
  entropy T*S    EENTRO =        -0.00118337
  eigenvalues    EBANDS =       -34.95272596
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92724295 eV

  energy without entropy =      -13.92605957  energy(sigma->0) =      -13.92684849
  exchange ACFDT corr.  =        -0.00591264  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   3.2090


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7811       2 -69.6887       3 -69.7792       4 -69.6870       5 -69.7667
 
 
 
 E-fermi :   3.2791     XC(G=0):  -5.0962     alpha+bet : -8.9779

 Fermi energy:         3.2790676511

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8924      1.00000
      2      -9.9033      1.00000
      3      -8.5249      1.00000
      4      -6.6091      1.00000
      5      -4.1137      1.00000
      6      -1.3919      1.00000
      7       1.9097      1.00000
      8       4.7886     -0.00000
      9       5.3666     -0.00000
     10       7.9373     -0.00000
     11       8.0725     -0.00000
     12      11.9333      0.00000
     13      12.2565      0.00000
     14      16.0347      0.00000
     15      16.0600      0.00000
     16      16.1091      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2812      1.00000
      2      -9.2899      1.00000
      3      -7.9084      1.00000
      4      -5.9860      1.00000
      5      -3.4764      1.00000
      6      -0.7703      1.00000
      7       2.5323      1.00000
      8       5.3201     -0.00000
      9       5.8774     -0.00000
     10       8.4069     -0.00000
     11       8.5312     -0.00000
     12      10.6150      0.00000
     13      11.2458      0.00000
     14      12.3578      0.00000
     15      12.4370      0.00000
     16      12.9066      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2812      1.00000
      2      -9.2899      1.00000
      3      -7.9084      1.00000
      4      -5.9860      1.00000
      5      -3.4764      1.00000
      6      -0.7703      1.00000
      7       2.5323      1.00000
      8       5.3201     -0.00000
      9       5.8774     -0.00000
     10       8.4069     -0.00000
     11       8.5312     -0.00000
     12      10.6150      0.00000
     13      11.2458      0.00000
     14      12.3578      0.00000
     15      12.4370      0.00000
     16      12.9066      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2812      1.00000
      2      -9.2899      1.00000
      3      -7.9084      1.00000
      4      -5.9860      1.00000
      5      -3.4764      1.00000
      6      -0.7703      1.00000
      7       2.5323      1.00000
      8       5.3201     -0.00000
      9       5.8774     -0.00000
     10       8.4069     -0.00000
     11       8.5312     -0.00000
     12      10.6150      0.00000
     13      11.2458      0.00000
     14      12.3578      0.00000
     15      12.4370      0.00000
     16      12.9066      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4462      1.00000
      2      -7.4475      1.00000
      3      -6.0577      1.00000
      4      -4.1201      1.00000
      5      -1.5924      1.00000
      6       1.0338      1.00000
      7       3.8412     -0.00026
      8       4.7653     -0.00000
      9       5.5684     -0.00000
     10       6.6346     -0.00000
     11       7.1189     -0.00000
     12       7.4621     -0.00000
     13       8.4357     -0.00000
     14       9.9105      0.00000
     15      10.1687      0.00000
     16      10.5553      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4462      1.00000
      2      -7.4475      1.00000
      3      -6.0577      1.00000
      4      -4.1201      1.00000
      5      -1.5924      1.00000
      6       1.0338      1.00000
      7       3.8412     -0.00026
      8       4.7653     -0.00000
      9       5.5684     -0.00000
     10       6.6346     -0.00000
     11       7.1189     -0.00000
     12       7.4621     -0.00000
     13       8.4357     -0.00000
     14       9.9105      0.00000
     15      10.1687      0.00000
     16      10.5554      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4462      1.00000
      2      -7.4475      1.00000
      3      -6.0577      1.00000
      4      -4.1201      1.00000
      5      -1.5924      1.00000
      6       1.0338      1.00000
      7       3.8412     -0.00026
      8       4.7653     -0.00000
      9       5.5684     -0.00000
     10       6.6346     -0.00000
     11       7.1189     -0.00000
     12       7.4621     -0.00000
     13       8.4357     -0.00000
     14       9.9105      0.00000
     15      10.1687      0.00000
     16      10.5553      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3768      1.00000
      2      -4.3664      1.00000
      3      -2.9788      1.00000
      4      -1.1373      1.00000
      5      -1.0657      1.00000
      6      -0.1232      1.00000
      7       1.1564      1.00000
      8       2.0846      1.00000
      9       3.4407      0.01130
     10       4.2003     -0.00000
     11       5.7823     -0.00000
     12       7.1683     -0.00000
     13       8.0622     -0.00000
     14       9.5315      0.00000
     15       9.9549      0.00000
     16      10.5400      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3768      1.00000
      2      -4.3664      1.00000
      3      -2.9788      1.00000
      4      -1.1373      1.00000
      5      -1.0657      1.00000
      6      -0.1232      1.00000
      7       1.1564      1.00000
      8       2.0846      1.00000
      9       3.4407      0.01130
     10       4.2003     -0.00000
     11       5.7823     -0.00000
     12       7.1683     -0.00000
     13       8.0622     -0.00000
     14       9.5315      0.00000
     15       9.9549      0.00000
     16      10.5134      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3768      1.00000
      2      -4.3664      1.00000
      3      -2.9788      1.00000
      4      -1.1373      1.00000
      5      -1.0657      1.00000
      6      -0.1232      1.00000
      7       1.1564      1.00000
      8       2.0846      1.00000
      9       3.4407      0.01130
     10       4.2003     -0.00000
     11       5.7823     -0.00000
     12       7.1683     -0.00000
     13       8.0622     -0.00000
     14       9.5315      0.00000
     15       9.9549      0.00000
     16      10.4822      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0585      1.00000
      2      -8.0627      1.00000
      3      -6.6754      1.00000
      4      -4.7421      1.00000
      5      -2.2136      1.00000
      6       0.4517      1.00000
      7       3.6757     -0.00856
      8       6.2142     -0.00000
      9       6.8255     -0.00000
     10       7.8361     -0.00000
     11       7.9411     -0.00000
     12       8.5933     -0.00000
     13       8.7843      0.00000
     14       9.5636      0.00000
     15       9.7514      0.00000
     16       9.7922      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0585      1.00000
      2      -8.0627      1.00000
      3      -6.6754      1.00000
      4      -4.7421      1.00000
      5      -2.2136      1.00000
      6       0.4517      1.00000
      7       3.6757     -0.00856
      8       6.2142     -0.00000
      9       6.8255     -0.00000
     10       7.8361     -0.00000
     11       7.9411     -0.00000
     12       8.5933     -0.00000
     13       8.7843      0.00000
     14       9.5636      0.00000
     15       9.7513      0.00000
     16       9.7853      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0585      1.00000
      2      -8.0627      1.00000
      3      -6.6754      1.00000
      4      -4.7421      1.00000
      5      -2.2136      1.00000
      6       0.4517      1.00000
      7       3.6757     -0.00856
      8       6.2142     -0.00000
      9       6.8255     -0.00000
     10       7.8361     -0.00000
     11       7.9411     -0.00000
     12       8.5933     -0.00000
     13       8.7843      0.00000
     14       9.5636      0.00000
     15       9.7512      0.00000
     16       9.7907      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6090      1.00000
      2      -5.6040      1.00000
      3      -4.2102      1.00000
      4      -2.2745      1.00000
      5       0.1838      1.00000
      6       1.8231      1.00000
      7       2.6331      1.00002
      8       3.4736     -0.01958
      9       4.4556     -0.00000
     10       5.6004     -0.00000
     11       6.1380     -0.00000
     12       6.4708     -0.00000
     13       7.1760     -0.00000
     14       8.2142     -0.00000
     15       8.6016     -0.00000
     16       8.9855      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6090      1.00000
      2      -5.6040      1.00000
      3      -4.2102      1.00000
      4      -2.2745      1.00000
      5       0.1838      1.00000
      6       1.8231      1.00000
      7       2.6331      1.00002
      8       3.4736     -0.01957
      9       4.4556     -0.00000
     10       5.6004     -0.00000
     11       6.1380     -0.00000
     12       6.4708     -0.00000
     13       7.1760     -0.00000
     14       8.2140     -0.00000
     15       8.6042     -0.00000
     16       8.9856      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6090      1.00000
      2      -5.6040      1.00000
      3      -4.2102      1.00000
      4      -2.2745      1.00000
      5       0.1838      1.00000
      6       1.8231      1.00000
      7       2.6331      1.00002
      8       3.4736     -0.01957
      9       4.4556     -0.00000
     10       5.6004     -0.00000
     11       6.1380     -0.00000
     12       6.4708     -0.00000
     13       7.1760     -0.00000
     14       8.2138     -0.00000
     15       8.6158     -0.00000
     16       8.9856      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6090      1.00000
      2      -5.6040      1.00000
      3      -4.2102      1.00000
      4      -2.2745      1.00000
      5       0.1838      1.00000
      6       1.8231      1.00000
      7       2.6331      1.00002
      8       3.4736     -0.01958
      9       4.4556     -0.00000
     10       5.6004     -0.00000
     11       6.1380     -0.00000
     12       6.4708     -0.00000
     13       7.1760     -0.00000
     14       8.2139     -0.00000
     15       8.6021     -0.00000
     16       8.9856      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6090      1.00000
      2      -5.6040      1.00000
      3      -4.2102      1.00000
      4      -2.2745      1.00000
      5       0.1838      1.00000
      6       1.8231      1.00000
      7       2.6331      1.00002
      8       3.4736     -0.01958
      9       4.4556     -0.00000
     10       5.6004     -0.00000
     11       6.1380     -0.00000
     12       6.4708     -0.00000
     13       7.1760     -0.00000
     14       8.2138     -0.00000
     15       8.6014     -0.00000
     16       8.9856      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6090      1.00000
      2      -5.6040      1.00000
      3      -4.2102      1.00000
      4      -2.2745      1.00000
      5       0.1838      1.00000
      6       1.8231      1.00000
      7       2.6331      1.00002
      8       3.4736     -0.01957
      9       4.4556     -0.00000
     10       5.6004     -0.00000
     11       6.1380     -0.00000
     12       6.4708     -0.00000
     13       7.1760     -0.00000
     14       8.2143     -0.00000
     15       8.6036     -0.00000
     16       8.9855      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9415      1.00000
      2      -2.9045      1.00000
      3      -1.9385      1.00000
      4      -1.9118      1.00000
      5      -0.8004      1.00000
      6      -0.3797      1.00000
      7       1.1581      1.00000
      8       2.0092      1.00000
      9       3.9155     -0.00003
     10       4.0744     -0.00000
     11       5.3234     -0.00000
     12       6.2661     -0.00000
     13       6.5061     -0.00000
     14       7.0252     -0.00000
     15       7.9183     -0.00000
     16       9.1519      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9415      1.00000
      2      -2.9045      1.00000
      3      -1.9385      1.00000
      4      -1.9118      1.00000
      5      -0.8004      1.00000
      6      -0.3797      1.00000
      7       1.1581      1.00000
      8       2.0092      1.00000
      9       3.9155     -0.00003
     10       4.0744     -0.00000
     11       5.3234     -0.00000
     12       6.2661     -0.00000
     13       6.5061     -0.00000
     14       7.0252     -0.00000
     15       7.9183     -0.00000
     16       9.1519      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9415      1.00000
      2      -2.9045      1.00000
      3      -1.9385      1.00000
      4      -1.9118      1.00000
      5      -0.8004      1.00000
      6      -0.3797      1.00000
      7       1.1581      1.00000
      8       2.0092      1.00000
      9       3.9155     -0.00003
     10       4.0744     -0.00000
     11       5.3234     -0.00000
     12       6.2661     -0.00000
     13       6.5061     -0.00000
     14       7.0252     -0.00000
     15       7.9183     -0.00000
     16       9.1519      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5415      1.00000
      2      -2.5418      1.00000
      3      -1.1775      1.00000
      4       0.5684      1.00000
      5       0.7067      1.00000
      6       0.7316      1.00000
      7       1.5138      1.00000
      8       1.7262      1.00000
      9       2.8279      1.00317
     10       2.9577      1.02254
     11       4.3019     -0.00000
     12       4.9971     -0.00000
     13       5.6856     -0.00000
     14       5.9868     -0.00000
     15       7.6143     -0.00000
     16       7.6438     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5415      1.00000
      2      -2.5418      1.00000
      3      -1.1775      1.00000
      4       0.5684      1.00000
      5       0.7067      1.00000
      6       0.7316      1.00000
      7       1.5138      1.00000
      8       1.7262      1.00000
      9       2.8279      1.00317
     10       2.9577      1.02254
     11       4.3019     -0.00000
     12       4.9971     -0.00000
     13       5.6856     -0.00000
     14       5.9868     -0.00000
     15       7.6143     -0.00000
     16       7.6438     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5415      1.00000
      2      -2.5418      1.00000
      3      -1.1775      1.00000
      4       0.5684      1.00000
      5       0.7067      1.00000
      6       0.7316      1.00000
      7       1.5138      1.00000
      8       1.7262      1.00000
      9       2.8279      1.00317
     10       2.9577      1.02255
     11       4.3019     -0.00000
     12       4.9971     -0.00000
     13       5.6856     -0.00000
     14       5.9868     -0.00000
     15       7.6143     -0.00000
     16       7.6438     -0.00000
 Fermi energy:         3.2790676511

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9843      1.00000
      2     -10.0346      1.00000
      3      -8.6183      1.00000
      4      -6.7344      1.00000
      5      -4.2095      1.00000
      6      -1.5560      1.00000
      7       1.8305      1.00000
      8       4.7246     -0.00000
      9       5.3440     -0.00000
     10       7.9013     -0.00000
     11       8.0243     -0.00000
     12      11.8849      0.00000
     13      12.2177      0.00000
     14      15.9773      0.00000
     15      16.0025      0.00000
     16      16.0205      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3742      1.00000
      2      -9.4238      1.00000
      3      -8.0038      1.00000
      4      -6.1151      1.00000
      5      -3.5754      1.00000
      6      -0.9417      1.00000
      7       2.4505      1.00000
      8       5.2530     -0.00000
      9       5.8550     -0.00000
     10       8.3679     -0.00000
     11       8.4869     -0.00000
     12      10.5374      0.00000
     13      11.1281      0.00000
     14      12.2872      0.00000
     15      12.3805      0.00000
     16      12.8553      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3742      1.00000
      2      -9.4238      1.00000
      3      -8.0038      1.00000
      4      -6.1151      1.00000
      5      -3.5754      1.00000
      6      -0.9417      1.00000
      7       2.4505      1.00000
      8       5.2530     -0.00000
      9       5.8550     -0.00000
     10       8.3679     -0.00000
     11       8.4869     -0.00000
     12      10.5374      0.00000
     13      11.1282      0.00000
     14      12.2872      0.00000
     15      12.3805      0.00000
     16      12.8553      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3742      1.00000
      2      -9.4238      1.00000
      3      -8.0038      1.00000
      4      -6.1151      1.00000
      5      -3.5754      1.00000
      6      -0.9417      1.00000
      7       2.4505      1.00000
      8       5.2530     -0.00000
      9       5.8550     -0.00000
     10       8.3679     -0.00000
     11       8.4869     -0.00000
     12      10.5374      0.00000
     13      11.1282      0.00000
     14      12.2873      0.00000
     15      12.3805      0.00000
     16      12.8553      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5430      1.00000
      2      -7.5900      1.00000
      3      -6.1583      1.00000
      4      -4.2597      1.00000
      5      -1.6950      1.00000
      6       0.8618      1.00000
      7       3.7637     -0.00158
      8       4.6179     -0.00000
      9       5.4057     -0.00000
     10       6.5425     -0.00000
     11       7.0384     -0.00000
     12       7.4276     -0.00000
     13       8.3032     -0.00000
     14       9.8694      0.00000
     15      10.0989      0.00000
     16      10.4913      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5430      1.00000
      2      -7.5900      1.00000
      3      -6.1583      1.00000
      4      -4.2597      1.00000
      5      -1.6950      1.00000
      6       0.8618      1.00000
      7       3.7637     -0.00158
      8       4.6179     -0.00000
      9       5.4058     -0.00000
     10       6.5425     -0.00000
     11       7.0384     -0.00000
     12       7.4276     -0.00000
     13       8.3032     -0.00000
     14       9.8694      0.00000
     15      10.0989      0.00000
     16      10.4913      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5430      1.00000
      2      -7.5900      1.00000
      3      -6.1583      1.00000
      4      -4.2597      1.00000
      5      -1.6950      1.00000
      6       0.8618      1.00000
      7       3.7637     -0.00158
      8       4.6179     -0.00000
      9       5.4057     -0.00000
     10       6.5425     -0.00000
     11       7.0384     -0.00000
     12       7.4276     -0.00000
     13       8.3032     -0.00000
     14       9.8694      0.00000
     15      10.0989      0.00000
     16      10.4913      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4805      1.00000
      2      -4.5265      1.00000
      3      -3.0869      1.00000
      4      -1.2764      1.00000
      5      -1.1798      1.00000
      6      -0.2808      1.00000
      7       1.0705      1.00000
      8       1.9070      1.00000
      9       3.2578      0.58048
     10       4.0060     -0.00000
     11       5.6716     -0.00000
     12       7.0805     -0.00000
     13       7.9201     -0.00000
     14       9.4662      0.00000
     15       9.9282      0.00000
     16      10.2590      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4805      1.00000
      2      -4.5265      1.00000
      3      -3.0869      1.00000
      4      -1.2764      1.00000
      5      -1.1798      1.00000
      6      -0.2808      1.00000
      7       1.0705      1.00000
      8       1.9071      1.00000
      9       3.2579      0.58037
     10       4.0060     -0.00000
     11       5.6716     -0.00000
     12       7.0805     -0.00000
     13       7.9201     -0.00000
     14       9.4662      0.00000
     15       9.9281      0.00000
     16      10.2599      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4805      1.00000
      2      -4.5265      1.00000
      3      -3.0869      1.00000
      4      -1.2764      1.00000
      5      -1.1798      1.00000
      6      -0.2808      1.00000
      7       1.0705      1.00000
      8       1.9070      1.00000
      9       3.2578      0.58044
     10       4.0060     -0.00000
     11       5.6716     -0.00000
     12       7.0805     -0.00000
     13       7.9201     -0.00000
     14       9.4662      0.00000
     15       9.9282      0.00000
     16      10.3549      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1538      1.00000
      2      -8.2018      1.00000
      3      -6.7741      1.00000
      4      -4.8779      1.00000
      5      -2.3168      1.00000
      6       0.2721      1.00000
      7       3.5903     -0.02481
      8       6.1324     -0.00000
      9       6.8062     -0.00000
     10       7.7573     -0.00000
     11       7.8673     -0.00000
     12       8.4434     -0.00000
     13       8.6396     -0.00000
     14       9.5134      0.00000
     15       9.6719      0.00000
     16       9.7161      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1538      1.00000
      2      -8.2018      1.00000
      3      -6.7741      1.00000
      4      -4.8779      1.00000
      5      -2.3168      1.00000
      6       0.2721      1.00000
      7       3.5903     -0.02481
      8       6.1324     -0.00000
      9       6.8062     -0.00000
     10       7.7573     -0.00000
     11       7.8673     -0.00000
     12       8.4434     -0.00000
     13       8.6396     -0.00000
     14       9.5134      0.00000
     15       9.6718      0.00000
     16       9.7162      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1538      1.00000
      2      -8.2018      1.00000
      3      -6.7741      1.00000
      4      -4.8779      1.00000
      5      -2.3168      1.00000
      6       0.2721      1.00000
      7       3.5903     -0.02481
      8       6.1324     -0.00000
      9       6.8062     -0.00000
     10       7.7573     -0.00000
     11       7.8673     -0.00000
     12       8.4434     -0.00000
     13       8.6396     -0.00000
     14       9.5135      0.00000
     15       9.6724      0.00000
     16       9.7297      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7086      1.00000
      2      -5.7540      1.00000
      3      -4.3133      1.00000
      4      -2.4174      1.00000
      5       0.0901      1.00000
      6       1.7360      1.00000
      7       2.5181      1.00000
      8       3.1950      0.80913
      9       4.3429     -0.00000
     10       5.5156     -0.00000
     11       5.9942     -0.00000
     12       6.3445     -0.00000
     13       7.0532     -0.00000
     14       8.1382     -0.00000
     15       8.5064     -0.00000
     16       8.9543      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7086      1.00000
      2      -5.7540      1.00000
      3      -4.3133      1.00000
      4      -2.4174      1.00000
      5       0.0901      1.00000
      6       1.7360      1.00000
      7       2.5181      1.00000
      8       3.1951      0.80894
      9       4.3429     -0.00000
     10       5.5156     -0.00000
     11       5.9942     -0.00000
     12       6.3445     -0.00000
     13       7.0532     -0.00000
     14       8.1380     -0.00000
     15       8.5191     -0.00000
     16       8.9543      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7086      1.00000
      2      -5.7540      1.00000
      3      -4.3133      1.00000
      4      -2.4174      1.00000
      5       0.0901      1.00000
      6       1.7360      1.00000
      7       2.5181      1.00000
      8       3.1950      0.80904
      9       4.3429     -0.00000
     10       5.5156     -0.00000
     11       5.9942     -0.00000
     12       6.3445     -0.00000
     13       7.0532     -0.00000
     14       8.1380     -0.00000
     15       8.5123     -0.00000
     16       8.9543      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7086      1.00000
      2      -5.7540      1.00000
      3      -4.3133      1.00000
      4      -2.4174      1.00000
      5       0.0901      1.00000
      6       1.7360      1.00000
      7       2.5181      1.00000
      8       3.1950      0.80913
      9       4.3429     -0.00000
     10       5.5156     -0.00000
     11       5.9942     -0.00000
     12       6.3445     -0.00000
     13       7.0532     -0.00000
     14       8.1380     -0.00000
     15       8.5222     -0.00000
     16       8.9543      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7086      1.00000
      2      -5.7540      1.00000
      3      -4.3133      1.00000
      4      -2.4174      1.00000
      5       0.0901      1.00000
      6       1.7360      1.00000
      7       2.5181      1.00000
      8       3.1950      0.80904
      9       4.3429     -0.00000
     10       5.5156     -0.00000
     11       5.9942     -0.00000
     12       6.3445     -0.00000
     13       7.0532     -0.00000
     14       8.1380     -0.00000
     15       8.5055     -0.00000
     16       8.9543      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7086      1.00000
      2      -5.7540      1.00000
      3      -4.3133      1.00000
      4      -2.4174      1.00000
      5       0.0901      1.00000
      6       1.7360      1.00000
      7       2.5181      1.00000
      8       3.1951      0.80893
      9       4.3429     -0.00000
     10       5.5156     -0.00000
     11       5.9942     -0.00000
     12       6.3445     -0.00000
     13       7.0532     -0.00000
     14       8.1383     -0.00000
     15       8.5063     -0.00000
     16       8.9543      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0483      1.00000
      2      -3.0060      1.00000
      3      -2.0948      1.00000
      4      -2.0864      1.00000
      5      -0.9021      1.00000
      6      -0.4883      1.00000
      7       1.0595      1.00000
      8       1.7933      1.00000
      9       3.8022     -0.00066
     10       3.9727     -0.00000
     11       5.2352     -0.00000
     12       6.1494     -0.00000
     13       6.3260     -0.00000
     14       6.8270     -0.00000
     15       7.8329     -0.00000
     16       9.0607      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0483      1.00000
      2      -3.0060      1.00000
      3      -2.0948      1.00000
      4      -2.0864      1.00000
      5      -0.9021      1.00000
      6      -0.4883      1.00000
      7       1.0595      1.00000
      8       1.7934      1.00000
      9       3.8023     -0.00066
     10       3.9727     -0.00000
     11       5.2352     -0.00000
     12       6.1494     -0.00000
     13       6.3260     -0.00000
     14       6.8270     -0.00000
     15       7.8329     -0.00000
     16       9.0595      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0483      1.00000
      2      -3.0060      1.00000
      3      -2.0948      1.00000
      4      -2.0864      1.00000
      5      -0.9021      1.00000
      6      -0.4883      1.00000
      7       1.0595      1.00000
      8       1.7934      1.00000
      9       3.8023     -0.00066
     10       3.9727     -0.00000
     11       5.2352     -0.00000
     12       6.1494     -0.00000
     13       6.3260     -0.00000
     14       6.8270     -0.00000
     15       7.8329     -0.00000
     16       9.0599      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6421      1.00000
      2      -2.6969      1.00000
      3      -1.2787      1.00000
      4       0.4392      1.00000
      5       0.6143      1.00000
      6       0.6351      1.00000
      7       1.3960      1.00000
      8       1.5788      1.00000
      9       2.7419      1.00050
     10       2.8575      1.00567
     11       4.1421     -0.00000
     12       4.8706     -0.00000
     13       5.5229     -0.00000
     14       5.8017     -0.00000
     15       7.5037     -0.00000
     16       7.5479     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6421      1.00000
      2      -2.6969      1.00000
      3      -1.2787      1.00000
      4       0.4392      1.00000
      5       0.6143      1.00000
      6       0.6351      1.00000
      7       1.3960      1.00000
      8       1.5788      1.00000
      9       2.7419      1.00050
     10       2.8575      1.00567
     11       4.1421     -0.00000
     12       4.8706     -0.00000
     13       5.5229     -0.00000
     14       5.8017     -0.00000
     15       7.5037     -0.00000
     16       7.5479     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6421      1.00000
      2      -2.6969      1.00000
      3      -1.2787      1.00000
      4       0.4392      1.00000
      5       0.6143      1.00000
      6       0.6351      1.00000
      7       1.3960      1.00000
      8       1.5788      1.00000
      9       2.7419      1.00050
     10       2.8575      1.00567
     11       4.1421     -0.00000
     12       4.8706     -0.00000
     13       5.5229     -0.00000
     14       5.8017     -0.00000
     15       7.5037     -0.00000
     16       7.5479     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.061  13.761   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.761  23.484   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880  -0.000   0.000   5.465  -0.000   0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.468   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.465
  0.000   0.000   5.465  -0.000   0.000  15.754   0.000   0.000
 -0.008  -0.014  -0.000   5.468   0.000   0.000  15.762   0.000
  0.000   0.000   0.000   0.000   5.465   0.000   0.000  15.754
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763  -0.000  -0.003   0.000   0.000  -0.009   0.000
 13.763  23.488  -0.000  -0.005   0.000   0.000  -0.016   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.009  -0.016  -0.000   5.469   0.000  -0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
115.583 -61.737  -0.000   0.058   0.000   0.000  -0.046   0.000
-61.737  32.976   0.000  -0.039  -0.000  -0.000   0.026  -0.000
 -0.000   0.000   2.135   0.000  -0.000  -0.331   0.000   0.000
  0.058  -0.039   0.000   1.619  -0.000  -0.000  -0.249   0.000
  0.000  -0.000  -0.000  -0.000   2.135   0.000   0.000  -0.331
  0.000  -0.000  -0.331  -0.000   0.000   0.051  -0.000  -0.000
 -0.046   0.026   0.000  -0.249   0.000  -0.000   0.038  -0.000
  0.000  -0.000   0.000   0.000  -0.331  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -2.160   1.141   0.000   0.318  -0.000  -0.000  -0.045   0.000
  1.141  -0.603  -0.000  -0.168   0.000   0.000   0.024  -0.000
  0.000  -0.000  -0.029  -0.000  -0.000   0.004   0.000   0.000
  0.318  -0.168  -0.000  -0.026   0.000   0.000   0.004  -0.000
 -0.000   0.000  -0.000   0.000  -0.029   0.000  -0.000   0.004
 -0.000   0.000   0.004   0.000   0.000  -0.001  -0.000  -0.000
 -0.045   0.024   0.000   0.004  -0.000  -0.000  -0.001   0.000
  0.000  -0.000   0.000  -0.000   0.004  -0.000   0.000  -0.001


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.6558: real time     45.0127
    FORNL :  cpu time      0.3907: real time      0.3961
    FORCOR:  cpu time      1.9538: real time      1.9656
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.273E-05 -.118E-04 0.185E+03   0.396E-13 0.240E-13 -.183E+03   -.388E-05 0.129E-04 -.140E+01
   0.508E-06 -.130E-05 0.936E+02   0.546E-14 0.596E-14 -.940E+02   0.171E-05 0.251E-05 0.289E+00
   -.249E-05 -.937E-05 0.105E+01   -.151E-12 -.886E-13 -.103E+01   0.392E-05 0.886E-05 -.719E-01
   -.271E-04 -.111E-05 -.924E+02   0.144E-12 0.949E-13 0.928E+02   0.255E-04 0.300E-05 -.538E+00
   -.865E-05 -.249E-05 -.187E+03   -.475E-13 -.331E-13 0.185E+03   0.132E-04 0.524E-05 0.174E+01
 -----------------------------------------------------------------------------------------------
   -.370E-04 -.277E-04 -.146E-01   -.971E-14 0.313E-14 0.000E+00   0.404E-04 0.325E-04 0.143E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000000      0.230788
      0.00000      0.00000      2.35620         0.000001     -0.000000     -0.062112
      1.42873      0.82488      4.66076         0.000000     -0.000002     -0.052427
      2.85746      1.64976      6.95052        -0.000003      0.000001     -0.049495
      0.00000      0.00000      9.24674         0.000003      0.000002     -0.066754
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000006     -0.000175


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92724295 eV

  energy  without entropy=      -13.92605957  energy(sigma->0) =      -13.92684849
 
 d Force = 0.1198681E-02[ 0.118E-02, 0.122E-02]  d Energy = 0.4402318E-02-0.320E-02
 d Force =-0.2063588E+01[-0.207E+01,-0.206E+01]  d Ewald  =-0.2063588E+01 0.393E-07


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


    POTLOK:  cpu time      1.9656: real time      1.9779


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.652E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2365
 eigenvalue spectrum of G is  1.2365


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


    WAVPRE:  cpu time      0.0061: real time      0.0650
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0326: real time      0.0327
    POTLOK:  cpu time      1.9660: real time      1.9788
    EDDIAG:  cpu time     65.4607: real time     66.0625
    CHARGE:  cpu time      0.1271: real time      0.1284
 writing wavefunctions
     LOOP+:  cpu time   5102.4403: real time   5148.8150


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


    POTLOK:  cpu time      0.7239: real time      0.7304
    SETDIJ:  cpu time      1.2334: real time      1.2392
    TRIAL :  cpu time     65.2328: real time     65.8341
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1274: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time     67.3226: real time     67.9384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1003698E-02  (-0.3286320E-03)
 number of electron      15.0000000 magnetization      -0.2713301
 augmentation part        0.0004563 magnetization       0.0001174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       427.72228710
  -Hartree energ DENC   =      -726.62092362
  -exchange      EXHF   =        33.50644795
  -V(xc)+E(xc)   XCENC  =       -83.48709628
  PAW double counting   =    100521.26108847  -100420.31166848
  entropy T*S    EENTRO =        -0.00063565
  eigenvalues    EBANDS =       -34.57708602
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92623323 eV

  energy without entropy =      -13.92559758  energy(sigma->0) =      -13.92602135
  exchange ACFDT corr.  =        -0.00543375  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7294
    SETDIJ:  cpu time      1.2406: real time      1.2464
    TRIAL :  cpu time     65.4447: real time     66.0431
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1272: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time     67.5373: real time     68.1498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2364655E-03  (-0.2122832E-03)
 number of electron      15.0000000 magnetization      -0.2715028
 augmentation part        0.0004535 magnetization       0.0001160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       427.72228710
  -Hartree energ DENC   =      -726.32482065
  -exchange      EXHF   =        33.50493438
  -V(xc)+E(xc)   XCENC  =       -83.48762449
  PAW double counting   =    100514.37882549  -100413.42938532
  entropy T*S    EENTRO =        -0.00059931
  eigenvalues    EBANDS =       -34.87143480
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92646970 eV

  energy without entropy =      -13.92587039  energy(sigma->0) =      -13.92626993
  exchange ACFDT corr.  =        -0.00540863  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7292
    SETDIJ:  cpu time      1.2398: real time      1.2456
    TRIAL :  cpu time     65.1865: real time     65.7856
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1279: real time      0.1292
    --------------------------------------------
      LOOP:  cpu time     67.2790: real time     67.8916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1524830E-03  (-0.1317860E-03)
 number of electron      15.0000000 magnetization      -0.2716897
 augmentation part        0.0004487 magnetization       0.0001152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       427.72228710
  -Hartree energ DENC   =      -726.15872787
  -exchange      EXHF   =        33.50368882
  -V(xc)+E(xc)   XCENC  =       -83.48805238
  PAW double counting   =    100508.29592632  -100407.34646200
  entropy T*S    EENTRO =        -0.00056451
  eigenvalues    EBANDS =       -35.03606711
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92662218 eV

  energy without entropy =      -13.92605768  energy(sigma->0) =      -13.92643401
  exchange ACFDT corr.  =        -0.00538045  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7287
    SETDIJ:  cpu time      1.2393: real time      1.2450
    TRIAL :  cpu time     65.0535: real time     65.6435
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1272: real time      0.1285
    --------------------------------------------
      LOOP:  cpu time     67.1441: real time     67.7477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9415238E-04  (-0.6403104E-04)
 number of electron      15.0000000 magnetization      -0.2718802
 augmentation part        0.0004435 magnetization       0.0001145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       427.72228710
  -Hartree energ DENC   =      -726.20847843
  -exchange      EXHF   =        33.50334598
  -V(xc)+E(xc)   XCENC  =       -83.48816437
  PAW double counting   =    100505.87408232  -100404.92462984
  entropy T*S    EENTRO =        -0.00053020
  eigenvalues    EBANDS =       -34.98597883
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92671633 eV

  energy without entropy =      -13.92618613  energy(sigma->0) =      -13.92653960
  exchange ACFDT corr.  =        -0.00535417  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7296
    SETDIJ:  cpu time      1.2352: real time      1.2409
    TRIAL :  cpu time     64.9826: real time     65.5730
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1269: real time      0.1286
    --------------------------------------------
      LOOP:  cpu time     67.0699: real time     67.6743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4212708E-04  (-0.2684229E-04)
 number of electron      15.0000000 magnetization      -0.2720746
 augmentation part        0.0004403 magnetization       0.0001136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       427.72228710
  -Hartree energ DENC   =      -726.30220567
  -exchange      EXHF   =        33.50351121
  -V(xc)+E(xc)   XCENC  =       -83.48810738
  PAW double counting   =    100506.52210264  -100405.57269399
  entropy T*S    EENTRO =        -0.00049726
  eigenvalues    EBANDS =       -34.89250641
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92675846 eV

  energy without entropy =      -13.92626121  energy(sigma->0) =      -13.92659271
  exchange ACFDT corr.  =        -0.00532692  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7291
    SETDIJ:  cpu time      1.2379: real time      1.2442
    TRIAL :  cpu time     65.2654: real time     65.8587
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1277: real time      0.1291
    --------------------------------------------
      LOOP:  cpu time     67.3559: real time     67.9631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1913361E-04  (-0.1653744E-04)
 number of electron      15.0000000 magnetization      -0.2722639
 augmentation part        0.0004395 magnetization       0.0001127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       427.72228710
  -Hartree energ DENC   =      -726.31940369
  -exchange      EXHF   =        33.50368126
  -V(xc)+E(xc)   XCENC  =       -83.48805656
  PAW double counting   =    100508.96813661  -100408.01878453
  entropy T*S    EENTRO =        -0.00046655
  eigenvalues    EBANDS =       -34.87552477
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92677760 eV

  energy without entropy =      -13.92631104  energy(sigma->0) =      -13.92662208
  exchange ACFDT corr.  =        -0.00529874  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7297
    SETDIJ:  cpu time      1.2373: real time      1.2430
    TRIAL :  cpu time     65.0705: real time     65.6616
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1278: real time      0.1292
    --------------------------------------------
      LOOP:  cpu time     67.1607: real time     67.7655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1131458E-04  (-0.7248473E-05)
 number of electron      15.0000000 magnetization      -0.2724362
 augmentation part        0.0004404 magnetization       0.0001119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       427.72228710
  -Hartree energ DENC   =      -726.28586125
  -exchange      EXHF   =        33.50374241
  -V(xc)+E(xc)   XCENC  =       -83.48804605
  PAW double counting   =    100512.26117511  -100411.31184767
  entropy T*S    EENTRO =        -0.00043789
  eigenvalues    EBANDS =       -34.90915626
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92678891 eV

  energy without entropy =      -13.92635101  energy(sigma->0) =      -13.92664294
  exchange ACFDT corr.  =        -0.00527159  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7293
    SETDIJ:  cpu time      1.2367: real time      1.2425
    TRIAL :  cpu time     65.0529: real time     65.6429
    CORREC:  cpu time      0.0014: real time      0.0015
    EDDIAG:  cpu time     65.3146: real time     65.9181
    CHARGE:  cpu time      0.1262: real time      0.1276
    --------------------------------------------
      LOOP:  cpu time    132.4555: real time    133.6625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5393391E-05  (-0.5750032E-05)
 number of electron      15.0000000 magnetization      -0.2725895
 augmentation part        0.0004422 magnetization       0.0001113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       427.72228710
  -Hartree energ DENC   =      -726.26831092
  -exchange      EXHF   =        33.50385651
  -V(xc)+E(xc)   XCENC  =       -83.48803688
  PAW double counting   =    100516.13649520  -100415.18716282
  entropy T*S    EENTRO =        -0.00041142
  eigenvalues    EBANDS =       -34.92680436
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92679430 eV

  energy without entropy =      -13.92638288  energy(sigma->0) =      -13.92665716
  exchange ACFDT corr.  =        -0.00524671  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9792


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7763       2 -69.6893       3 -69.7835       4 -69.6878       5 -69.7674
 
 
 
 E-fermi :   3.2780     XC(G=0):  -5.0969     alpha+bet : -8.9779

 Fermi energy:         3.2780217721

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8872      1.00000
      2      -9.8994      1.00000
      3      -8.5226      1.00000
      4      -6.6065      1.00000
      5      -4.1160      1.00000
      6      -1.3907      1.00000
      7       1.9057      1.00000
      8       4.7862     -0.00000
      9       5.3663     -0.00000
     10       7.9368     -0.00000
     11       8.0715     -0.00000
     12      11.9333      0.00000
     13      12.2553      0.00000
     14      16.0393      0.00000
     15      16.0607      0.00000
     16      16.1034      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2760      1.00000
      2      -9.2859      1.00000
      3      -7.9061      1.00000
      4      -5.9833      1.00000
      5      -3.4787      1.00000
      6      -0.7691      1.00000
      7       2.5283      1.00000
      8       5.3178     -0.00000
      9       5.8771     -0.00000
     10       8.4067     -0.00000
     11       8.5303     -0.00000
     12      10.6193      0.00000
     13      11.2491      0.00000
     14      12.3598      0.00000
     15      12.4366      0.00000
     16      12.9061      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2760      1.00000
      2      -9.2859      1.00000
      3      -7.9061      1.00000
      4      -5.9833      1.00000
      5      -3.4787      1.00000
      6      -0.7691      1.00000
      7       2.5283      1.00000
      8       5.3178     -0.00000
      9       5.8771     -0.00000
     10       8.4067     -0.00000
     11       8.5303     -0.00000
     12      10.6193      0.00000
     13      11.2491      0.00000
     14      12.3597      0.00000
     15      12.4366      0.00000
     16      12.9061      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2760      1.00000
      2      -9.2859      1.00000
      3      -7.9061      1.00000
      4      -5.9833      1.00000
      5      -3.4787      1.00000
      6      -0.7691      1.00000
      7       2.5283      1.00000
      8       5.3178     -0.00000
      9       5.8771     -0.00000
     10       8.4067     -0.00000
     11       8.5303     -0.00000
     12      10.6193      0.00000
     13      11.2491      0.00000
     14      12.3598      0.00000
     15      12.4366      0.00000
     16      12.9061      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4410      1.00000
      2      -7.4434      1.00000
      3      -6.0553      1.00000
      4      -4.1172      1.00000
      5      -1.5947      1.00000
      6       1.0350      1.00000
      7       3.8418     -0.00024
      8       4.7677     -0.00000
      9       5.5711     -0.00000
     10       6.6358     -0.00000
     11       7.1180     -0.00000
     12       7.4619     -0.00000
     13       8.4386     -0.00000
     14       9.9097      0.00000
     15      10.1677      0.00000
     16      10.5539      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4410      1.00000
      2      -7.4434      1.00000
      3      -6.0553      1.00000
      4      -4.1172      1.00000
      5      -1.5947      1.00000
      6       1.0350      1.00000
      7       3.8418     -0.00024
      8       4.7677     -0.00000
      9       5.5711     -0.00000
     10       6.6358     -0.00000
     11       7.1180     -0.00000
     12       7.4619     -0.00000
     13       8.4386     -0.00000
     14       9.9097      0.00000
     15      10.1677      0.00000
     16      10.5540      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4410      1.00000
      2      -7.4434      1.00000
      3      -6.0553      1.00000
      4      -4.1172      1.00000
      5      -1.5947      1.00000
      6       1.0350      1.00000
      7       3.8418     -0.00024
      8       4.7677     -0.00000
      9       5.5711     -0.00000
     10       6.6358     -0.00000
     11       7.1180     -0.00000
     12       7.4619     -0.00000
     13       8.4386     -0.00000
     14       9.9097      0.00000
     15      10.1677      0.00000
     16      10.5539      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3714      1.00000
      2      -4.3621      1.00000
      3      -2.9763      1.00000
      4      -1.1333      1.00000
      5      -1.0610      1.00000
      6      -0.1196      1.00000
      7       1.1572      1.00000
      8       2.0852      1.00000
      9       3.4442      0.00185
     10       4.2016     -0.00000
     11       5.7805     -0.00000
     12       7.1647     -0.00000
     13       8.0627     -0.00000
     14       9.5299      0.00000
     15       9.9546      0.00000
     16      10.5387      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3714      1.00000
      2      -4.3621      1.00000
      3      -2.9763      1.00000
      4      -1.1333      1.00000
      5      -1.0610      1.00000
      6      -0.1196      1.00000
      7       1.1572      1.00000
      8       2.0852      1.00000
      9       3.4442      0.00185
     10       4.2016     -0.00000
     11       5.7805     -0.00000
     12       7.1647     -0.00000
     13       8.0627     -0.00000
     14       9.5299      0.00000
     15       9.9546      0.00000
     16      10.5109      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3714      1.00000
      2      -4.3621      1.00000
      3      -2.9763      1.00000
      4      -1.1333      1.00000
      5      -1.0610      1.00000
      6      -0.1196      1.00000
      7       1.1572      1.00000
      8       2.0852      1.00000
      9       3.4442      0.00185
     10       4.2016     -0.00000
     11       5.7805     -0.00000
     12       7.1647     -0.00000
     13       8.0627     -0.00000
     14       9.5299      0.00000
     15       9.9546      0.00000
     16      10.4792      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0533      1.00000
      2      -8.0586      1.00000
      3      -6.6730      1.00000
      4      -4.7393      1.00000
      5      -2.2160      1.00000
      6       0.4529      1.00000
      7       3.6722     -0.00866
      8       6.2132     -0.00000
      9       6.8255     -0.00000
     10       7.8405     -0.00000
     11       7.9451     -0.00000
     12       8.5968     -0.00000
     13       8.7870      0.00000
     14       9.5645      0.00000
     15       9.7524      0.00000
     16       9.7907      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0533      1.00000
      2      -8.0586      1.00000
      3      -6.6730      1.00000
      4      -4.7393      1.00000
      5      -2.2160      1.00000
      6       0.4529      1.00000
      7       3.6722     -0.00866
      8       6.2132     -0.00000
      9       6.8255     -0.00000
     10       7.8405     -0.00000
     11       7.9451     -0.00000
     12       8.5968     -0.00000
     13       8.7870      0.00000
     14       9.5645      0.00000
     15       9.7523      0.00000
     16       9.7848      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0533      1.00000
      2      -8.0586      1.00000
      3      -6.6730      1.00000
      4      -4.7393      1.00000
      5      -2.2160      1.00000
      6       0.4529      1.00000
      7       3.6722     -0.00866
      8       6.2132     -0.00000
      9       6.8255     -0.00000
     10       7.8405     -0.00000
     11       7.9451     -0.00000
     12       8.5968     -0.00000
     13       8.7870      0.00000
     14       9.5645      0.00000
     15       9.7523      0.00000
     16       9.7895      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6037      1.00000
      2      -5.5998      1.00000
      3      -4.2078      1.00000
      4      -2.2715      1.00000
      5       0.1817      1.00000
      6       1.8274      1.00000
      7       2.6356      1.00003
      8       3.4777     -0.02489
      9       4.4578     -0.00000
     10       5.6017     -0.00000
     11       6.1414     -0.00000
     12       6.4720     -0.00000
     13       7.1775     -0.00000
     14       8.2143     -0.00000
     15       8.6006     -0.00000
     16       8.9855      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6037      1.00000
      2      -5.5998      1.00000
      3      -4.2078      1.00000
      4      -2.2715      1.00000
      5       0.1817      1.00000
      6       1.8274      1.00000
      7       2.6356      1.00003
      8       3.4777     -0.02488
      9       4.4578     -0.00000
     10       5.6017     -0.00000
     11       6.1414     -0.00000
     12       6.4720     -0.00000
     13       7.1775     -0.00000
     14       8.2142     -0.00000
     15       8.6026     -0.00000
     16       8.9855      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6037      1.00000
      2      -5.5998      1.00000
      3      -4.2078      1.00000
      4      -2.2715      1.00000
      5       0.1817      1.00000
      6       1.8274      1.00000
      7       2.6356      1.00003
      8       3.4777     -0.02488
      9       4.4578     -0.00000
     10       5.6017     -0.00000
     11       6.1414     -0.00000
     12       6.4720     -0.00000
     13       7.1775     -0.00000
     14       8.2141     -0.00000
     15       8.6119     -0.00000
     16       8.9855      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6037      1.00000
      2      -5.5998      1.00000
      3      -4.2078      1.00000
      4      -2.2715      1.00000
      5       0.1817      1.00000
      6       1.8274      1.00000
      7       2.6356      1.00003
      8       3.4777     -0.02489
      9       4.4578     -0.00000
     10       5.6017     -0.00000
     11       6.1414     -0.00000
     12       6.4720     -0.00000
     13       7.1775     -0.00000
     14       8.2141     -0.00000
     15       8.6010     -0.00000
     16       8.9856      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6037      1.00000
      2      -5.5998      1.00000
      3      -4.2078      1.00000
      4      -2.2715      1.00000
      5       0.1817      1.00000
      6       1.8274      1.00000
      7       2.6356      1.00003
      8       3.4777     -0.02488
      9       4.4578     -0.00000
     10       5.6017     -0.00000
     11       6.1414     -0.00000
     12       6.4720     -0.00000
     13       7.1775     -0.00000
     14       8.2141     -0.00000
     15       8.6004     -0.00000
     16       8.9856      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6037      1.00000
      2      -5.5998      1.00000
      3      -4.2078      1.00000
      4      -2.2715      1.00000
      5       0.1817      1.00000
      6       1.8274      1.00000
      7       2.6356      1.00003
      8       3.4777     -0.02488
      9       4.4578     -0.00000
     10       5.6017     -0.00000
     11       6.1414     -0.00000
     12       6.4720     -0.00000
     13       7.1775     -0.00000
     14       8.2143     -0.00000
     15       8.6022     -0.00000
     16       8.9855      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9360      1.00000
      2      -2.8991      1.00000
      3      -1.9344      1.00000
      4      -1.9074      1.00000
      5      -0.7980      1.00000
      6      -0.3773      1.00000
      7       1.1606      1.00000
      8       2.0131      1.00000
      9       3.9148     -0.00003
     10       4.0720     -0.00000
     11       5.3270     -0.00000
     12       6.2679     -0.00000
     13       6.5089     -0.00000
     14       7.0277     -0.00000
     15       7.9200     -0.00000
     16       9.1468      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9360      1.00000
      2      -2.8991      1.00000
      3      -1.9343      1.00000
      4      -1.9074      1.00000
      5      -0.7980      1.00000
      6      -0.3772      1.00000
      7       1.1606      1.00000
      8       2.0131      1.00000
      9       3.9148     -0.00003
     10       4.0720     -0.00000
     11       5.3270     -0.00000
     12       6.2679     -0.00000
     13       6.5089     -0.00000
     14       7.0277     -0.00000
     15       7.9200     -0.00000
     16       9.1468      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9360      1.00000
      2      -2.8991      1.00000
      3      -1.9343      1.00000
      4      -1.9074      1.00000
      5      -0.7980      1.00000
      6      -0.3773      1.00000
      7       1.1606      1.00000
      8       2.0131      1.00000
      9       3.9148     -0.00003
     10       4.0720     -0.00000
     11       5.3270     -0.00000
     12       6.2679     -0.00000
     13       6.5089     -0.00000
     14       7.0277     -0.00000
     15       7.9200     -0.00000
     16       9.1468      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5361      1.00000
      2      -2.5376      1.00000
      3      -1.1751      1.00000
      4       0.5719      1.00000
      5       0.7119      1.00000
      6       0.7365      1.00000
      7       1.5165      1.00000
      8       1.7301      1.00000
      9       2.8294      1.00338
     10       2.9600      1.02366
     11       4.3020     -0.00000
     12       4.9997     -0.00000
     13       5.6884     -0.00000
     14       5.9880     -0.00000
     15       7.6132     -0.00000
     16       7.6407     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5361      1.00000
      2      -2.5376      1.00000
      3      -1.1751      1.00000
      4       0.5719      1.00000
      5       0.7119      1.00000
      6       0.7365      1.00000
      7       1.5165      1.00000
      8       1.7301      1.00000
      9       2.8294      1.00338
     10       2.9600      1.02366
     11       4.3020     -0.00000
     12       4.9997     -0.00000
     13       5.6884     -0.00000
     14       5.9880     -0.00000
     15       7.6132     -0.00000
     16       7.6407     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5361      1.00000
      2      -2.5376      1.00000
      3      -1.1751      1.00000
      4       0.5719      1.00000
      5       0.7119      1.00000
      6       0.7365      1.00000
      7       1.5165      1.00000
      8       1.7301      1.00000
      9       2.8294      1.00338
     10       2.9600      1.02366
     11       4.3020     -0.00000
     12       4.9997     -0.00000
     13       5.6884     -0.00000
     14       5.9880     -0.00000
     15       7.6132     -0.00000
     16       7.6407     -0.00000
 Fermi energy:         3.2780217721

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9802      1.00000
      2     -10.0333      1.00000
      3      -8.6171      1.00000
      4      -6.7338      1.00000
      5      -4.2133      1.00000
      6      -1.5585      1.00000
      7       1.8249      1.00000
      8       4.7209     -0.00000
      9       5.3432     -0.00000
     10       7.9001     -0.00000
     11       8.0224     -0.00000
     12      11.8839      0.00000
     13      12.2157      0.00000
     14      15.9813      0.00000
     15      16.0011      0.00000
     16      16.0184      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3702      1.00000
      2      -9.4226      1.00000
      3      -8.0026      1.00000
      4      -6.1145      1.00000
      5      -3.5792      1.00000
      6      -0.9443      1.00000
      7       2.4450      1.00000
      8       5.2493     -0.00000
      9       5.8542     -0.00000
     10       8.3669     -0.00000
     11       8.4852     -0.00000
     12      10.5406      0.00000
     13      11.1290      0.00000
     14      12.2881      0.00000
     15      12.3792      0.00000
     16      12.8537      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3702      1.00000
      2      -9.4225      1.00000
      3      -8.0026      1.00000
      4      -6.1145      1.00000
      5      -3.5792      1.00000
      6      -0.9442      1.00000
      7       2.4450      1.00000
      8       5.2493     -0.00000
      9       5.8542     -0.00000
     10       8.3669     -0.00000
     11       8.4852     -0.00000
     12      10.5406      0.00000
     13      11.1290      0.00000
     14      12.2881      0.00000
     15      12.3792      0.00000
     16      12.8537      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3702      1.00000
      2      -9.4225      1.00000
      3      -8.0026      1.00000
      4      -6.1145      1.00000
      5      -3.5792      1.00000
      6      -0.9443      1.00000
      7       2.4450      1.00000
      8       5.2493     -0.00000
      9       5.8542     -0.00000
     10       8.3669     -0.00000
     11       8.4852     -0.00000
     12      10.5406      0.00000
     13      11.1290      0.00000
     14      12.2881      0.00000
     15      12.3792      0.00000
     16      12.8537      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5389      1.00000
      2      -7.5889      1.00000
      3      -6.1571      1.00000
      4      -4.2590      1.00000
      5      -1.6987      1.00000
      6       0.8594      1.00000
      7       3.7633     -0.00152
      8       4.6170     -0.00000
      9       5.4049     -0.00000
     10       6.5427     -0.00000
     11       7.0358     -0.00000
     12       7.4267     -0.00000
     13       8.3041     -0.00000
     14       9.8677      0.00000
     15      10.0963      0.00000
     16      10.4893      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5389      1.00000
      2      -7.5889      1.00000
      3      -6.1571      1.00000
      4      -4.2590      1.00000
      5      -1.6987      1.00000
      6       0.8594      1.00000
      7       3.7633     -0.00152
      8       4.6170     -0.00000
      9       5.4049     -0.00000
     10       6.5427     -0.00000
     11       7.0358     -0.00000
     12       7.4267     -0.00000
     13       8.3041     -0.00000
     14       9.8677      0.00000
     15      10.0963      0.00000
     16      10.4893      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5389      1.00000
      2      -7.5889      1.00000
      3      -6.1571      1.00000
      4      -4.2590      1.00000
      5      -1.6987      1.00000
      6       0.8594      1.00000
      7       3.7633     -0.00152
      8       4.6170     -0.00000
      9       5.4049     -0.00000
     10       6.5427     -0.00000
     11       7.0358     -0.00000
     12       7.4267     -0.00000
     13       8.3041     -0.00000
     14       9.8677      0.00000
     15      10.0963      0.00000
     16      10.4893      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4765      1.00000
      2      -4.5256      1.00000
      3      -3.0856      1.00000
      4      -1.2747      1.00000
      5      -1.1764      1.00000
      6      -0.2802      1.00000
      7       1.0707      1.00000
      8       1.9037      1.00000
      9       3.2585      0.57618
     10       4.0033     -0.00000
     11       5.6679     -0.00000
     12       7.0753     -0.00000
     13       7.9177     -0.00000
     14       9.4633      0.00000
     15       9.9273      0.00000
     16      10.2629      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4765      1.00000
      2      -4.5256      1.00000
      3      -3.0856      1.00000
      4      -1.2747      1.00000
      5      -1.1764      1.00000
      6      -0.2801      1.00000
      7       1.0707      1.00000
      8       1.9037      1.00000
      9       3.2585      0.57612
     10       4.0033     -0.00000
     11       5.6679     -0.00000
     12       7.0753     -0.00000
     13       7.9177     -0.00000
     14       9.4633      0.00000
     15       9.9273      0.00000
     16      10.2636      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4765      1.00000
      2      -4.5256      1.00000
      3      -3.0856      1.00000
      4      -1.2747      1.00000
      5      -1.1764      1.00000
      6      -0.2801      1.00000
      7       1.0707      1.00000
      8       1.9037      1.00000
      9       3.2585      0.57617
     10       4.0033     -0.00000
     11       5.6679     -0.00000
     12       7.0753     -0.00000
     13       7.9177     -0.00000
     14       9.4633      0.00000
     15       9.9273      0.00000
     16      10.3502      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1498      1.00000
      2      -8.2006      1.00000
      3      -6.7729      1.00000
      4      -4.8773      1.00000
      5      -2.3206      1.00000
      6       0.2695      1.00000
      7       3.5851     -0.02571
      8       6.1296     -0.00000
      9       6.8061     -0.00000
     10       7.7606     -0.00000
     11       7.8702     -0.00000
     12       8.4438     -0.00000
     13       8.6391     -0.00000
     14       9.5139      0.00000
     15       9.6714      0.00000
     16       9.7138      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1498      1.00000
      2      -8.2006      1.00000
      3      -6.7729      1.00000
      4      -4.8773      1.00000
      5      -2.3206      1.00000
      6       0.2695      1.00000
      7       3.5851     -0.02571
      8       6.1296     -0.00000
      9       6.8061     -0.00000
     10       7.7606     -0.00000
     11       7.8702     -0.00000
     12       8.4438     -0.00000
     13       8.6391     -0.00000
     14       9.5139      0.00000
     15       9.6713      0.00000
     16       9.7139      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1498      1.00000
      2      -8.2006      1.00000
      3      -6.7729      1.00000
      4      -4.8773      1.00000
      5      -2.3206      1.00000
      6       0.2695      1.00000
      7       3.5851     -0.02571
      8       6.1296     -0.00000
      9       6.8061     -0.00000
     10       7.7606     -0.00000
     11       7.8702     -0.00000
     12       8.4438     -0.00000
     13       8.6391     -0.00000
     14       9.5139      0.00000
     15       9.6716      0.00000
     16       9.7259      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7046      1.00000
      2      -5.7530      1.00000
      3      -4.3121      1.00000
      4      -2.4166      1.00000
      5       0.0869      1.00000
      6       1.7394      1.00000
      7       2.5187      1.00000
      8       3.1922      0.82094
      9       4.3438     -0.00000
     10       5.5156     -0.00000
     11       5.9955     -0.00000
     12       6.3432     -0.00000
     13       7.0522     -0.00000
     14       8.1376     -0.00000
     15       8.5023     -0.00000
     16       8.9534      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7046      1.00000
      2      -5.7530      1.00000
      3      -4.3121      1.00000
      4      -2.4166      1.00000
      5       0.0869      1.00000
      6       1.7394      1.00000
      7       2.5187      1.00000
      8       3.1923      0.82085
      9       4.3438     -0.00000
     10       5.5156     -0.00000
     11       5.9955     -0.00000
     12       6.3432     -0.00000
     13       7.0522     -0.00000
     14       8.1375     -0.00000
     15       8.5126     -0.00000
     16       8.9534      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7046      1.00000
      2      -5.7530      1.00000
      3      -4.3121      1.00000
      4      -2.4166      1.00000
      5       0.0869      1.00000
      6       1.7394      1.00000
      7       2.5187      1.00000
      8       3.1922      0.82089
      9       4.3438     -0.00000
     10       5.5156     -0.00000
     11       5.9955     -0.00000
     12       6.3432     -0.00000
     13       7.0522     -0.00000
     14       8.1375     -0.00000
     15       8.5070     -0.00000
     16       8.9534      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7046      1.00000
      2      -5.7530      1.00000
      3      -4.3121      1.00000
      4      -2.4166      1.00000
      5       0.0869      1.00000
      6       1.7394      1.00000
      7       2.5187      1.00000
      8       3.1922      0.82094
      9       4.3438     -0.00000
     10       5.5156     -0.00000
     11       5.9955     -0.00000
     12       6.3432     -0.00000
     13       7.0522     -0.00000
     14       8.1375     -0.00000
     15       8.5152     -0.00000
     16       8.9534      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7046      1.00000
      2      -5.7530      1.00000
      3      -4.3121      1.00000
      4      -2.4166      1.00000
      5       0.0869      1.00000
      6       1.7394      1.00000
      7       2.5187      1.00000
      8       3.1922      0.82089
      9       4.3438     -0.00000
     10       5.5156     -0.00000
     11       5.9955     -0.00000
     12       6.3432     -0.00000
     13       7.0522     -0.00000
     14       8.1375     -0.00000
     15       8.5016     -0.00000
     16       8.9534      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7046      1.00000
      2      -5.7530      1.00000
      3      -4.3121      1.00000
      4      -2.4166      1.00000
      5       0.0869      1.00000
      6       1.7394      1.00000
      7       2.5187      1.00000
      8       3.1923      0.82085
      9       4.3438     -0.00000
     10       5.5156     -0.00000
     11       5.9955     -0.00000
     12       6.3432     -0.00000
     13       7.0522     -0.00000
     14       8.1376     -0.00000
     15       8.5023     -0.00000
     16       8.9534      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0445      1.00000
      2      -3.0017      1.00000
      3      -2.0940      1.00000
      4      -2.0855      1.00000
      5      -0.9009      1.00000
      6      -0.4868      1.00000
      7       1.0616      1.00000
      8       1.7927      1.00000
      9       3.7997     -0.00069
     10       3.9688     -0.00001
     11       5.2377     -0.00000
     12       6.1492     -0.00000
     13       6.3245     -0.00000
     14       6.8245     -0.00000
     15       7.8337     -0.00000
     16       9.0534      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0445      1.00000
      2      -3.0017      1.00000
      3      -2.0940      1.00000
      4      -2.0855      1.00000
      5      -0.9009      1.00000
      6      -0.4868      1.00000
      7       1.0616      1.00000
      8       1.7927      1.00000
      9       3.7997     -0.00069
     10       3.9688     -0.00001
     11       5.2377     -0.00000
     12       6.1492     -0.00000
     13       6.3245     -0.00000
     14       6.8245     -0.00000
     15       7.8337     -0.00000
     16       9.0524      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0445      1.00000
      2      -3.0017      1.00000
      3      -2.0940      1.00000
      4      -2.0855      1.00000
      5      -0.9009      1.00000
      6      -0.4868      1.00000
      7       1.0616      1.00000
      8       1.7927      1.00000
      9       3.7997     -0.00069
     10       3.9688     -0.00001
     11       5.2377     -0.00000
     12       6.1492     -0.00000
     13       6.3245     -0.00000
     14       6.8245     -0.00000
     15       7.8337     -0.00000
     16       9.0528      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6381      1.00000
      2      -2.6959      1.00000
      3      -1.2774      1.00000
      4       0.4409      1.00000
      5       0.6183      1.00000
      6       0.6389      1.00000
      7       1.3968      1.00000
      8       1.5797      1.00000
      9       2.7426      1.00051
     10       2.8586      1.00588
     11       4.1388     -0.00000
     12       4.8714     -0.00000
     13       5.5223     -0.00000
     14       5.7988     -0.00000
     15       7.5005     -0.00000
     16       7.5431     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6381      1.00000
      2      -2.6959      1.00000
      3      -1.2774      1.00000
      4       0.4409      1.00000
      5       0.6183      1.00000
      6       0.6389      1.00000
      7       1.3968      1.00000
      8       1.5797      1.00000
      9       2.7426      1.00051
     10       2.8586      1.00588
     11       4.1388     -0.00000
     12       4.8714     -0.00000
     13       5.5223     -0.00000
     14       5.7988     -0.00000
     15       7.5005     -0.00000
     16       7.5431     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6381      1.00000
      2      -2.6959      1.00000
      3      -1.2774      1.00000
      4       0.4409      1.00000
      5       0.6183      1.00000
      6       0.6389      1.00000
      7       1.3968      1.00000
      8       1.5797      1.00000
      9       2.7426      1.00051
     10       2.8586      1.00588
     11       4.1388     -0.00000
     12       4.8714     -0.00000
     13       5.5223     -0.00000
     14       5.7988     -0.00000
     15       7.5005     -0.00000
     16       7.5431     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.061  13.760  -0.000  -0.003   0.000  -0.000  -0.008  -0.000
 13.760  23.483  -0.000  -0.005   0.000  -0.000  -0.014  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.465   0.000   0.000
 -0.003  -0.005   0.000   1.881   0.000   0.000   5.468   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.465
 -0.000  -0.000   5.465   0.000   0.000  15.754   0.000   0.000
 -0.008  -0.014   0.000   5.468   0.000   0.000  15.762   0.000
 -0.000  -0.000   0.000   0.000   5.465   0.000   0.000  15.754
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.763  23.487   0.000  -0.005   0.000   0.000  -0.016   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.003  -0.005   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.009  -0.016   0.000   5.469   0.000   0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
115.596 -61.744  -0.000   0.057   0.000   0.000  -0.046  -0.000
-61.744  32.980   0.000  -0.038  -0.000  -0.000   0.026   0.000
 -0.000   0.000   2.135  -0.000  -0.000  -0.331   0.000   0.000
  0.057  -0.038  -0.000   1.620  -0.000   0.000  -0.249   0.000
  0.000  -0.000  -0.000  -0.000   2.135   0.000   0.000  -0.331
  0.000  -0.000  -0.331   0.000   0.000   0.051  -0.000  -0.000
 -0.046   0.026   0.000  -0.249   0.000  -0.000   0.038  -0.000
 -0.000   0.000   0.000   0.000  -0.331  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -2.220   1.173   0.000   0.330  -0.000  -0.000  -0.047   0.000
  1.173  -0.619  -0.000  -0.175   0.000   0.000   0.025  -0.000
  0.000  -0.000  -0.029   0.000  -0.000   0.004  -0.000   0.000
  0.330  -0.175   0.000  -0.026   0.000  -0.000   0.004  -0.000
 -0.000   0.000  -0.000   0.000  -0.029   0.000  -0.000   0.004
 -0.000   0.000   0.004  -0.000   0.000  -0.001   0.000  -0.000
 -0.047   0.025  -0.000   0.004  -0.000   0.000  -0.001   0.000
  0.000  -0.000   0.000  -0.000   0.004  -0.000   0.000  -0.001


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.5848: real time     44.9397
    FORNL :  cpu time      0.3897: real time      0.3950
    FORCOR:  cpu time      1.9544: real time      1.9665
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.368E-05 -.294E-06 0.185E+03   0.435E-13 0.262E-13 -.183E+03   -.588E-05 0.315E-06 -.141E+01
   0.652E-05 -.162E-05 0.935E+02   0.409E-14 0.340E-14 -.938E+02   -.614E-05 0.176E-05 0.305E+00
   0.824E-05 -.116E-04 0.992E+00   -.158E-12 -.850E-13 -.975E+00   -.814E-05 0.115E-04 -.656E-01
   -.102E-04 -.208E-05 -.922E+02   0.155E-12 0.895E-13 0.927E+02   0.897E-05 0.339E-05 -.546E+00
   -.604E-06 -.538E-05 -.187E+03   -.541E-13 -.310E-13 0.185E+03   0.654E-06 0.526E-05 0.173E+01
 -----------------------------------------------------------------------------------------------
   0.907E-05 -.216E-04 -.203E-01   -.971E-14 0.313E-14 -.568E-13   -.105E-04 0.222E-04 0.195E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000000      0.229727
      0.00000      0.00000      2.35529         0.000002      0.000000     -0.058929
      1.42873      0.82488      4.66127         0.000001     -0.000001     -0.046821
      2.85746      1.64976      6.95362        -0.000001      0.000001     -0.047005
      0.00000      0.00000      9.25151         0.000000     -0.000001     -0.076971
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000001     -0.000828


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92679430 eV

  energy  without entropy=      -13.92638288  energy(sigma->0) =      -13.92665716
 
 d Force =-0.4626534E-03[-0.483E-03,-0.442E-03]  d Energy =-0.4486419E-03-0.140E-04
 d Force = 0.1255953E+01[ 0.126E+01, 0.126E+01]  d Ewald  = 0.1255953E+01-0.125E-07


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


    POTLOK:  cpu time      1.9648: real time      1.9773


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.666E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.8842
 eigenvalue spectrum of G is  3.8842  3.8842


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


    WAVPRE:  cpu time      0.0060: real time      0.0644
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0326: real time      0.0328
    POTLOK:  cpu time      1.9632: real time      1.9759
    EDDIAG:  cpu time     64.9250: real time     65.5238
    CHARGE:  cpu time      0.1275: real time      0.1293
 writing wavefunctions
     LOOP+:  cpu time    719.5949: real time    726.3160


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


    POTLOK:  cpu time      0.7244: real time      0.7312
    SETDIJ:  cpu time      1.2385: real time      1.2442
    TRIAL :  cpu time     65.0536: real time     65.6584
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1278: real time      0.1291
    --------------------------------------------
      LOOP:  cpu time     67.1493: real time     67.7688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9038195E-04  (-0.2260882E-04)
 number of electron      15.0000000 magnetization      -0.2733323
 augmentation part        0.0004467 magnetization       0.0001110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       427.96877248
  -Hartree energ DENC   =      -726.55968945
  -exchange      EXHF   =        33.50476204
  -V(xc)+E(xc)   XCENC  =       -83.48774603
  PAW double counting   =    100524.98262441  -100424.03334962
  entropy T*S    EENTRO =        -0.00029032
  eigenvalues    EBANDS =       -34.88334185
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92687929 eV

  energy without entropy =      -13.92658897  energy(sigma->0) =      -13.92678252
  exchange ACFDT corr.  =        -0.00512507  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7292
    SETDIJ:  cpu time      1.2383: real time      1.2441
    TRIAL :  cpu time     65.2271: real time     65.8218
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1277: real time      0.1291
    --------------------------------------------
      LOOP:  cpu time     67.3179: real time     67.9265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1382863E-04  (-0.1167687E-04)
 number of electron      15.0000000 magnetization      -0.2733749
 augmentation part        0.0004488 magnetization       0.0001116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       427.96877248
  -Hartree energ DENC   =      -726.50682359
  -exchange      EXHF   =        33.50474778
  -V(xc)+E(xc)   XCENC  =       -83.48776114
  PAW double counting   =    100525.75954591  -100424.81025701
  entropy T*S    EENTRO =        -0.00028538
  eigenvalues    EBANDS =       -34.93621147
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92689312 eV

  energy without entropy =      -13.92660774  energy(sigma->0) =      -13.92679799
  exchange ACFDT corr.  =        -0.00511901  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7293
    SETDIJ:  cpu time      1.2364: real time      1.2422
    TRIAL :  cpu time     65.4008: real time     66.0079
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.8980: real time     65.4856
    CHARGE:  cpu time      0.1272: real time      0.1286
    --------------------------------------------
      LOOP:  cpu time    132.3873: real time    133.5958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8699149E-05  (-0.7956981E-05)
 number of electron      15.0000000 magnetization      -0.2734185
 augmentation part        0.0004507 magnetization       0.0001121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       427.96877248
  -Hartree energ DENC   =      -726.48642290
  -exchange      EXHF   =        33.50502165
  -V(xc)+E(xc)   XCENC  =       -83.48773738
  PAW double counting   =    100527.49098610  -100426.54168491
  entropy T*S    EENTRO =        -0.00028022
  eigenvalues    EBANDS =       -34.95675620
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92690182 eV

  energy without entropy =      -13.92662160  energy(sigma->0) =      -13.92680841
  exchange ACFDT corr.  =        -0.00511308  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8051


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7824       2 -69.6941       3 -69.7852       4 -69.6873       5 -69.7637
 
 
 
 E-fermi :   3.2762     XC(G=0):  -5.0967     alpha+bet : -8.9779

 Fermi energy:         3.2762385507

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8902      1.00000
      2      -9.9014      1.00000
      3      -8.5244      1.00000
      4      -6.6081      1.00000
      5      -4.1164      1.00000
      6      -1.3913      1.00000
      7       1.9058      1.00000
      8       4.7872     -0.00000
      9       5.3688     -0.00000
     10       7.9381     -0.00000
     11       8.0726     -0.00000
     12      11.9339      0.00000
     13      12.2562      0.00000
     14      16.0363      0.00000
     15      16.0566      0.00000
     16      16.0974      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2789      1.00000
      2      -9.2880      1.00000
      3      -7.9078      1.00000
      4      -5.9849      1.00000
      5      -3.4790      1.00000
      6      -0.7697      1.00000
      7       2.5285      1.00000
      8       5.3187     -0.00000
      9       5.8796     -0.00000
     10       8.4079     -0.00000
     11       8.5313     -0.00000
     12      10.6168      0.00000
     13      11.2473      0.00000
     14      12.3585      0.00000
     15      12.4370      0.00000
     16      12.9064      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2789      1.00000
      2      -9.2880      1.00000
      3      -7.9078      1.00000
      4      -5.9849      1.00000
      5      -3.4790      1.00000
      6      -0.7697      1.00000
      7       2.5285      1.00000
      8       5.3187     -0.00000
      9       5.8796     -0.00000
     10       8.4079     -0.00000
     11       8.5313     -0.00000
     12      10.6167      0.00000
     13      11.2473      0.00000
     14      12.3585      0.00000
     15      12.4370      0.00000
     16      12.9064      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2789      1.00000
      2      -9.2880      1.00000
      3      -7.9078      1.00000
      4      -5.9849      1.00000
      5      -3.4790      1.00000
      6      -0.7697      1.00000
      7       2.5285      1.00000
      8       5.3187     -0.00000
      9       5.8796     -0.00000
     10       8.4079     -0.00000
     11       8.5313     -0.00000
     12      10.6167      0.00000
     13      11.2473      0.00000
     14      12.3585      0.00000
     15      12.4370      0.00000
     16      12.9064      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4439      1.00000
      2      -7.4455      1.00000
      3      -6.0571      1.00000
      4      -4.1189      1.00000
      5      -1.5951      1.00000
      6       1.0344      1.00000
      7       3.8403     -0.00023
      8       4.7666     -0.00000
      9       5.5694     -0.00000
     10       6.6343     -0.00000
     11       7.1185     -0.00000
     12       7.4643     -0.00000
     13       8.4370     -0.00000
     14       9.9108      0.00000
     15      10.1687      0.00000
     16      10.5535      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4439      1.00000
      2      -7.4455      1.00000
      3      -6.0571      1.00000
      4      -4.1189      1.00000
      5      -1.5951      1.00000
      6       1.0344      1.00000
      7       3.8403     -0.00023
      8       4.7666     -0.00000
      9       5.5694     -0.00000
     10       6.6343     -0.00000
     11       7.1185     -0.00000
     12       7.4643     -0.00000
     13       8.4370     -0.00000
     14       9.9108      0.00000
     15      10.1687      0.00000
     16      10.5535      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4439      1.00000
      2      -7.4455      1.00000
      3      -6.0571      1.00000
      4      -4.1189      1.00000
      5      -1.5951      1.00000
      6       1.0344      1.00000
      7       3.8403     -0.00023
      8       4.7666     -0.00000
      9       5.5694     -0.00000
     10       6.6343     -0.00000
     11       7.1185     -0.00000
     12       7.4643     -0.00000
     13       8.4370     -0.00000
     14       9.9108      0.00000
     15      10.1687      0.00000
     16      10.5535      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3744      1.00000
      2      -4.3642      1.00000
      3      -2.9781      1.00000
      4      -1.1351      1.00000
      5      -1.0639      1.00000
      6      -0.1215      1.00000
      7       1.1559      1.00000
      8       2.0847      1.00000
      9       3.4427      0.00015
     10       4.2011     -0.00000
     11       5.7802     -0.00000
     12       7.1649     -0.00000
     13       8.0622     -0.00000
     14       9.5306      0.00000
     15       9.9569      0.00000
     16      10.5380      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3744      1.00000
      2      -4.3642      1.00000
      3      -2.9781      1.00000
      4      -1.1351      1.00000
      5      -1.0639      1.00000
      6      -0.1215      1.00000
      7       1.1559      1.00000
      8       2.0847      1.00000
      9       3.4427      0.00015
     10       4.2011     -0.00000
     11       5.7802     -0.00000
     12       7.1649     -0.00000
     13       8.0622     -0.00000
     14       9.5306      0.00000
     15       9.9569      0.00000
     16      10.5093      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3744      1.00000
      2      -4.3642      1.00000
      3      -2.9781      1.00000
      4      -1.1351      1.00000
      5      -1.0639      1.00000
      6      -0.1215      1.00000
      7       1.1559      1.00000
      8       2.0847      1.00000
      9       3.4427      0.00015
     10       4.2011     -0.00000
     11       5.7802     -0.00000
     12       7.1649     -0.00000
     13       8.0622     -0.00000
     14       9.5306      0.00000
     15       9.9570      0.00000
     16      10.4765      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0562      1.00000
      2      -8.0606      1.00000
      3      -6.6748      1.00000
      4      -4.7410      1.00000
      5      -2.2163      1.00000
      6       0.4524      1.00000
      7       3.6723     -0.00839
      8       6.2137     -0.00000
      9       6.8275     -0.00000
     10       7.8387     -0.00000
     11       7.9429     -0.00000
     12       8.5947     -0.00000
     13       8.7854      0.00000
     14       9.5644      0.00000
     15       9.7518      0.00000
     16       9.7905      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0562      1.00000
      2      -8.0606      1.00000
      3      -6.6748      1.00000
      4      -4.7410      1.00000
      5      -2.2163      1.00000
      6       0.4524      1.00000
      7       3.6723     -0.00839
      8       6.2137     -0.00000
      9       6.8275     -0.00000
     10       7.8387     -0.00000
     11       7.9429     -0.00000
     12       8.5947     -0.00000
     13       8.7854      0.00000
     14       9.5644      0.00000
     15       9.7518      0.00000
     16       9.7847      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0562      1.00000
      2      -8.0606      1.00000
      3      -6.6748      1.00000
      4      -4.7410      1.00000
      5      -2.2163      1.00000
      6       0.4524      1.00000
      7       3.6723     -0.00839
      8       6.2137     -0.00000
      9       6.8275     -0.00000
     10       7.8387     -0.00000
     11       7.9429     -0.00000
     12       8.5947     -0.00000
     13       8.7854      0.00000
     14       9.5644      0.00000
     15       9.7517      0.00000
     16       9.7892      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6066      1.00000
      2      -5.6018      1.00000
      3      -4.2096      1.00000
      4      -2.2731      1.00000
      5       0.1812      1.00000
      6       1.8247      1.00000
      7       2.6340      1.00003
      8       3.4769     -0.02602
      9       4.4560     -0.00000
     10       5.6001     -0.00000
     11       6.1396     -0.00000
     12       6.4712     -0.00000
     13       7.1760     -0.00000
     14       8.2130     -0.00000
     15       8.6009     -0.00000
     16       8.9880      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6066      1.00000
      2      -5.6018      1.00000
      3      -4.2096      1.00000
      4      -2.2731      1.00000
      5       0.1812      1.00000
      6       1.8247      1.00000
      7       2.6340      1.00003
      8       3.4769     -0.02602
      9       4.4560     -0.00000
     10       5.6001     -0.00000
     11       6.1396     -0.00000
     12       6.4712     -0.00000
     13       7.1760     -0.00000
     14       8.2129     -0.00000
     15       8.6029     -0.00000
     16       8.9880      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6066      1.00000
      2      -5.6018      1.00000
      3      -4.2096      1.00000
      4      -2.2731      1.00000
      5       0.1812      1.00000
      6       1.8247      1.00000
      7       2.6340      1.00003
      8       3.4769     -0.02602
      9       4.4560     -0.00000
     10       5.6001     -0.00000
     11       6.1396     -0.00000
     12       6.4712     -0.00000
     13       7.1760     -0.00000
     14       8.2128     -0.00000
     15       8.6115     -0.00000
     16       8.9880      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6066      1.00000
      2      -5.6018      1.00000
      3      -4.2096      1.00000
      4      -2.2731      1.00000
      5       0.1812      1.00000
      6       1.8247      1.00000
      7       2.6340      1.00003
      8       3.4769     -0.02602
      9       4.4560     -0.00000
     10       5.6001     -0.00000
     11       6.1396     -0.00000
     12       6.4712     -0.00000
     13       7.1760     -0.00000
     14       8.2128     -0.00000
     15       8.6013     -0.00000
     16       8.9880      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6066      1.00000
      2      -5.6018      1.00000
      3      -4.2096      1.00000
      4      -2.2731      1.00000
      5       0.1812      1.00000
      6       1.8247      1.00000
      7       2.6340      1.00003
      8       3.4769     -0.02602
      9       4.4560     -0.00000
     10       5.6001     -0.00000
     11       6.1396     -0.00000
     12       6.4712     -0.00000
     13       7.1760     -0.00000
     14       8.2128     -0.00000
     15       8.6008     -0.00000
     16       8.9880      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6066      1.00000
      2      -5.6018      1.00000
      3      -4.2096      1.00000
      4      -2.2731      1.00000
      5       0.1812      1.00000
      6       1.8247      1.00000
      7       2.6340      1.00003
      8       3.4769     -0.02602
      9       4.4560     -0.00000
     10       5.6001     -0.00000
     11       6.1396     -0.00000
     12       6.4712     -0.00000
     13       7.1760     -0.00000
     14       8.2130     -0.00000
     15       8.6025     -0.00000
     16       8.9880      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9389      1.00000
      2      -2.9022      1.00000
      3      -1.9362      1.00000
      4      -1.9096      1.00000
      5      -0.7999      1.00000
      6      -0.3790      1.00000
      7       1.1588      1.00000
      8       2.0119      1.00000
      9       3.9145     -0.00003
     10       4.0711     -0.00000
     11       5.3245     -0.00000
     12       6.2668     -0.00000
     13       6.5085     -0.00000
     14       7.0268     -0.00000
     15       7.9182     -0.00000
     16       9.1471      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9389      1.00000
      2      -2.9022      1.00000
      3      -1.9362      1.00000
      4      -1.9096      1.00000
      5      -0.7999      1.00000
      6      -0.3790      1.00000
      7       1.1588      1.00000
      8       2.0119      1.00000
      9       3.9145     -0.00003
     10       4.0711     -0.00000
     11       5.3245     -0.00000
     12       6.2668     -0.00000
     13       6.5085     -0.00000
     14       7.0268     -0.00000
     15       7.9182     -0.00000
     16       9.1471      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9389      1.00000
      2      -2.9022      1.00000
      3      -1.9362      1.00000
      4      -1.9096      1.00000
      5      -0.7999      1.00000
      6      -0.3790      1.00000
      7       1.1588      1.00000
      8       2.0119      1.00000
      9       3.9145     -0.00003
     10       4.0711     -0.00000
     11       5.3245     -0.00000
     12       6.2668     -0.00000
     13       6.5085     -0.00000
     14       7.0268     -0.00000
     15       7.9182     -0.00000
     16       9.1471      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5391      1.00000
      2      -2.5397      1.00000
      3      -1.1769      1.00000
      4       0.5702      1.00000
      5       0.7092      1.00000
      6       0.7331      1.00000
      7       1.5145      1.00000
      8       1.7279      1.00000
      9       2.8287      1.00349
     10       2.9576      1.02388
     11       4.3015     -0.00000
     12       4.9982     -0.00000
     13       5.6870     -0.00000
     14       5.9877     -0.00000
     15       7.6131     -0.00000
     16       7.6404     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5391      1.00000
      2      -2.5397      1.00000
      3      -1.1769      1.00000
      4       0.5702      1.00000
      5       0.7092      1.00000
      6       0.7331      1.00000
      7       1.5145      1.00000
      8       1.7279      1.00000
      9       2.8287      1.00349
     10       2.9576      1.02388
     11       4.3015     -0.00000
     12       4.9982     -0.00000
     13       5.6870     -0.00000
     14       5.9877     -0.00000
     15       7.6131     -0.00000
     16       7.6404     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5391      1.00000
      2      -2.5397      1.00000
      3      -1.1769      1.00000
      4       0.5702      1.00000
      5       0.7092      1.00000
      6       0.7331      1.00000
      7       1.5145      1.00000
      8       1.7279      1.00000
      9       2.8287      1.00349
     10       2.9576      1.02388
     11       4.3015     -0.00000
     12       4.9982     -0.00000
     13       5.6870     -0.00000
     14       5.9877     -0.00000
     15       7.6131     -0.00000
     16       7.6404     -0.00000
 Fermi energy:         3.2762385507

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9833      1.00000
      2     -10.0359      1.00000
      3      -8.6191      1.00000
      4      -6.7357      1.00000
      5      -4.2139      1.00000
      6      -1.5599      1.00000
      7       1.8246      1.00000
      8       4.7215     -0.00000
      9       5.3456     -0.00000
     10       7.9012     -0.00000
     11       8.0233     -0.00000
     12      11.8844      0.00000
     13      12.2165      0.00000
     14      15.9784      0.00000
     15      15.9968      0.00000
     16      16.0135      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3733      1.00000
      2      -9.4252      1.00000
      3      -8.0045      1.00000
      4      -6.1164      1.00000
      5      -3.5798      1.00000
      6      -0.9457      1.00000
      7       2.4447      1.00000
      8       5.2499     -0.00000
      9       5.8566     -0.00000
     10       8.3679     -0.00000
     11       8.4861     -0.00000
     12      10.5379      0.00000
     13      11.1266      0.00000
     14      12.2865      0.00000
     15      12.3794      0.00000
     16      12.8538      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3733      1.00000
      2      -9.4252      1.00000
      3      -8.0045      1.00000
      4      -6.1164      1.00000
      5      -3.5798      1.00000
      6      -0.9457      1.00000
      7       2.4447      1.00000
      8       5.2499     -0.00000
      9       5.8566     -0.00000
     10       8.3679     -0.00000
     11       8.4861     -0.00000
     12      10.5379      0.00000
     13      11.1266      0.00000
     14      12.2865      0.00000
     15      12.3794      0.00000
     16      12.8538      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3733      1.00000
      2      -9.4252      1.00000
      3      -8.0045      1.00000
      4      -6.1164      1.00000
      5      -3.5798      1.00000
      6      -0.9457      1.00000
      7       2.4447      1.00000
      8       5.2499     -0.00000
      9       5.8566     -0.00000
     10       8.3679     -0.00000
     11       8.4861     -0.00000
     12      10.5379      0.00000
     13      11.1266      0.00000
     14      12.2866      0.00000
     15      12.3794      0.00000
     16      12.8538      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5420      1.00000
      2      -7.5915      1.00000
      3      -6.1591      1.00000
      4      -4.2609      1.00000
      5      -1.6994      1.00000
      6       0.8580      1.00000
      7       3.7616     -0.00151
      8       4.6152     -0.00000
      9       5.4027     -0.00000
     10       6.5411     -0.00000
     11       7.0360     -0.00000
     12       7.4289     -0.00000
     13       8.3023     -0.00000
     14       9.8686      0.00000
     15      10.0969      0.00000
     16      10.4889      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5420      1.00000
      2      -7.5915      1.00000
      3      -6.1591      1.00000
      4      -4.2609      1.00000
      5      -1.6994      1.00000
      6       0.8580      1.00000
      7       3.7616     -0.00151
      8       4.6152     -0.00000
      9       5.4027     -0.00000
     10       6.5411     -0.00000
     11       7.0360     -0.00000
     12       7.4289     -0.00000
     13       8.3023     -0.00000
     14       9.8686      0.00000
     15      10.0969      0.00000
     16      10.4889      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5420      1.00000
      2      -7.5915      1.00000
      3      -6.1591      1.00000
      4      -4.2609      1.00000
      5      -1.6994      1.00000
      6       0.8580      1.00000
      7       3.7616     -0.00151
      8       4.6152     -0.00000
      9       5.4027     -0.00000
     10       6.5411     -0.00000
     11       7.0360     -0.00000
     12       7.4289     -0.00000
     13       8.3023     -0.00000
     14       9.8686      0.00000
     15      10.0969      0.00000
     16      10.4889      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4796      1.00000
      2      -4.5282      1.00000
      3      -3.0876      1.00000
      4      -1.2765      1.00000
      5      -1.1797      1.00000
      6      -0.2826      1.00000
      7       1.0694      1.00000
      8       1.9025      1.00000
      9       3.2566      0.57392
     10       4.0019     -0.00000
     11       5.6673     -0.00000
     12       7.0751     -0.00000
     13       7.9166     -0.00000
     14       9.4637      0.00000
     15       9.9296      0.00000
     16      10.2599      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4796      1.00000
      2      -4.5282      1.00000
      3      -3.0876      1.00000
      4      -1.2765      1.00000
      5      -1.1797      1.00000
      6      -0.2826      1.00000
      7       1.0694      1.00000
      8       1.9025      1.00000
      9       3.2567      0.57388
     10       4.0019     -0.00000
     11       5.6673     -0.00000
     12       7.0751     -0.00000
     13       7.9166     -0.00000
     14       9.4637      0.00000
     15       9.9295      0.00000
     16      10.2606      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4796      1.00000
      2      -4.5282      1.00000
      3      -3.0876      1.00000
      4      -1.2765      1.00000
      5      -1.1797      1.00000
      6      -0.2826      1.00000
      7       1.0694      1.00000
      8       1.9025      1.00000
      9       3.2566      0.57391
     10       4.0019     -0.00000
     11       5.6673     -0.00000
     12       7.0751     -0.00000
     13       7.9166     -0.00000
     14       9.4637      0.00000
     15       9.9295      0.00000
     16      10.3462      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1529      1.00000
      2      -8.2032      1.00000
      3      -6.7749      1.00000
      4      -4.8792      1.00000
      5      -2.3212      1.00000
      6       0.2680      1.00000
      7       3.5848     -0.02542
      8       6.1296     -0.00000
      9       6.8080     -0.00000
     10       7.7586     -0.00000
     11       7.8679     -0.00000
     12       8.4410     -0.00000
     13       8.6369     -0.00000
     14       9.5133      0.00000
     15       9.6708      0.00000
     16       9.7136      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1529      1.00000
      2      -8.2032      1.00000
      3      -6.7749      1.00000
      4      -4.8792      1.00000
      5      -2.3212      1.00000
      6       0.2680      1.00000
      7       3.5848     -0.02542
      8       6.1296     -0.00000
      9       6.8080     -0.00000
     10       7.7586     -0.00000
     11       7.8679     -0.00000
     12       8.4410     -0.00000
     13       8.6369     -0.00000
     14       9.5133      0.00000
     15       9.6708      0.00000
     16       9.7137      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1529      1.00000
      2      -8.2032      1.00000
      3      -6.7749      1.00000
      4      -4.8792      1.00000
      5      -2.3212      1.00000
      6       0.2680      1.00000
      7       3.5848     -0.02542
      8       6.1296     -0.00000
      9       6.8080     -0.00000
     10       7.7586     -0.00000
     11       7.8679     -0.00000
     12       8.4410     -0.00000
     13       8.6369     -0.00000
     14       9.5133      0.00000
     15       9.6710      0.00000
     16       9.7253      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7077      1.00000
      2      -5.7556      1.00000
      3      -4.3140      1.00000
      4      -2.4185      1.00000
      5       0.0862      1.00000
      6       1.7366      1.00000
      7       2.5168      1.00000
      8       3.1898      0.82356
      9       4.3419     -0.00000
     10       5.5138     -0.00000
     11       5.9933     -0.00000
     12       6.3418     -0.00000
     13       7.0503     -0.00000
     14       8.1362     -0.00000
     15       8.5019     -0.00000
     16       8.9558      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7077      1.00000
      2      -5.7556      1.00000
      3      -4.3140      1.00000
      4      -2.4185      1.00000
      5       0.0862      1.00000
      6       1.7366      1.00000
      7       2.5168      1.00000
      8       3.1898      0.82349
      9       4.3419     -0.00000
     10       5.5138     -0.00000
     11       5.9933     -0.00000
     12       6.3418     -0.00000
     13       7.0503     -0.00000
     14       8.1361     -0.00000
     15       8.5115     -0.00000
     16       8.9558      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7077      1.00000
      2      -5.7556      1.00000
      3      -4.3140      1.00000
      4      -2.4185      1.00000
      5       0.0862      1.00000
      6       1.7366      1.00000
      7       2.5168      1.00000
      8       3.1898      0.82352
      9       4.3419     -0.00000
     10       5.5138     -0.00000
     11       5.9933     -0.00000
     12       6.3418     -0.00000
     13       7.0503     -0.00000
     14       8.1361     -0.00000
     15       8.5064     -0.00000
     16       8.9558      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7077      1.00000
      2      -5.7556      1.00000
      3      -4.3140      1.00000
      4      -2.4185      1.00000
      5       0.0862      1.00000
      6       1.7366      1.00000
      7       2.5168      1.00000
      8       3.1898      0.82356
      9       4.3419     -0.00000
     10       5.5138     -0.00000
     11       5.9933     -0.00000
     12       6.3418     -0.00000
     13       7.0503     -0.00000
     14       8.1361     -0.00000
     15       8.5141     -0.00000
     16       8.9558      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7077      1.00000
      2      -5.7556      1.00000
      3      -4.3140      1.00000
      4      -2.4185      1.00000
      5       0.0862      1.00000
      6       1.7366      1.00000
      7       2.5168      1.00000
      8       3.1898      0.82352
      9       4.3419     -0.00000
     10       5.5138     -0.00000
     11       5.9933     -0.00000
     12       6.3418     -0.00000
     13       7.0503     -0.00000
     14       8.1361     -0.00000
     15       8.5013     -0.00000
     16       8.9558      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7077      1.00000
      2      -5.7556      1.00000
      3      -4.3140      1.00000
      4      -2.4185      1.00000
      5       0.0862      1.00000
      6       1.7366      1.00000
      7       2.5168      1.00000
      8       3.1898      0.82349
      9       4.3419     -0.00000
     10       5.5138     -0.00000
     11       5.9933     -0.00000
     12       6.3418     -0.00000
     13       7.0503     -0.00000
     14       8.1362     -0.00000
     15       8.5019     -0.00000
     16       8.9558      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0477      1.00000
      2      -3.0049      1.00000
      3      -2.0964      1.00000
      4      -2.0884      1.00000
      5      -0.9030      1.00000
      6      -0.4886      1.00000
      7       1.0600      1.00000
      8       1.7907      1.00000
      9       3.7992     -0.00067
     10       3.9677     -0.00001
     11       5.2351     -0.00000
     12       6.1475     -0.00000
     13       6.3231     -0.00000
     14       6.8226     -0.00000
     15       7.8318     -0.00000
     16       9.0531      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0477      1.00000
      2      -3.0049      1.00000
      3      -2.0964      1.00000
      4      -2.0884      1.00000
      5      -0.9030      1.00000
      6      -0.4886      1.00000
      7       1.0600      1.00000
      8       1.7907      1.00000
      9       3.7992     -0.00067
     10       3.9677     -0.00001
     11       5.2351     -0.00000
     12       6.1475     -0.00000
     13       6.3231     -0.00000
     14       6.8226     -0.00000
     15       7.8318     -0.00000
     16       9.0522      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0477      1.00000
      2      -3.0049      1.00000
      3      -2.0964      1.00000
      4      -2.0884      1.00000
      5      -0.9030      1.00000
      6      -0.4886      1.00000
      7       1.0600      1.00000
      8       1.7907      1.00000
      9       3.7992     -0.00067
     10       3.9677     -0.00001
     11       5.2351     -0.00000
     12       6.1475     -0.00000
     13       6.3231     -0.00000
     14       6.8226     -0.00000
     15       7.8318     -0.00000
     16       9.0526      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6412      1.00000
      2      -2.6986      1.00000
      3      -1.2794      1.00000
      4       0.4389      1.00000
      5       0.6153      1.00000
      6       0.6355      1.00000
      7       1.3945      1.00000
      8       1.5771      1.00000
      9       2.7418      1.00053
     10       2.8561      1.00592
     11       4.1376     -0.00000
     12       4.8696     -0.00000
     13       5.5203     -0.00000
     14       5.7975     -0.00000
     15       7.4999     -0.00000
     16       7.5424     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6412      1.00000
      2      -2.6986      1.00000
      3      -1.2794      1.00000
      4       0.4389      1.00000
      5       0.6153      1.00000
      6       0.6355      1.00000
      7       1.3945      1.00000
      8       1.5771      1.00000
      9       2.7418      1.00053
     10       2.8561      1.00592
     11       4.1376     -0.00000
     12       4.8696     -0.00000
     13       5.5203     -0.00000
     14       5.7976     -0.00000
     15       7.4999     -0.00000
     16       7.5424     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6412      1.00000
      2      -2.6986      1.00000
      3      -1.2794      1.00000
      4       0.4389      1.00000
      5       0.6153      1.00000
      6       0.6355      1.00000
      7       1.3945      1.00000
      8       1.5771      1.00000
      9       2.7418      1.00053
     10       2.8561      1.00592
     11       4.1376     -0.00000
     12       4.8696     -0.00000
     13       5.5203     -0.00000
     14       5.7975     -0.00000
     15       7.4999     -0.00000
     16       7.5424     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.061  13.761   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.761  23.484   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880   0.000   0.000   5.465  -0.000   0.000
 -0.003  -0.005   0.000   1.881   0.000  -0.000   5.468   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.465
  0.000   0.000   5.465  -0.000   0.000  15.754  -0.000   0.000
 -0.008  -0.014  -0.000   5.468   0.000  -0.000  15.762   0.000
  0.000   0.000   0.000   0.000   5.465   0.000   0.000  15.754
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.763  23.488   0.000  -0.005   0.000   0.000  -0.016   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000   0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.009  -0.016  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.594 -61.742  -0.000   0.057   0.000   0.000  -0.046  -0.000
-61.742  32.979   0.000  -0.038  -0.000  -0.000   0.026   0.000
 -0.000   0.000   2.135   0.000  -0.000  -0.331  -0.000   0.000
  0.057  -0.038   0.000   1.620  -0.000   0.000  -0.249   0.000
  0.000  -0.000  -0.000  -0.000   2.135   0.000  -0.000  -0.331
  0.000  -0.000  -0.331   0.000   0.000   0.051   0.000  -0.000
 -0.046   0.026  -0.000  -0.249  -0.000   0.000   0.038  -0.000
 -0.000   0.000   0.000   0.000  -0.331  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -2.231   1.178   0.000   0.333  -0.000  -0.000  -0.047   0.000
  1.178  -0.622  -0.000  -0.176   0.000   0.000   0.025  -0.000
  0.000  -0.000  -0.028  -0.000  -0.000   0.004   0.000   0.000
  0.333  -0.176  -0.000  -0.026   0.000  -0.000   0.004  -0.000
 -0.000   0.000  -0.000   0.000  -0.028   0.000  -0.000   0.004
 -0.000   0.000   0.004  -0.000   0.000  -0.001   0.000  -0.000
 -0.047   0.025   0.000   0.004  -0.000   0.000  -0.001   0.000
  0.000  -0.000   0.000  -0.000   0.004  -0.000   0.000  -0.001


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.4825: real time     44.8281
    FORNL :  cpu time      0.3903: real time      0.3957
    FORCOR:  cpu time      1.9540: real time      1.9661
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.132E-05 -.150E-05 0.185E+03   0.386E-13 0.249E-13 -.183E+03   -.291E-05 0.184E-05 -.140E+01
   0.247E-05 -.770E-06 0.935E+02   0.818E-14 0.459E-14 -.939E+02   -.214E-05 0.947E-06 0.302E+00
   -.363E-05 -.388E-06 0.995E+00   -.158E-12 -.814E-13 -.983E+00   0.394E-05 0.489E-06 -.624E-01
   -.891E-05 0.201E-05 -.923E+02   0.152E-12 0.878E-13 0.928E+02   0.831E-05 -.227E-05 -.532E+00
   -.496E-05 -.475E-06 -.187E+03   -.508E-13 -.327E-13 0.185E+03   0.570E-05 0.122E-06 0.175E+01
 -----------------------------------------------------------------------------------------------
   -.135E-04 -.682E-06 -.442E-01   -.971E-14 0.313E-14 -.568E-13   0.129E-04 0.113E-05 0.501E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002      0.000000      0.227452
      0.00000      0.00000      2.35541         0.000000      0.000000     -0.069012
      1.42873      0.82488      4.66108         0.000001      0.000000     -0.049943
      2.85746      1.64976      6.95293        -0.000000      0.000000     -0.043148
      0.00000      0.00000      9.25058         0.000001     -0.000000     -0.065349
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.008016


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92690182 eV

  energy  without entropy=      -13.92662160  energy(sigma->0) =      -13.92680841
 
 d Force = 0.9863935E-04[ 0.916E-04, 0.106E-03]  d Energy = 0.1075163E-03-0.888E-05
 d Force =-0.2464854E+00[-0.247E+00,-0.246E+00]  d Ewald  =-0.2464854E+00 0.799E-10


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


    POTLOK:  cpu time      1.9668: real time      1.9795


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.646E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1595
 eigenvalue spectrum of G is  0.9113  1.4078


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


    WAVPRE:  cpu time      0.0061: real time      0.1271
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0326: real time      0.0327
    POTLOK:  cpu time      1.9636: real time      1.9765
    EDDIAG:  cpu time     64.5109: real time     65.0906
    CHARGE:  cpu time      0.1265: real time      0.1279
 writing wavefunctions
     LOOP+:  cpu time    382.6106: real time    386.5767


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


    POTLOK:  cpu time      0.7240: real time      0.7306
    SETDIJ:  cpu time      1.2342: real time      1.2398
    TRIAL :  cpu time     65.1520: real time     65.7550
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1280: real time      0.1294
    --------------------------------------------
      LOOP:  cpu time     67.2433: real time     67.8606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1743966E-03  (-0.1061233E-02)
 number of electron      15.0000000 magnetization      -0.2739895
 augmentation part        0.0004502 magnetization       0.0000988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.76447915
  -Hartree energ DENC   =      -727.12116469
  -exchange      EXHF   =        33.50844127
  -V(xc)+E(xc)   XCENC  =       -83.48656961
  PAW double counting   =    100518.50215493  -100417.55322416
  entropy T*S    EENTRO =        -0.00021547
  eigenvalues    EBANDS =       -35.12201863
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92671872 eV

  energy without entropy =      -13.92650325  energy(sigma->0) =      -13.92664690
  exchange ACFDT corr.  =        -0.00497316  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2367: real time      1.2423
    TRIAL :  cpu time     65.2910: real time     65.8860
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1278: real time      0.1291
    --------------------------------------------
      LOOP:  cpu time     67.3810: real time     67.9894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3434330E-03  (-0.3893800E-03)
 number of electron      15.0000000 magnetization      -0.2740231
 augmentation part        0.0004571 magnetization       0.0001019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.76447915
  -Hartree energ DENC   =      -727.21625017
  -exchange      EXHF   =        33.50934090
  -V(xc)+E(xc)   XCENC  =       -83.48625303
  PAW double counting   =    100522.08421907  -100421.13527169
  entropy T*S    EENTRO =        -0.00020854
  eigenvalues    EBANDS =       -35.02849516
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92706216 eV

  energy without entropy =      -13.92685361  energy(sigma->0) =      -13.92699264
  exchange ACFDT corr.  =        -0.00497608  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7289
    SETDIJ:  cpu time      1.2370: real time      1.2426
    TRIAL :  cpu time     64.9860: real time     65.5781
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1276: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time     67.0750: real time     67.6807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3076274E-03  (-0.2816629E-03)
 number of electron      15.0000000 magnetization      -0.2740428
 augmentation part        0.0004648 magnetization       0.0001046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.76447915
  -Hartree energ DENC   =      -727.29671578
  -exchange      EXHF   =        33.51026025
  -V(xc)+E(xc)   XCENC  =       -83.48592537
  PAW double counting   =    100526.88370220  -100425.93473057
  entropy T*S    EENTRO =        -0.00019491
  eigenvalues    EBANDS =       -34.94961536
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92736978 eV

  energy without entropy =      -13.92717488  energy(sigma->0) =      -13.92730482
  exchange ACFDT corr.  =        -0.00496190  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7284
    SETDIJ:  cpu time      1.2360: real time      1.2416
    TRIAL :  cpu time     65.4994: real time     66.0968
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1278: real time      0.1293
    --------------------------------------------
      LOOP:  cpu time     67.5872: real time     68.1982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1029098E-03  (-0.1655782E-03)
 number of electron      15.0000000 magnetization      -0.2740822
 augmentation part        0.0004716 magnetization       0.0001067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.76447915
  -Hartree energ DENC   =      -727.32407390
  -exchange      EXHF   =        33.51077221
  -V(xc)+E(xc)   XCENC  =       -83.48574159
  PAW double counting   =    100531.43316522  -100430.48419965
  entropy T*S    EENTRO =        -0.00018996
  eigenvalues    EBANDS =       -34.92306349
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92747269 eV

  energy without entropy =      -13.92728273  energy(sigma->0) =      -13.92740937
  exchange ACFDT corr.  =        -0.00494457  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7291
    SETDIJ:  cpu time      1.2361: real time      1.2422
    TRIAL :  cpu time     65.2865: real time     65.8796
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1277: real time      0.1291
    --------------------------------------------
      LOOP:  cpu time     67.3749: real time     67.9819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1171857E-03  (-0.6226530E-04)
 number of electron      15.0000000 magnetization      -0.2741124
 augmentation part        0.0004771 magnetization       0.0001084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.76447915
  -Hartree energ DENC   =      -727.31760914
  -exchange      EXHF   =        33.51087664
  -V(xc)+E(xc)   XCENC  =       -83.48570406
  PAW double counting   =    100534.95258227  -100434.00358353
  entropy T*S    EENTRO =        -0.00018365
  eigenvalues    EBANDS =       -34.92982550
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92758988 eV

  energy without entropy =      -13.92740623  energy(sigma->0) =      -13.92752866
  exchange ACFDT corr.  =        -0.00493604  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7292
    SETDIJ:  cpu time      1.2317: real time      1.2378
    TRIAL :  cpu time     65.0076: real time     65.6069
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1276: real time      0.1292
    --------------------------------------------
      LOOP:  cpu time     67.0921: real time     67.7055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2766545E-04  (-0.6093016E-04)
 number of electron      15.0000000 magnetization      -0.2741243
 augmentation part        0.0004813 magnetization       0.0001095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.76447915
  -Hartree energ DENC   =      -727.30487383
  -exchange      EXHF   =        33.51076089
  -V(xc)+E(xc)   XCENC  =       -83.48574573
  PAW double counting   =    100537.35052691  -100436.40148260
  entropy T*S    EENTRO =        -0.00017177
  eigenvalues    EBANDS =       -34.94248295
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92761755 eV

  energy without entropy =      -13.92744578  energy(sigma->0) =      -13.92756029
  exchange ACFDT corr.  =        -0.00492860  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7299
    SETDIJ:  cpu time      1.2361: real time      1.2419
    TRIAL :  cpu time     65.3732: real time     65.9685
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1274: real time      0.1287
    --------------------------------------------
      LOOP:  cpu time     67.4624: real time     68.0710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3855940E-04  (-0.1546062E-04)
 number of electron      15.0000000 magnetization      -0.2741386
 augmentation part        0.0004843 magnetization       0.0001101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.76447915
  -Hartree energ DENC   =      -727.29503668
  -exchange      EXHF   =        33.51059466
  -V(xc)+E(xc)   XCENC  =       -83.48580512
  PAW double counting   =    100538.93244119  -100437.98339451
  entropy T*S    EENTRO =        -0.00016161
  eigenvalues    EBANDS =       -34.95214728
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92765610 eV

  energy without entropy =      -13.92749449  energy(sigma->0) =      -13.92760223
  exchange ACFDT corr.  =        -0.00491804  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7291
    SETDIJ:  cpu time      1.2376: real time      1.2433
    TRIAL :  cpu time     65.2517: real time     65.8437
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1273: real time      0.1286
    --------------------------------------------
      LOOP:  cpu time     67.3415: real time     67.9469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9942523E-05  (-0.2027558E-04)
 number of electron      15.0000000 magnetization      -0.2741601
 augmentation part        0.0004862 magnetization       0.0001105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.76447915
  -Hartree energ DENC   =      -727.28654990
  -exchange      EXHF   =        33.51046754
  -V(xc)+E(xc)   XCENC  =       -83.48585181
  PAW double counting   =    100539.64193284  -100438.69287030
  entropy T*S    EENTRO =        -0.00015465
  eigenvalues    EBANDS =       -34.96049621
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92766605 eV

  energy without entropy =      -13.92751140  energy(sigma->0) =      -13.92761450
  exchange ACFDT corr.  =        -0.00490858  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7286
    SETDIJ:  cpu time      1.2361: real time      1.2419
    TRIAL :  cpu time     65.3691: real time     65.9753
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1273: real time      0.1291
    --------------------------------------------
      LOOP:  cpu time     67.4570: real time     68.0774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1249133E-04  (-0.6847798E-05)
 number of electron      15.0000000 magnetization      -0.2741778
 augmentation part        0.0004874 magnetization       0.0001106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.76447915
  -Hartree energ DENC   =      -727.28002808
  -exchange      EXHF   =        33.51041074
  -V(xc)+E(xc)   XCENC  =       -83.48587535
  PAW double counting   =    100539.91763856  -100438.96858424
  entropy T*S    EENTRO =        -0.00014713
  eigenvalues    EBANDS =       -34.96694892
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92767854 eV

  energy without entropy =      -13.92753141  energy(sigma->0) =      -13.92762949
  exchange ACFDT corr.  =        -0.00490093  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7292
    SETDIJ:  cpu time      1.2376: real time      1.2435
    TRIAL :  cpu time     65.3370: real time     65.9344
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.9720: real time     65.5559
    CHARGE:  cpu time      0.1283: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time    132.4003: real time    133.5951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5853115E-05  (-0.7351522E-05)
 number of electron      15.0000000 magnetization      -0.2741920
 augmentation part        0.0004884 magnetization       0.0001107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.76447915
  -Hartree energ DENC   =      -727.27838611
  -exchange      EXHF   =        33.51045827
  -V(xc)+E(xc)   XCENC  =       -83.48587658
  PAW double counting   =    100539.94349025  -100438.99444159
  entropy T*S    EENTRO =        -0.00013942
  eigenvalues    EBANDS =       -34.96860488
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92768439 eV

  energy without entropy =      -13.92754497  energy(sigma->0) =      -13.92763792
  exchange ACFDT corr.  =        -0.00489259  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.7996


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7757       2 -69.6843       3 -69.7813       4 -69.6925       5 -69.7743
 
 
 
 E-fermi :   3.2740     XC(G=0):  -5.0960     alpha+bet : -8.9779

 Fermi energy:         3.2739654773

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8904      1.00000
      2      -9.9052      1.00000
      3      -8.5267      1.00000
      4      -6.6059      1.00000
      5      -4.1136      1.00000
      6      -1.3893      1.00000
      7       1.9090      1.00000
      8       4.7912     -0.00000
      9       5.3688     -0.00000
     10       7.9387     -0.00000
     11       8.0741     -0.00000
     12      11.9349      0.00000
     13      12.2573      0.00000
     14      16.0363      0.00000
     15      16.0545      0.00000
     16      16.0879      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2792      1.00000
      2      -9.2918      1.00000
      3      -7.9102      1.00000
      4      -5.9827      1.00000
      5      -3.4762      1.00000
      6      -0.7676      1.00000
      7       2.5317      1.00000
      8       5.3226     -0.00000
      9       5.8796     -0.00000
     10       8.4083     -0.00000
     11       8.5327     -0.00000
     12      10.6170      0.00000
     13      11.2438      0.00000
     14      12.3568      0.00000
     15      12.4380      0.00000
     16      12.9070      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2792      1.00000
      2      -9.2918      1.00000
      3      -7.9102      1.00000
      4      -5.9827      1.00000
      5      -3.4762      1.00000
      6      -0.7676      1.00000
      7       2.5317      1.00000
      8       5.3226     -0.00000
      9       5.8796     -0.00000
     10       8.4083     -0.00000
     11       8.5327     -0.00000
     12      10.6170      0.00000
     13      11.2438      0.00000
     14      12.3568      0.00000
     15      12.4380      0.00000
     16      12.9070      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2792      1.00000
      2      -9.2918      1.00000
      3      -7.9102      1.00000
      4      -5.9827      1.00000
      5      -3.4762      1.00000
      6      -0.7676      1.00000
      7       2.5317      1.00000
      8       5.3226     -0.00000
      9       5.8796     -0.00000
     10       8.4083     -0.00000
     11       8.5327     -0.00000
     12      10.6170      0.00000
     13      11.2438      0.00000
     14      12.3568      0.00000
     15      12.4380      0.00000
     16      12.9070      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4442      1.00000
      2      -7.4494      1.00000
      3      -6.0595      1.00000
      4      -4.1166      1.00000
      5      -1.5923      1.00000
      6       1.0365      1.00000
      7       3.8419     -0.00022
      8       4.7667     -0.00000
      9       5.5663     -0.00000
     10       6.6334     -0.00000
     11       7.1212     -0.00000
     12       7.4642     -0.00000
     13       8.4391     -0.00000
     14       9.9116      0.00000
     15      10.1702      0.00000
     16      10.5553      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4442      1.00000
      2      -7.4494      1.00000
      3      -6.0595      1.00000
      4      -4.1166      1.00000
      5      -1.5923      1.00000
      6       1.0365      1.00000
      7       3.8419     -0.00022
      8       4.7667     -0.00000
      9       5.5663     -0.00000
     10       6.6334     -0.00000
     11       7.1212     -0.00000
     12       7.4642     -0.00000
     13       8.4391     -0.00000
     14       9.9116      0.00000
     15      10.1702      0.00000
     16      10.5554      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4442      1.00000
      2      -7.4494      1.00000
      3      -6.0595      1.00000
      4      -4.1166      1.00000
      5      -1.5923      1.00000
      6       1.0365      1.00000
      7       3.8419     -0.00022
      8       4.7667     -0.00000
      9       5.5663     -0.00000
     10       6.6334     -0.00000
     11       7.1212     -0.00000
     12       7.4642     -0.00000
     13       8.4391     -0.00000
     14       9.9116      0.00000
     15      10.1702      0.00000
     16      10.5553      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3747      1.00000
      2      -4.3683      1.00000
      3      -2.9807      1.00000
      4      -1.1356      1.00000
      5      -1.0618      1.00000
      6      -0.1255      1.00000
      7       1.1549      1.00000
      8       2.0858      1.00000
      9       3.4452     -0.00325
     10       4.2032     -0.00000
     11       5.7831     -0.00000
     12       7.1681     -0.00000
     13       8.0641     -0.00000
     14       9.5336      0.00000
     15       9.9571      0.00000
     16      10.5396      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3747      1.00000
      2      -4.3683      1.00000
      3      -2.9807      1.00000
      4      -1.1356      1.00000
      5      -1.0618      1.00000
      6      -0.1255      1.00000
      7       1.1549      1.00000
      8       2.0858      1.00000
      9       3.4452     -0.00325
     10       4.2032     -0.00000
     11       5.7831     -0.00000
     12       7.1681     -0.00000
     13       8.0641     -0.00000
     14       9.5336      0.00000
     15       9.9571      0.00000
     16      10.5085      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3747      1.00000
      2      -4.3683      1.00000
      3      -2.9807      1.00000
      4      -1.1356      1.00000
      5      -1.0618      1.00000
      6      -0.1255      1.00000
      7       1.1549      1.00000
      8       2.0858      1.00000
      9       3.4452     -0.00325
     10       4.2032     -0.00000
     11       5.7831     -0.00000
     12       7.1681     -0.00000
     13       8.0641     -0.00000
     14       9.5336      0.00000
     15       9.9571      0.00000
     16      10.4734      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0565      1.00000
      2      -8.0645      1.00000
      3      -6.6772      1.00000
      4      -4.7387      1.00000
      5      -2.2135      1.00000
      6       0.4546      1.00000
      7       3.6754     -0.00782
      8       6.2164     -0.00000
      9       6.8274     -0.00000
     10       7.8375     -0.00000
     11       7.9440     -0.00000
     12       8.5920     -0.00000
     13       8.7813      0.00000
     14       9.5635      0.00000
     15       9.7504      0.00000
     16       9.7911      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0565      1.00000
      2      -8.0645      1.00000
      3      -6.6772      1.00000
      4      -4.7387      1.00000
      5      -2.2135      1.00000
      6       0.4546      1.00000
      7       3.6754     -0.00782
      8       6.2164     -0.00000
      9       6.8274     -0.00000
     10       7.8375     -0.00000
     11       7.9440     -0.00000
     12       8.5920     -0.00000
     13       8.7813      0.00000
     14       9.5635      0.00000
     15       9.7503      0.00000
     16       9.7861      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0565      1.00000
      2      -8.0645      1.00000
      3      -6.6772      1.00000
      4      -4.7387      1.00000
      5      -2.2135      1.00000
      6       0.4546      1.00000
      7       3.6754     -0.00782
      8       6.2164     -0.00000
      9       6.8274     -0.00000
     10       7.8375     -0.00000
     11       7.9440     -0.00000
     12       8.5920     -0.00000
     13       8.7813      0.00000
     14       9.5635      0.00000
     15       9.7503      0.00000
     16       9.7900      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6069      1.00000
      2      -5.6059      1.00000
      3      -4.2121      1.00000
      4      -2.2709      1.00000
      5       0.1837      1.00000
      6       1.8244      1.00000
      7       2.6332      1.00003
      8       3.4755     -0.02598
      9       4.4537     -0.00000
     10       5.6012     -0.00000
     11       6.1416     -0.00000
     12       6.4713     -0.00000
     13       7.1741     -0.00000
     14       8.2127     -0.00000
     15       8.6044     -0.00000
     16       8.9878      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6069      1.00000
      2      -5.6059      1.00000
      3      -4.2121      1.00000
      4      -2.2709      1.00000
      5       0.1837      1.00000
      6       1.8244      1.00000
      7       2.6332      1.00003
      8       3.4755     -0.02598
      9       4.4537     -0.00000
     10       5.6012     -0.00000
     11       6.1416     -0.00000
     12       6.4713     -0.00000
     13       7.1741     -0.00000
     14       8.2125     -0.00000
     15       8.6059     -0.00000
     16       8.9878      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6069      1.00000
      2      -5.6059      1.00000
      3      -4.2121      1.00000
      4      -2.2709      1.00000
      5       0.1837      1.00000
      6       1.8244      1.00000
      7       2.6332      1.00003
      8       3.4755     -0.02598
      9       4.4537     -0.00000
     10       5.6012     -0.00000
     11       6.1416     -0.00000
     12       6.4713     -0.00000
     13       7.1741     -0.00000
     14       8.2125     -0.00000
     15       8.6130     -0.00000
     16       8.9878      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6069      1.00000
      2      -5.6059      1.00000
      3      -4.2121      1.00000
      4      -2.2709      1.00000
      5       0.1837      1.00000
      6       1.8244      1.00000
      7       2.6332      1.00003
      8       3.4755     -0.02598
      9       4.4537     -0.00000
     10       5.6012     -0.00000
     11       6.1416     -0.00000
     12       6.4713     -0.00000
     13       7.1741     -0.00000
     14       8.2125     -0.00000
     15       8.6047     -0.00000
     16       8.9878      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6069      1.00000
      2      -5.6059      1.00000
      3      -4.2121      1.00000
      4      -2.2709      1.00000
      5       0.1837      1.00000
      6       1.8244      1.00000
      7       2.6332      1.00003
      8       3.4755     -0.02598
      9       4.4537     -0.00000
     10       5.6012     -0.00000
     11       6.1416     -0.00000
     12       6.4713     -0.00000
     13       7.1741     -0.00000
     14       8.2125     -0.00000
     15       8.6042     -0.00000
     16       8.9879      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6069      1.00000
      2      -5.6059      1.00000
      3      -4.2121      1.00000
      4      -2.2709      1.00000
      5       0.1837      1.00000
      6       1.8244      1.00000
      7       2.6332      1.00003
      8       3.4755     -0.02598
      9       4.4537     -0.00000
     10       5.6012     -0.00000
     11       6.1416     -0.00000
     12       6.4713     -0.00000
     13       7.1741     -0.00000
     14       8.2127     -0.00000
     15       8.6057     -0.00000
     16       8.9878      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9393      1.00000
      2      -2.9025      1.00000
      3      -1.9413      1.00000
      4      -1.9129      1.00000
      5      -0.8026      1.00000
      6      -0.3815      1.00000
      7       1.1605      1.00000
      8       2.0145      1.00000
      9       3.9160     -0.00003
     10       4.0746     -0.00000
     11       5.3245     -0.00000
     12       6.2665     -0.00000
     13       6.5101     -0.00000
     14       7.0260     -0.00000
     15       7.9163     -0.00000
     16       9.1508      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9393      1.00000
      2      -2.9025      1.00000
      3      -1.9413      1.00000
      4      -1.9129      1.00000
      5      -0.8026      1.00000
      6      -0.3815      1.00000
      7       1.1605      1.00000
      8       2.0145      1.00000
      9       3.9160     -0.00003
     10       4.0746     -0.00000
     11       5.3245     -0.00000
     12       6.2665     -0.00000
     13       6.5101     -0.00000
     14       7.0260     -0.00000
     15       7.9163     -0.00000
     16       9.1508      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9393      1.00000
      2      -2.9025      1.00000
      3      -1.9413      1.00000
      4      -1.9129      1.00000
      5      -0.8026      1.00000
      6      -0.3815      1.00000
      7       1.1605      1.00000
      8       2.0145      1.00000
      9       3.9160     -0.00003
     10       4.0746     -0.00000
     11       5.3245     -0.00000
     12       6.2665     -0.00000
     13       6.5101     -0.00000
     14       7.0260     -0.00000
     15       7.9163     -0.00000
     16       9.1508      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5394      1.00000
      2      -2.5439      1.00000
      3      -1.1797      1.00000
      4       0.5699      1.00000
      5       0.7091      1.00000
      6       0.7344      1.00000
      7       1.5103      1.00000
      8       1.7249      1.00000
      9       2.8257      1.00347
     10       2.9563      1.02345
     11       4.3029     -0.00000
     12       5.0000     -0.00000
     13       5.6899     -0.00000
     14       5.9896     -0.00000
     15       7.6163     -0.00000
     16       7.6430     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5394      1.00000
      2      -2.5439      1.00000
      3      -1.1797      1.00000
      4       0.5699      1.00000
      5       0.7091      1.00000
      6       0.7344      1.00000
      7       1.5103      1.00000
      8       1.7249      1.00000
      9       2.8257      1.00347
     10       2.9563      1.02345
     11       4.3029     -0.00000
     12       5.0000     -0.00000
     13       5.6899     -0.00000
     14       5.9896     -0.00000
     15       7.6163     -0.00000
     16       7.6430     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5394      1.00000
      2      -2.5439      1.00000
      3      -1.1797      1.00000
      4       0.5699      1.00000
      5       0.7091      1.00000
      6       0.7344      1.00000
      7       1.5103      1.00000
      8       1.7249      1.00000
      9       2.8257      1.00347
     10       2.9563      1.02345
     11       4.3029     -0.00000
     12       5.0000     -0.00000
     13       5.6899     -0.00000
     14       5.9896     -0.00000
     15       7.6163     -0.00000
     16       7.6430     -0.00000
 Fermi energy:         3.2739654773

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9837      1.00000
      2     -10.0402      1.00000
      3      -8.6216      1.00000
      4      -6.7334      1.00000
      5      -4.2119      1.00000
      6      -1.5600      1.00000
      7       1.8272      1.00000
      8       4.7251     -0.00000
      9       5.3454     -0.00000
     10       7.9015     -0.00000
     11       8.0246     -0.00000
     12      11.8850      0.00000
     13      12.2175      0.00000
     14      15.9774      0.00000
     15      15.9922      0.00000
     16      16.0081      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3736      1.00000
      2      -9.4294      1.00000
      3      -8.0071      1.00000
      4      -6.1141      1.00000
      5      -3.5778      1.00000
      6      -0.9458      1.00000
      7       2.4472      1.00000
      8       5.2533     -0.00000
      9       5.8564     -0.00000
     10       8.3680     -0.00000
     11       8.4873     -0.00000
     12      10.5379      0.00000
     13      11.1228      0.00000
     14      12.2848      0.00000
     15      12.3801      0.00000
     16      12.8543      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3736      1.00000
      2      -9.4294      1.00000
      3      -8.0071      1.00000
      4      -6.1141      1.00000
      5      -3.5778      1.00000
      6      -0.9458      1.00000
      7       2.4472      1.00000
      8       5.2533     -0.00000
      9       5.8564     -0.00000
     10       8.3680     -0.00000
     11       8.4873     -0.00000
     12      10.5379      0.00000
     13      11.1228      0.00000
     14      12.2848      0.00000
     15      12.3801      0.00000
     16      12.8543      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3736      1.00000
      2      -9.4294      1.00000
      3      -8.0071      1.00000
      4      -6.1141      1.00000
      5      -3.5778      1.00000
      6      -0.9458      1.00000
      7       2.4472      1.00000
      8       5.2533     -0.00000
      9       5.8564     -0.00000
     10       8.3680     -0.00000
     11       8.4873     -0.00000
     12      10.5379      0.00000
     13      11.1228      0.00000
     14      12.2848      0.00000
     15      12.3801      0.00000
     16      12.8543      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5424      1.00000
      2      -7.5959      1.00000
      3      -6.1616      1.00000
      4      -4.2583      1.00000
      5      -1.6973      1.00000
      6       0.8579      1.00000
      7       3.7627     -0.00147
      8       4.6140     -0.00000
      9       5.3995     -0.00000
     10       6.5404     -0.00000
     11       7.0383     -0.00000
     12       7.4286     -0.00000
     13       8.3054     -0.00000
     14       9.8693      0.00000
     15      10.0980      0.00000
     16      10.4909      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5424      1.00000
      2      -7.5959      1.00000
      3      -6.1616      1.00000
      4      -4.2583      1.00000
      5      -1.6973      1.00000
      6       0.8579      1.00000
      7       3.7627     -0.00147
      8       4.6140     -0.00000
      9       5.3995     -0.00000
     10       6.5404     -0.00000
     11       7.0383     -0.00000
     12       7.4286     -0.00000
     13       8.3054     -0.00000
     14       9.8693      0.00000
     15      10.0980      0.00000
     16      10.4909      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5424      1.00000
      2      -7.5959      1.00000
      3      -6.1616      1.00000
      4      -4.2583      1.00000
      5      -1.6973      1.00000
      6       0.8579      1.00000
      7       3.7627     -0.00147
      8       4.6140     -0.00000
      9       5.3995     -0.00000
     10       6.5404     -0.00000
     11       7.0383     -0.00000
     12       7.4286     -0.00000
     13       8.3054     -0.00000
     14       9.8693      0.00000
     15      10.0980      0.00000
     16      10.4909      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4801      1.00000
      2      -4.5327      1.00000
      3      -3.0901      1.00000
      4      -1.2755      1.00000
      5      -1.1782      1.00000
      6      -0.2867      1.00000
      7       1.0686      1.00000
      8       1.9025      1.00000
      9       3.2606      0.55766
     10       4.0020     -0.00000
     11       5.6700     -0.00000
     12       7.0778     -0.00000
     13       7.9173     -0.00000
     14       9.4664      0.00000
     15       9.9295      0.00000
     16      10.2595      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4801      1.00000
      2      -4.5327      1.00000
      3      -3.0901      1.00000
      4      -1.2755      1.00000
      5      -1.1782      1.00000
      6      -0.2867      1.00000
      7       1.0686      1.00000
      8       1.9025      1.00000
      9       3.2606      0.55764
     10       4.0020     -0.00000
     11       5.6700     -0.00000
     12       7.0778     -0.00000
     13       7.9173     -0.00000
     14       9.4664      0.00000
     15       9.9295      0.00000
     16      10.2601      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4801      1.00000
      2      -4.5327      1.00000
      3      -3.0901      1.00000
      4      -1.2755      1.00000
      5      -1.1782      1.00000
      6      -0.2867      1.00000
      7       1.0686      1.00000
      8       1.9025      1.00000
      9       3.2606      0.55765
     10       4.0020     -0.00000
     11       5.6700     -0.00000
     12       7.0778     -0.00000
     13       7.9173     -0.00000
     14       9.4664      0.00000
     15       9.9295      0.00000
     16      10.3395      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1533      1.00000
      2      -8.2076      1.00000
      3      -6.7774      1.00000
      4      -4.8768      1.00000
      5      -2.3192      1.00000
      6       0.2679      1.00000
      7       3.5871     -0.02462
      8       6.1318     -0.00000
      9       6.8079     -0.00000
     10       7.7575     -0.00000
     11       7.8686     -0.00000
     12       8.4380     -0.00000
     13       8.6322     -0.00000
     14       9.5118      0.00000
     15       9.6701      0.00000
     16       9.7144      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1533      1.00000
      2      -8.2076      1.00000
      3      -6.7774      1.00000
      4      -4.8768      1.00000
      5      -2.3192      1.00000
      6       0.2679      1.00000
      7       3.5871     -0.02462
      8       6.1318     -0.00000
      9       6.8079     -0.00000
     10       7.7575     -0.00000
     11       7.8686     -0.00000
     12       8.4380     -0.00000
     13       8.6322     -0.00000
     14       9.5118      0.00000
     15       9.6700      0.00000
     16       9.7145      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1533      1.00000
      2      -8.2076      1.00000
      3      -6.7774      1.00000
      4      -4.8768      1.00000
      5      -2.3192      1.00000
      6       0.2679      1.00000
      7       3.5871     -0.02462
      8       6.1318     -0.00000
      9       6.8079     -0.00000
     10       7.7575     -0.00000
     11       7.8686     -0.00000
     12       8.4380     -0.00000
     13       8.6322     -0.00000
     14       9.5118      0.00000
     15       9.6703      0.00000
     16       9.7247      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7081      1.00000
      2      -5.7601      1.00000
      3      -4.3166      1.00000
      4      -2.4158      1.00000
      5       0.0883      1.00000
      6       1.7363      1.00000
      7       2.5151      1.00000
      8       3.1859      0.83290
      9       4.3397     -0.00000
     10       5.5145     -0.00000
     11       5.9961     -0.00000
     12       6.3411     -0.00000
     13       7.0482     -0.00000
     14       8.1360     -0.00000
     15       8.5039     -0.00000
     16       8.9553      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7081      1.00000
      2      -5.7601      1.00000
      3      -4.3166      1.00000
      4      -2.4158      1.00000
      5       0.0883      1.00000
      6       1.7363      1.00000
      7       2.5151      1.00000
      8       3.1859      0.83286
      9       4.3397     -0.00000
     10       5.5145     -0.00000
     11       5.9961     -0.00000
     12       6.3411     -0.00000
     13       7.0482     -0.00000
     14       8.1359     -0.00000
     15       8.5118     -0.00000
     16       8.9553      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7081      1.00000
      2      -5.7601      1.00000
      3      -4.3166      1.00000
      4      -2.4158      1.00000
      5       0.0883      1.00000
      6       1.7363      1.00000
      7       2.5151      1.00000
      8       3.1859      0.83289
      9       4.3397     -0.00000
     10       5.5145     -0.00000
     11       5.9961     -0.00000
     12       6.3411     -0.00000
     13       7.0482     -0.00000
     14       8.1359     -0.00000
     15       8.5075     -0.00000
     16       8.9553      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7081      1.00000
      2      -5.7601      1.00000
      3      -4.3166      1.00000
      4      -2.4158      1.00000
      5       0.0883      1.00000
      6       1.7363      1.00000
      7       2.5151      1.00000
      8       3.1859      0.83290
      9       4.3397     -0.00000
     10       5.5145     -0.00000
     11       5.9961     -0.00000
     12       6.3411     -0.00000
     13       7.0482     -0.00000
     14       8.1359     -0.00000
     15       8.5137     -0.00000
     16       8.9553      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7081      1.00000
      2      -5.7601      1.00000
      3      -4.3166      1.00000
      4      -2.4158      1.00000
      5       0.0883      1.00000
      6       1.7363      1.00000
      7       2.5151      1.00000
      8       3.1859      0.83289
      9       4.3397     -0.00000
     10       5.5145     -0.00000
     11       5.9961     -0.00000
     12       6.3411     -0.00000
     13       7.0482     -0.00000
     14       8.1359     -0.00000
     15       8.5034     -0.00000
     16       8.9554      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7081      1.00000
      2      -5.7601      1.00000
      3      -4.3166      1.00000
      4      -2.4158      1.00000
      5       0.0883      1.00000
      6       1.7363      1.00000
      7       2.5151      1.00000
      8       3.1859      0.83287
      9       4.3397     -0.00000
     10       5.5145     -0.00000
     11       5.9961     -0.00000
     12       6.3411     -0.00000
     13       7.0482     -0.00000
     14       8.1360     -0.00000
     15       8.5040     -0.00000
     16       8.9554      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0482      1.00000
      2      -3.0052      1.00000
      3      -2.1019      1.00000
      4      -2.0922      1.00000
      5      -0.9057      1.00000
      6      -0.4907      1.00000
      7       1.0630      1.00000
      8       1.7935      1.00000
      9       3.8007     -0.00062
     10       3.9706     -0.00000
     11       5.2348     -0.00000
     12       6.1462     -0.00000
     13       6.3227     -0.00000
     14       6.8201     -0.00000
     15       7.8300     -0.00000
     16       9.0563      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0482      1.00000
      2      -3.0052      1.00000
      3      -2.1019      1.00000
      4      -2.0922      1.00000
      5      -0.9057      1.00000
      6      -0.4907      1.00000
      7       1.0630      1.00000
      8       1.7935      1.00000
      9       3.8007     -0.00062
     10       3.9706     -0.00000
     11       5.2348     -0.00000
     12       6.1462     -0.00000
     13       6.3227     -0.00000
     14       6.8201     -0.00000
     15       7.8300     -0.00000
     16       9.0555      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0482      1.00000
      2      -3.0052      1.00000
      3      -2.1019      1.00000
      4      -2.0922      1.00000
      5      -0.9057      1.00000
      6      -0.4907      1.00000
      7       1.0630      1.00000
      8       1.7935      1.00000
      9       3.8007     -0.00062
     10       3.9706     -0.00000
     11       5.2348     -0.00000
     12       6.1462     -0.00000
     13       6.3227     -0.00000
     14       6.8201     -0.00000
     15       7.8300     -0.00000
     16       9.0559      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6417      1.00000
      2      -2.7032      1.00000
      3      -1.2821      1.00000
      4       0.4394      1.00000
      5       0.6153      1.00000
      6       0.6365      1.00000
      7       1.3901      1.00000
      8       1.5737      1.00000
      9       2.7392      1.00053
     10       2.8546      1.00572
     11       4.1379     -0.00000
     12       4.8719     -0.00000
     13       5.5234     -0.00000
     14       5.7974     -0.00000
     15       7.5026     -0.00000
     16       7.5446     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6417      1.00000
      2      -2.7032      1.00000
      3      -1.2821      1.00000
      4       0.4394      1.00000
      5       0.6153      1.00000
      6       0.6365      1.00000
      7       1.3901      1.00000
      8       1.5737      1.00000
      9       2.7392      1.00053
     10       2.8546      1.00572
     11       4.1379     -0.00000
     12       4.8719     -0.00000
     13       5.5234     -0.00000
     14       5.7974     -0.00000
     15       7.5026     -0.00000
     16       7.5446     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6417      1.00000
      2      -2.7032      1.00000
      3      -1.2821      1.00000
      4       0.4394      1.00000
      5       0.6153      1.00000
      6       0.6365      1.00000
      7       1.3901      1.00000
      8       1.5737      1.00000
      9       2.7392      1.00053
     10       2.8546      1.00572
     11       4.1379     -0.00000
     12       4.8719     -0.00000
     13       5.5234     -0.00000
     14       5.7974     -0.00000
     15       7.5026     -0.00000
     16       7.5446     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.061  13.760   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.760  23.483   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880   0.000   0.000   5.465   0.000   0.000
 -0.003  -0.005   0.000   1.881  -0.000   0.000   5.468   0.000
  0.000   0.000   0.000  -0.000   1.880   0.000   0.000   5.465
  0.000   0.000   5.465   0.000   0.000  15.754  -0.000   0.000
 -0.008  -0.014   0.000   5.468   0.000  -0.000  15.762   0.000
  0.000   0.000   0.000   0.000   5.465   0.000   0.000  15.754
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.763  23.487   0.000  -0.005   0.000   0.000  -0.016   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.009  -0.016  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.604 -61.749  -0.000   0.064   0.000   0.000  -0.047  -0.000
-61.749  32.983   0.000  -0.042  -0.000  -0.000   0.026   0.000
 -0.000   0.000   2.135   0.000  -0.000  -0.331  -0.000   0.000
  0.064  -0.042   0.000   1.624   0.000  -0.000  -0.250  -0.000
  0.000  -0.000  -0.000   0.000   2.135   0.000  -0.000  -0.331
  0.000  -0.000  -0.331  -0.000   0.000   0.051   0.000  -0.000
 -0.047   0.026  -0.000  -0.250  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.331  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -2.243   1.185   0.000   0.339  -0.000  -0.000  -0.048   0.000
  1.185  -0.626  -0.000  -0.180   0.000   0.000   0.025  -0.000
  0.000  -0.000  -0.028  -0.000   0.000   0.004   0.000  -0.000
  0.339  -0.180  -0.000  -0.027  -0.000   0.000   0.004   0.000
 -0.000   0.000   0.000  -0.000  -0.028   0.000   0.000   0.004
 -0.000   0.000   0.004   0.000   0.000  -0.001  -0.000   0.000
 -0.048   0.025   0.000   0.004   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.004   0.000  -0.000  -0.001


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.5962: real time     44.9437
    FORNL :  cpu time      0.3891: real time      0.3949
    FORCOR:  cpu time      1.9560: real time      1.9681
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.733E-06 -.319E-05 0.185E+03   0.420E-13 0.247E-13 -.183E+03   0.358E-06 0.303E-05 -.142E+01
   0.266E-05 -.114E-05 0.935E+02   0.614E-14 0.884E-14 -.939E+02   -.142E-05 0.963E-06 0.330E+00
   0.438E-05 -.281E-05 0.100E+01   -.153E-12 -.925E-13 -.980E+00   -.440E-05 0.325E-05 -.680E-01
   -.931E-05 -.118E-05 -.923E+02   0.150E-12 0.914E-13 0.928E+02   0.108E-04 0.150E-05 -.550E+00
   0.275E-05 -.314E-05 -.187E+03   -.540E-13 -.293E-13 0.185E+03   -.668E-06 0.439E-05 0.174E+01
 -----------------------------------------------------------------------------------------------
   0.493E-06 -.115E-04 -.126E-01   -.971E-14 0.313E-14 0.000E+00   0.464E-05 0.131E-04 0.342E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000000      0.219638
      0.00000      0.00000      2.35225         0.000001     -0.000000     -0.051561
      1.42873      0.82488      4.65841        -0.000001     -0.000000     -0.049666
      2.85746      1.64976      6.94989         0.000001      0.000000     -0.048709
      0.00000      0.00000      9.24619         0.000001      0.000001     -0.069702
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000002      0.023703


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92768439 eV

  energy  without entropy=      -13.92754497  energy(sigma->0) =      -13.92763792
 
 d Force = 0.7592339E-03[ 0.749E-03, 0.769E-03]  d Energy = 0.7825720E-03-0.233E-04
 d Force =-0.7957067E+00[-0.796E+00,-0.795E+00]  d Ewald  =-0.7957067E+00 0.152E-07


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


    POTLOK:  cpu time      1.9667: real time      1.9791


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.596E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0589
 eigenvalue spectrum of G is  0.7526  3.3651


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


    WAVPRE:  cpu time      0.0060: real time      0.0701
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0328: real time      0.0330
    POTLOK:  cpu time      1.9649: real time      1.9780
    EDDIAG:  cpu time     64.7442: real time     65.3247
    CHARGE:  cpu time      0.1276: real time      0.1289
 writing wavefunctions
     LOOP+:  cpu time    854.5197: real time    862.5594


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


    POTLOK:  cpu time      0.7230: real time      0.7295
    SETDIJ:  cpu time      1.2321: real time      1.2380
    TRIAL :  cpu time     65.0031: real time     65.6065
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1277: real time      0.1290
    --------------------------------------------
      LOOP:  cpu time     67.0909: real time     67.7087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2803711E-01  (-0.1402340E-01)
 number of electron      15.0000000 magnetization      -0.2749670
 augmentation part       -0.0000269 magnetization       0.0000199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -731.22657975
  -exchange      EXHF   =        33.53150064
  -V(xc)+E(xc)   XCENC  =       -83.47891340
  PAW double counting   =     99812.54675046   -99711.59981910
  entropy T*S    EENTRO =        -0.00006053
  eigenvalues    EBANDS =       -37.32231044
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89964143 eV

  energy without entropy =      -13.89958090  energy(sigma->0) =      -13.89962125
  exchange ACFDT corr.  =        -0.00444221  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7297
    SETDIJ:  cpu time      1.2295: real time      1.2354
    TRIAL :  cpu time     64.8318: real time     65.4291
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1279: real time      0.1292
    --------------------------------------------
      LOOP:  cpu time     66.9143: real time     67.5255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1120906E-01  (-0.1107436E-01)
 number of electron      15.0000000 magnetization      -0.2750340
 augmentation part        0.0000540 magnetization       0.0000354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -732.92918936
  -exchange      EXHF   =        33.54094511
  -V(xc)+E(xc)   XCENC  =       -83.47561595
  PAW double counting   =     99804.29707168   -99703.35034149
  entropy T*S    EENTRO =        -0.00007183
  eigenvalues    EBANDS =       -35.64341898
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91085049 eV

  energy without entropy =      -13.91077865  energy(sigma->0) =      -13.91082654
  exchange ACFDT corr.  =        -0.00444114  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7290
    SETDIJ:  cpu time      1.2382: real time      1.2439
    TRIAL :  cpu time     64.7559: real time     65.3576
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1280: real time      0.1293
    --------------------------------------------
      LOOP:  cpu time     66.8466: real time     67.4619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8800729E-02  (-0.7262647E-02)
 number of electron      15.0000000 magnetization      -0.2751047
 augmentation part        0.0001476 magnetization       0.0000476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -733.96701004
  -exchange      EXHF   =        33.54887896
  -V(xc)+E(xc)   XCENC  =       -83.47287082
  PAW double counting   =     99804.21343838   -99703.26681770
  entropy T*S    EENTRO =        -0.00005507
  eigenvalues    EBANDS =       -34.62495719
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91965121 eV

  energy without entropy =      -13.91959614  energy(sigma->0) =      -13.91963286
  exchange ACFDT corr.  =        -0.00441156  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7289
    SETDIJ:  cpu time      1.2362: real time      1.2422
    TRIAL :  cpu time     65.0236: real time     65.6265
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1277: real time      0.1293
    --------------------------------------------
      LOOP:  cpu time     67.1124: real time     67.7292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5759587E-02  (-0.4068843E-02)
 number of electron      15.0000000 magnetization      -0.2751620
 augmentation part        0.0002394 magnetization       0.0000569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -733.83978734
  -exchange      EXHF   =        33.55166847
  -V(xc)+E(xc)   XCENC  =       -83.47195325
  PAW double counting   =     99821.22990319   -99720.28310018
  entropy T*S    EENTRO =        -0.00002811
  eigenvalues    EBANDS =       -34.76184565
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92541080 eV

  energy without entropy =      -13.92538269  energy(sigma->0) =      -13.92540143
  exchange ACFDT corr.  =        -0.00436279  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7288
    SETDIJ:  cpu time      1.2345: real time      1.2405
    TRIAL :  cpu time     64.8717: real time     65.4677
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1278: real time      0.1291
    --------------------------------------------
      LOOP:  cpu time     66.9587: real time     67.5682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3126082E-02  (-0.2162800E-02)
 number of electron      15.0000000 magnetization      -0.2752014
 augmentation part        0.0003215 magnetization       0.0000644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -733.38931437
  -exchange      EXHF   =        33.55130751
  -V(xc)+E(xc)   XCENC  =       -83.47213370
  PAW double counting   =     99860.37362374   -99759.42664289
  entropy T*S    EENTRO =        -0.00000262
  eigenvalues    EBANDS =       -35.21510809
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92853688 eV

  energy without entropy =      -13.92853427  energy(sigma->0) =      -13.92853601
  exchange ACFDT corr.  =        -0.00432045  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7282
    SETDIJ:  cpu time      1.2364: real time      1.2423
    TRIAL :  cpu time     65.2857: real time     65.8867
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1276: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time     67.3731: real time     67.9882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1713196E-02  (-0.1271777E-02)
 number of electron      15.0000000 magnetization      -0.2752202
 augmentation part        0.0003921 magnetization       0.0000701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -733.26538233
  -exchange      EXHF   =        33.55032694
  -V(xc)+E(xc)   XCENC  =       -83.47249949
  PAW double counting   =     99919.03644709   -99818.08925913
  entropy T*S    EENTRO =         0.00002293
  eigenvalues    EBANDS =       -35.33963957
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93025008 eV

  energy without entropy =      -13.93027301  energy(sigma->0) =      -13.93025772
  exchange ACFDT corr.  =        -0.00429350  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7280
    SETDIJ:  cpu time      1.2373: real time      1.2434
    TRIAL :  cpu time     65.1218: real time     65.7240
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1275: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time     67.2105: real time     67.8265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9750461E-03  (-0.6495123E-03)
 number of electron      15.0000000 magnetization      -0.2752310
 augmentation part        0.0004503 magnetization       0.0000744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -733.38644085
  -exchange      EXHF   =        33.54958440
  -V(xc)+E(xc)   XCENC  =       -83.47276212
  PAW double counting   =     99989.17674750   -99888.22946921
  entropy T*S    EENTRO =         0.00005101
  eigenvalues    EBANDS =       -35.21866679
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93122513 eV

  energy without entropy =      -13.93127614  energy(sigma->0) =      -13.93124213
  exchange ACFDT corr.  =        -0.00427235  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7289
    SETDIJ:  cpu time      1.2287: real time      1.2349
    TRIAL :  cpu time     64.8260: real time     65.4262
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1272: real time      0.1285
    --------------------------------------------
      LOOP:  cpu time     66.9069: real time     67.5208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5157443E-03  (-0.4176309E-03)
 number of electron      15.0000000 magnetization      -0.2752441
 augmentation part        0.0004977 magnetization       0.0000781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -733.43620147
  -exchange      EXHF   =        33.54901722
  -V(xc)+E(xc)   XCENC  =       -83.47297333
  PAW double counting   =    100061.44184912   -99960.49453454
  entropy T*S    EENTRO =         0.00008031
  eigenvalues    EBANDS =       -35.16870791
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93174087 eV

  energy without entropy =      -13.93182118  energy(sigma->0) =      -13.93176764
  exchange ACFDT corr.  =        -0.00424681  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7287
    SETDIJ:  cpu time      1.2399: real time      1.2458
    TRIAL :  cpu time     65.2003: real time     65.7998
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1273: real time      0.1291
    --------------------------------------------
      LOOP:  cpu time     67.2920: real time     67.9057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3439684E-03  (-0.2523018E-03)
 number of electron      15.0000000 magnetization      -0.2752580
 augmentation part        0.0005368 magnetization       0.0000811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -733.35357215
  -exchange      EXHF   =        33.54861192
  -V(xc)+E(xc)   XCENC  =       -83.47314416
  PAW double counting   =    100132.27718671  -100031.32996357
  entropy T*S    EENTRO =         0.00010796
  eigenvalues    EBANDS =       -35.25104292
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93208484 eV

  energy without entropy =      -13.93219280  energy(sigma->0) =      -13.93212083
  exchange ACFDT corr.  =        -0.00421601  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7295
    SETDIJ:  cpu time      1.2349: real time      1.2408
    TRIAL :  cpu time     65.4389: real time     66.0409
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1273: real time      0.1286
    --------------------------------------------
      LOOP:  cpu time     67.5264: real time     68.1419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2010491E-03  (-0.1315410E-03)
 number of electron      15.0000000 magnetization      -0.2752719
 augmentation part        0.0005701 magnetization       0.0000830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -733.28026822
  -exchange      EXHF   =        33.54854483
  -V(xc)+E(xc)   XCENC  =       -83.47319752
  PAW double counting   =    100200.93116747  -100099.98402918
  entropy T*S    EENTRO =         0.00013162
  eigenvalues    EBANDS =       -35.32437027
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93228589 eV

  energy without entropy =      -13.93241751  energy(sigma->0) =      -13.93232976
  exchange ACFDT corr.  =        -0.00418485  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7292
    SETDIJ:  cpu time      1.2344: real time      1.2401
    TRIAL :  cpu time     64.8276: real time     65.4279
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1268: real time      0.1284
    --------------------------------------------
      LOOP:  cpu time     66.9140: real time     67.5282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1047512E-03  (-0.6834484E-04)
 number of electron      15.0000000 magnetization      -0.2752867
 augmentation part        0.0005983 magnetization       0.0000844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -733.29825780
  -exchange      EXHF   =        33.54879695
  -V(xc)+E(xc)   XCENC  =       -83.47312163
  PAW double counting   =    100266.68453087  -100165.73745048
  entropy T*S    EENTRO =         0.00015168
  eigenvalues    EBANDS =       -35.30677919
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93239064 eV

  energy without entropy =      -13.93254232  energy(sigma->0) =      -13.93244120
  exchange ACFDT corr.  =        -0.00415761  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7291
    SETDIJ:  cpu time      1.2377: real time      1.2433
    TRIAL :  cpu time     64.8205: real time     65.4166
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1276: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time     66.9113: real time     67.5204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5330287E-04  (-0.3291803E-04)
 number of electron      15.0000000 magnetization      -0.2753011
 augmentation part        0.0006210 magnetization       0.0000854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -733.35795394
  -exchange      EXHF   =        33.54909563
  -V(xc)+E(xc)   XCENC  =       -83.47301690
  PAW double counting   =    100325.90074750  -100224.95372991
  entropy T*S    EENTRO =         0.00017042
  eigenvalues    EBANDS =       -35.24749702
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93244394 eV

  energy without entropy =      -13.93261436  energy(sigma->0) =      -13.93250075
  exchange ACFDT corr.  =        -0.00413442  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7290
    SETDIJ:  cpu time      1.2385: real time      1.2444
    TRIAL :  cpu time     64.9724: real time     65.5727
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1271: real time      0.1284
    --------------------------------------------
      LOOP:  cpu time     67.0629: real time     67.6767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2582473E-04  (-0.1847581E-04)
 number of electron      15.0000000 magnetization      -0.2753139
 augmentation part        0.0006386 magnetization       0.0000860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -733.38482449
  -exchange      EXHF   =        33.54920078
  -V(xc)+E(xc)   XCENC  =       -83.47297785
  PAW double counting   =    100374.70125409  -100273.75426716
  entropy T*S    EENTRO =         0.00018891
  eigenvalues    EBANDS =       -35.22078458
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93246977 eV

  energy without entropy =      -13.93265868  energy(sigma->0) =      -13.93253274
  exchange ACFDT corr.  =        -0.00411309  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7297
    SETDIJ:  cpu time      1.2408: real time      1.2466
    TRIAL :  cpu time     64.8349: real time     65.4329
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1278: real time      0.1291
    --------------------------------------------
      LOOP:  cpu time     66.9291: real time     67.5408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1501224E-04  (-0.1107104E-04)
 number of electron      15.0000000 magnetization      -0.2753251
 augmentation part        0.0006519 magnetization       0.0000865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -733.36767051
  -exchange      EXHF   =        33.54911592
  -V(xc)+E(xc)   XCENC  =       -83.47300827
  PAW double counting   =    100413.30767602  -100312.36068275
  entropy T*S    EENTRO =         0.00020647
  eigenvalues    EBANDS =       -35.23786313
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93248478 eV

  energy without entropy =      -13.93269124  energy(sigma->0) =      -13.93255360
  exchange ACFDT corr.  =        -0.00409250  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7294
    SETDIJ:  cpu time      1.2363: real time      1.2420
    TRIAL :  cpu time     65.2805: real time     65.8812
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.9797: real time     65.5629
    CHARGE:  cpu time      0.1267: real time      0.1281
    --------------------------------------------
      LOOP:  cpu time    132.3482: real time    133.5458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8950796E-05  (-0.6853365E-05)
 number of electron      15.0000000 magnetization      -0.2753353
 augmentation part        0.0006616 magnetization       0.0000869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.06837478
  -Hartree energ DENC   =      -733.34319162
  -exchange      EXHF   =        33.54894797
  -V(xc)+E(xc)   XCENC  =       -83.47305348
  PAW double counting   =    100443.67509722  -100342.72809623
  entropy T*S    EENTRO =         0.00022244
  eigenvalues    EBANDS =       -35.26221003
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93249373 eV

  energy without entropy =      -13.93271617  energy(sigma->0) =      -13.93256788
  exchange ACFDT corr.  =        -0.00407318  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0564


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7855       2 -69.6941       3 -69.7951       4 -69.6932       5 -69.7743
 
 
 
 E-fermi :   3.2612     XC(G=0):  -5.0921     alpha+bet : -8.9779

 Fermi energy:         3.2612187563

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9215      1.00000
      2      -9.9419      1.00000
      3      -8.5521      1.00000
      4      -6.6083      1.00000
      5      -4.1012      1.00000
      6      -1.3854      1.00000
      7       1.9271      1.00000
      8       4.8187     -0.00000
      9       5.3803     -0.00000
     10       7.9511     -0.00000
     11       8.0855     -0.00000
     12      11.9407      0.00000
     13      12.2695      0.00000
     14      16.0075      0.00000
     15      16.0202      0.00000
     16      16.0399      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3103      1.00000
      2      -9.3286      1.00000
      3      -7.9357      1.00000
      4      -5.9851      1.00000
      5      -3.4635      1.00000
      6      -0.7632      1.00000
      7       2.5497      1.00000
      8       5.3492     -0.00000
      9       5.8909     -0.00000
     10       8.4185     -0.00000
     11       8.5430     -0.00000
     12      10.5916      0.00000
     13      11.2095      0.00000
     14      12.3383      0.00000
     15      12.4434      0.00000
     16      12.9109      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3103      1.00000
      2      -9.3286      1.00000
      3      -7.9357      1.00000
      4      -5.9851      1.00000
      5      -3.4635      1.00000
      6      -0.7632      1.00000
      7       2.5497      1.00000
      8       5.3492     -0.00000
      9       5.8909     -0.00000
     10       8.4185     -0.00000
     11       8.5430     -0.00000
     12      10.5916      0.00000
     13      11.2095      0.00000
     14      12.3383      0.00000
     15      12.4434      0.00000
     16      12.9109      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3103      1.00000
      2      -9.3286      1.00000
      3      -7.9357      1.00000
      4      -5.9851      1.00000
      5      -3.4635      1.00000
      6      -0.7632      1.00000
      7       2.5497      1.00000
      8       5.3492     -0.00000
      9       5.8909     -0.00000
     10       8.4185     -0.00000
     11       8.5430     -0.00000
     12      10.5916      0.00000
     13      11.2095      0.00000
     14      12.3383      0.00000
     15      12.4434      0.00000
     16      12.9109      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4755      1.00000
      2      -7.4868      1.00000
      3      -6.0854      1.00000
      4      -4.1190      1.00000
      5      -1.5795      1.00000
      6       1.0407      1.00000
      7       3.8352     -0.00019
      8       4.7550     -0.00000
      9       5.5358     -0.00000
     10       6.6151     -0.00000
     11       7.1397     -0.00000
     12       7.4746     -0.00000
     13       8.4355     -0.00000
     14       9.9226      0.00000
     15      10.1824      0.00000
     16      10.5611      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4755      1.00000
      2      -7.4868      1.00000
      3      -6.0854      1.00000
      4      -4.1190      1.00000
      5      -1.5795      1.00000
      6       1.0407      1.00000
      7       3.8352     -0.00019
      8       4.7550     -0.00000
      9       5.5358     -0.00000
     10       6.6151     -0.00000
     11       7.1397     -0.00000
     12       7.4746     -0.00000
     13       8.4355     -0.00000
     14       9.9226      0.00000
     15      10.1824      0.00000
     16      10.5611      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4755      1.00000
      2      -7.4868      1.00000
      3      -6.0854      1.00000
      4      -4.1190      1.00000
      5      -1.5795      1.00000
      6       1.0407      1.00000
      7       3.8352     -0.00019
      8       4.7550     -0.00000
      9       5.5358     -0.00000
     10       6.6151     -0.00000
     11       7.1397     -0.00000
     12       7.4746     -0.00000
     13       8.4355     -0.00000
     14       9.9226      0.00000
     15      10.1824      0.00000
     16      10.5611      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4065      1.00000
      2      -4.4072      1.00000
      3      -3.0079      1.00000
      4      -1.1539      1.00000
      5      -1.0817      1.00000
      6      -0.1618      1.00000
      7       1.1413      1.00000
      8       2.0857      1.00000
      9       3.4430     -0.01361
     10       4.2075     -0.00000
     11       5.7953     -0.00000
     12       7.1857     -0.00000
     13       8.0685     -0.00000
     14       9.5537      0.00000
     15       9.9686      0.00000
     16      10.5423      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4065      1.00000
      2      -4.4072      1.00000
      3      -3.0079      1.00000
      4      -1.1539      1.00000
      5      -1.0817      1.00000
      6      -0.1618      1.00000
      7       1.1413      1.00000
      8       2.0857      1.00000
      9       3.4430     -0.01361
     10       4.2075     -0.00000
     11       5.7954     -0.00000
     12       7.1857     -0.00000
     13       8.0685     -0.00000
     14       9.5537      0.00000
     15       9.9686      0.00000
     16      10.5005      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4065      1.00000
      2      -4.4072      1.00000
      3      -3.0079      1.00000
      4      -1.1539      1.00000
      5      -1.0817      1.00000
      6      -0.1618      1.00000
      7       1.1413      1.00000
      8       2.0857      1.00000
      9       3.4430     -0.01361
     10       4.2075     -0.00000
     11       5.7954     -0.00000
     12       7.1857     -0.00000
     13       8.0685     -0.00000
     14       9.5537      0.00000
     15       9.9686      0.00000
     16      10.4564      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0878      1.00000
      2      -8.1017      1.00000
      3      -6.7029      1.00000
      4      -4.7410      1.00000
      5      -2.2004      1.00000
      6       0.4595      1.00000
      7       3.6919     -0.00473
      8       6.2327     -0.00000
      9       6.8354     -0.00000
     10       7.8134     -0.00000
     11       7.9245     -0.00000
     12       8.5585     -0.00000
     13       8.7469      0.00000
     14       9.5523      0.00000
     15       9.7452      0.00000
     16       9.7944      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0878      1.00000
      2      -8.1017      1.00000
      3      -6.7029      1.00000
      4      -4.7410      1.00000
      5      -2.2004      1.00000
      6       0.4595      1.00000
      7       3.6919     -0.00473
      8       6.2327     -0.00000
      9       6.8354     -0.00000
     10       7.8134     -0.00000
     11       7.9245     -0.00000
     12       8.5585     -0.00000
     13       8.7469      0.00000
     14       9.5523      0.00000
     15       9.7452      0.00000
     16       9.7897      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0878      1.00000
      2      -8.1017      1.00000
      3      -6.7029      1.00000
      4      -4.7410      1.00000
      5      -2.2004      1.00000
      6       0.4595      1.00000
      7       3.6919     -0.00473
      8       6.2327     -0.00000
      9       6.8354     -0.00000
     10       7.8134     -0.00000
     11       7.9245     -0.00000
     12       8.5585     -0.00000
     13       8.7469      0.00000
     14       9.5523      0.00000
     15       9.7451      0.00000
     16       9.7934      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -5.6441      1.00000
      3      -4.2387      1.00000
      4      -2.2739      1.00000
      5       0.1932      1.00000
      6       1.7962      1.00000
      7       2.6161      1.00003
      8       3.4577     -0.02312
      9       4.4278     -0.00000
     10       5.5897     -0.00000
     11       6.1337     -0.00000
     12       6.4638     -0.00000
     13       7.1519     -0.00000
     14       8.2007     -0.00000
     15       8.6245     -0.00000
     16       8.9979      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -5.6441      1.00000
      3      -4.2387      1.00000
      4      -2.2739      1.00000
      5       0.1932      1.00000
      6       1.7962      1.00000
      7       2.6161      1.00003
      8       3.4577     -0.02312
      9       4.4278     -0.00000
     10       5.5897     -0.00000
     11       6.1337     -0.00000
     12       6.4638     -0.00000
     13       7.1519     -0.00000
     14       8.2005     -0.00000
     15       8.6261     -0.00000
     16       8.9979      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -5.6441      1.00000
      3      -4.2387      1.00000
      4      -2.2739      1.00000
      5       0.1932      1.00000
      6       1.7962      1.00000
      7       2.6161      1.00003
      8       3.4577     -0.02313
      9       4.4278     -0.00000
     10       5.5897     -0.00000
     11       6.1337     -0.00000
     12       6.4638     -0.00000
     13       7.1519     -0.00000
     14       8.2004     -0.00000
     15       8.6312     -0.00000
     16       8.9979      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -5.6441      1.00000
      3      -4.2387      1.00000
      4      -2.2739      1.00000
      5       0.1932      1.00000
      6       1.7962      1.00000
      7       2.6161      1.00003
      8       3.4577     -0.02312
      9       4.4278     -0.00000
     10       5.5897     -0.00000
     11       6.1337     -0.00000
     12       6.4638     -0.00000
     13       7.1519     -0.00000
     14       8.2005     -0.00000
     15       8.6248     -0.00000
     16       8.9979      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -5.6441      1.00000
      3      -4.2387      1.00000
      4      -2.2739      1.00000
      5       0.1932      1.00000
      6       1.7962      1.00000
      7       2.6161      1.00003
      8       3.4577     -0.02313
      9       4.4278     -0.00000
     10       5.5897     -0.00000
     11       6.1337     -0.00000
     12       6.4638     -0.00000
     13       7.1519     -0.00000
     14       8.2004     -0.00000
     15       8.6243     -0.00000
     16       8.9979      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6385      1.00000
      2      -5.6441      1.00000
      3      -4.2387      1.00000
      4      -2.2739      1.00000
      5       0.1932      1.00000
      6       1.7962      1.00000
      7       2.6161      1.00003
      8       3.4577     -0.02312
      9       4.4278     -0.00000
     10       5.5897     -0.00000
     11       6.1337     -0.00000
     12       6.4638     -0.00000
     13       7.1519     -0.00000
     14       8.2007     -0.00000
     15       8.6258     -0.00000
     16       8.9979      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9713      1.00000
      2      -2.9346      1.00000
      3      -1.9825      1.00000
      4      -1.9510      1.00000
      5      -0.8329      1.00000
      6      -0.4067      1.00000
      7       1.1567      1.00000
      8       2.0132      1.00000
      9       3.9227     -0.00002
     10       4.0837     -0.00000
     11       5.2988     -0.00000
     12       6.2571     -0.00000
     13       6.5125     -0.00000
     14       7.0121     -0.00000
     15       7.8933     -0.00000
     16       9.1694      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9713      1.00000
      2      -2.9346      1.00000
      3      -1.9825      1.00000
      4      -1.9510      1.00000
      5      -0.8329      1.00000
      6      -0.4067      1.00000
      7       1.1567      1.00000
      8       2.0132      1.00000
      9       3.9227     -0.00002
     10       4.0837     -0.00000
     11       5.2988     -0.00000
     12       6.2571     -0.00000
     13       6.5125     -0.00000
     14       7.0121     -0.00000
     15       7.8933     -0.00000
     16       9.1694      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9713      1.00000
      2      -2.9346      1.00000
      3      -1.9825      1.00000
      4      -1.9510      1.00000
      5      -0.8329      1.00000
      6      -0.4067      1.00000
      7       1.1567      1.00000
      8       2.0132      1.00000
      9       3.9227     -0.00002
     10       4.0837     -0.00000
     11       5.2988     -0.00000
     12       6.2571     -0.00000
     13       6.5125     -0.00000
     14       7.0121     -0.00000
     15       7.8933     -0.00000
     16       9.1694      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5713      1.00000
      2      -2.5832      1.00000
      3      -1.2076      1.00000
      4       0.5550      1.00000
      5       0.6823      1.00000
      6       0.7037      1.00000
      7       1.4725      1.00000
      8       1.6899      1.00000
      9       2.8118      1.00334
     10       2.9297      1.02045
     11       4.3042     -0.00000
     12       4.9970     -0.00000
     13       5.6900     -0.00000
     14       5.9937     -0.00000
     15       7.6322     -0.00000
     16       7.6537     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5713      1.00000
      2      -2.5832      1.00000
      3      -1.2076      1.00000
      4       0.5550      1.00000
      5       0.6824      1.00000
      6       0.7037      1.00000
      7       1.4725      1.00000
      8       1.6899      1.00000
      9       2.8118      1.00334
     10       2.9297      1.02045
     11       4.3042     -0.00000
     12       4.9970     -0.00000
     13       5.6900     -0.00000
     14       5.9937     -0.00000
     15       7.6322     -0.00000
     16       7.6537     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5713      1.00000
      2      -2.5832      1.00000
      3      -1.2076      1.00000
      4       0.5550      1.00000
      5       0.6824      1.00000
      6       0.7037      1.00000
      7       1.4725      1.00000
      8       1.6899      1.00000
      9       2.8118      1.00334
     10       2.9297      1.02045
     11       4.3042     -0.00000
     12       4.9970     -0.00000
     13       5.6900     -0.00000
     14       5.9937     -0.00000
     15       7.6322     -0.00000
     16       7.6537     -0.00000
 Fermi energy:         3.2612187563

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0144      1.00000
      2     -10.0774      1.00000
      3      -8.6479      1.00000
      4      -6.7337      1.00000
      5      -4.2027      1.00000
      6      -1.5658      1.00000
      7       1.8423      1.00000
      8       4.7513     -0.00000
      9       5.3561     -0.00000
     10       7.9128     -0.00000
     11       8.0349     -0.00000
     12      11.8890      0.00000
     13      12.2294      0.00000
     14      15.9481      0.00000
     15      15.9569      0.00000
     16      15.9694      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4043      1.00000
      2      -9.4667      1.00000
      3      -8.0334      1.00000
      4      -6.1142      1.00000
      5      -3.5685      1.00000
      6      -0.9519      1.00000
      7       2.4620      1.00000
      8       5.2784     -0.00000
      9       5.8669     -0.00000
     10       8.3769     -0.00000
     11       8.4969     -0.00000
     12      10.5131      0.00000
     13      11.0883      0.00000
     14      12.2660      0.00000
     15      12.3845      0.00000
     16      12.8584      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4043      1.00000
      2      -9.4667      1.00000
      3      -8.0334      1.00000
      4      -6.1142      1.00000
      5      -3.5685      1.00000
      6      -0.9519      1.00000
      7       2.4620      1.00000
      8       5.2784     -0.00000
      9       5.8669     -0.00000
     10       8.3769     -0.00000
     11       8.4969     -0.00000
     12      10.5131      0.00000
     13      11.0883      0.00000
     14      12.2660      0.00000
     15      12.3845      0.00000
     16      12.8584      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4043      1.00000
      2      -9.4667      1.00000
      3      -8.0334      1.00000
      4      -6.1142      1.00000
      5      -3.5685      1.00000
      6      -0.9519      1.00000
      7       2.4620      1.00000
      8       5.2784     -0.00000
      9       5.8669     -0.00000
     10       8.3769     -0.00000
     11       8.4969     -0.00000
     12      10.5131      0.00000
     13      11.0883      0.00000
     14      12.2660      0.00000
     15      12.3845      0.00000
     16      12.8584      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5731      1.00000
      2      -7.6335      1.00000
      3      -6.1881      1.00000
      4      -4.2577      1.00000
      5      -1.6877      1.00000
      6       0.8516      1.00000
      7       3.7543     -0.00134
      8       4.5975     -0.00000
      9       5.3714     -0.00000
     10       6.5228     -0.00000
     11       7.0560     -0.00000
     12       7.4381     -0.00000
     13       8.3086     -0.00000
     14       9.8794      0.00000
     15      10.1084      0.00000
     16      10.4983      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5731      1.00000
      2      -7.6335      1.00000
      3      -6.1881      1.00000
      4      -4.2577      1.00000
      5      -1.6877      1.00000
      6       0.8516      1.00000
      7       3.7543     -0.00134
      8       4.5975     -0.00000
      9       5.3714     -0.00000
     10       6.5228     -0.00000
     11       7.0560     -0.00000
     12       7.4381     -0.00000
     13       8.3086     -0.00000
     14       9.8794      0.00000
     15      10.1084      0.00000
     16      10.4983      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5731      1.00000
      2      -7.6335      1.00000
      3      -6.1881      1.00000
      4      -4.2577      1.00000
      5      -1.6877      1.00000
      6       0.8516      1.00000
      7       3.7543     -0.00134
      8       4.5975     -0.00000
      9       5.3714     -0.00000
     10       6.5228     -0.00000
     11       7.0560     -0.00000
     12       7.4381     -0.00000
     13       8.3086     -0.00000
     14       9.8794      0.00000
     15      10.1084      0.00000
     16      10.4983      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5108      1.00000
      2      -4.5710      1.00000
      3      -3.1166      1.00000
      4      -1.2836      1.00000
      5      -1.2009      1.00000
      6      -0.3217      1.00000
      7       1.0560      1.00000
      8       1.8992      1.00000
      9       3.2674      0.47685
     10       3.9971     -0.00000
     11       5.6820     -0.00000
     12       7.0933     -0.00000
     13       7.9168     -0.00000
     14       9.4858      0.00000
     15       9.9399      0.00000
     16      10.2301      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5108      1.00000
      2      -4.5710      1.00000
      3      -3.1166      1.00000
      4      -1.2836      1.00000
      5      -1.2009      1.00000
      6      -0.3217      1.00000
      7       1.0560      1.00000
      8       1.8992      1.00000
      9       3.2674      0.47684
     10       3.9971     -0.00000
     11       5.6820     -0.00000
     12       7.0933     -0.00000
     13       7.9168     -0.00000
     14       9.4858      0.00000
     15       9.9398      0.00000
     16      10.2307      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5108      1.00000
      2      -4.5710      1.00000
      3      -3.1166      1.00000
      4      -1.2836      1.00000
      5      -1.2009      1.00000
      6      -0.3217      1.00000
      7       1.0560      1.00000
      8       1.8992      1.00000
      9       3.2674      0.47688
     10       3.9971     -0.00000
     11       5.6820     -0.00000
     12       7.0933     -0.00000
     13       7.9168     -0.00000
     14       9.4858      0.00000
     15       9.9398      0.00000
     16      10.3110      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1839      1.00000
      2      -8.2451      1.00000
      3      -6.8039      1.00000
      4      -4.8765      1.00000
      5      -2.3097      1.00000
      6       0.2616      1.00000
      7       3.6000     -0.01875
      8       6.1457     -0.00000
      9       6.8155     -0.00000
     10       7.7339     -0.00000
     11       7.8496     -0.00000
     12       8.4046     -0.00000
     13       8.5974     -0.00000
     14       9.4946      0.00000
     15       9.6701      0.00000
     16       9.7186      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1839      1.00000
      2      -8.2451      1.00000
      3      -6.8039      1.00000
      4      -4.8765      1.00000
      5      -2.3097      1.00000
      6       0.2616      1.00000
      7       3.6000     -0.01875
      8       6.1457     -0.00000
      9       6.8155     -0.00000
     10       7.7339     -0.00000
     11       7.8496     -0.00000
     12       8.4046     -0.00000
     13       8.5974     -0.00000
     14       9.4946      0.00000
     15       9.6701      0.00000
     16       9.7188      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1839      1.00000
      2      -8.2451      1.00000
      3      -6.8039      1.00000
      4      -4.8765      1.00000
      5      -2.3097      1.00000
      6       0.2616      1.00000
      7       3.6000     -0.01875
      8       6.1457     -0.00000
      9       6.8155     -0.00000
     10       7.7339     -0.00000
     11       7.8496     -0.00000
     12       8.4046     -0.00000
     13       8.5974     -0.00000
     14       9.4946      0.00000
     15       9.6702      0.00000
     16       9.7275      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7388      1.00000
      2      -5.7981      1.00000
      3      -4.3433      1.00000
      4      -2.4148      1.00000
      5       0.0961      1.00000
      6       1.7088      1.00000
      7       2.4950      1.00000
      8       3.1587      0.87310
      9       4.3150     -0.00000
     10       5.5023     -0.00000
     11       5.9935     -0.00000
     12       6.3314     -0.00000
     13       7.0271     -0.00000
     14       8.1247     -0.00000
     15       8.5206     -0.00000
     16       8.9644      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7388      1.00000
      2      -5.7981      1.00000
      3      -4.3433      1.00000
      4      -2.4148      1.00000
      5       0.0961      1.00000
      6       1.7088      1.00000
      7       2.4950      1.00000
      8       3.1587      0.87307
      9       4.3150     -0.00000
     10       5.5023     -0.00000
     11       5.9935     -0.00000
     12       6.3314     -0.00000
     13       7.0271     -0.00000
     14       8.1247     -0.00000
     15       8.5267     -0.00000
     16       8.9644      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7388      1.00000
      2      -5.7981      1.00000
      3      -4.3433      1.00000
      4      -2.4148      1.00000
      5       0.0961      1.00000
      6       1.7088      1.00000
      7       2.4950      1.00000
      8       3.1587      0.87312
      9       4.3150     -0.00000
     10       5.5023     -0.00000
     11       5.9935     -0.00000
     12       6.3314     -0.00000
     13       7.0271     -0.00000
     14       8.1247     -0.00000
     15       8.5235     -0.00000
     16       8.9644      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7388      1.00000
      2      -5.7981      1.00000
      3      -4.3433      1.00000
      4      -2.4148      1.00000
      5       0.0961      1.00000
      6       1.7088      1.00000
      7       2.4950      1.00000
      8       3.1587      0.87311
      9       4.3150     -0.00000
     10       5.5023     -0.00000
     11       5.9935     -0.00000
     12       6.3314     -0.00000
     13       7.0271     -0.00000
     14       8.1247     -0.00000
     15       8.5282     -0.00000
     16       8.9644      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7388      1.00000
      2      -5.7981      1.00000
      3      -4.3433      1.00000
      4      -2.4148      1.00000
      5       0.0961      1.00000
      6       1.7088      1.00000
      7       2.4950      1.00000
      8       3.1587      0.87311
      9       4.3150     -0.00000
     10       5.5023     -0.00000
     11       5.9935     -0.00000
     12       6.3314     -0.00000
     13       7.0271     -0.00000
     14       8.1247     -0.00000
     15       8.5201     -0.00000
     16       8.9645      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7388      1.00000
      2      -5.7981      1.00000
      3      -4.3433      1.00000
      4      -2.4148      1.00000
      5       0.0961      1.00000
      6       1.7088      1.00000
      7       2.4950      1.00000
      8       3.1587      0.87308
      9       4.3150     -0.00000
     10       5.5023     -0.00000
     11       5.9935     -0.00000
     12       6.3314     -0.00000
     13       7.0271     -0.00000
     14       8.1248     -0.00000
     15       8.5208     -0.00000
     16       8.9645      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0797      1.00000
      2      -3.0356      1.00000
      3      -2.1420      1.00000
      4      -2.1297      1.00000
      5      -0.9356      1.00000
      6      -0.5140      1.00000
      7       1.0662      1.00000
      8       1.7967      1.00000
      9       3.8082     -0.00038
     10       3.9786     -0.00000
     11       5.2092     -0.00000
     12       6.1323     -0.00000
     13       6.3167     -0.00000
     14       6.8004     -0.00000
     15       7.8071     -0.00000
     16       9.0736      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0797      1.00000
      2      -3.0356      1.00000
      3      -2.1420      1.00000
      4      -2.1297      1.00000
      5      -0.9356      1.00000
      6      -0.5140      1.00000
      7       1.0662      1.00000
      8       1.7967      1.00000
      9       3.8082     -0.00038
     10       3.9786     -0.00000
     11       5.2092     -0.00000
     12       6.1323     -0.00000
     13       6.3167     -0.00000
     14       6.8004     -0.00000
     15       7.8071     -0.00000
     16       9.0727      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0797      1.00000
      2      -3.0356      1.00000
      3      -2.1420      1.00000
      4      -2.1297      1.00000
      5      -0.9356      1.00000
      6      -0.5140      1.00000
      7       1.0662      1.00000
      8       1.7967      1.00000
      9       3.8082     -0.00038
     10       3.9785     -0.00000
     11       5.2092     -0.00000
     12       6.1323     -0.00000
     13       6.3167     -0.00000
     14       6.8004     -0.00000
     15       7.8071     -0.00000
     16       9.0732      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6726      1.00000
      2      -2.7420      1.00000
      3      -1.3100      1.00000
      4       0.4298      1.00000
      5       0.5888      1.00000
      6       0.6071      1.00000
      7       1.3532      1.00000
      8       1.5396      1.00000
      9       2.7266      1.00052
     10       2.8279      1.00452
     11       4.1352     -0.00000
     12       4.8728     -0.00000
     13       5.5267     -0.00000
     14       5.7926     -0.00000
     15       7.5170     -0.00000
     16       7.5530     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6726      1.00000
      2      -2.7420      1.00000
      3      -1.3100      1.00000
      4       0.4298      1.00000
      5       0.5888      1.00000
      6       0.6071      1.00000
      7       1.3532      1.00000
      8       1.5396      1.00000
      9       2.7266      1.00052
     10       2.8279      1.00452
     11       4.1352     -0.00000
     12       4.8728     -0.00000
     13       5.5267     -0.00000
     14       5.7926     -0.00000
     15       7.5170     -0.00000
     16       7.5530     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6726      1.00000
      2      -2.7420      1.00000
      3      -1.3100      1.00000
      4       0.4298      1.00000
      5       0.5888      1.00000
      6       0.6071      1.00000
      7       1.3532      1.00000
      8       1.5396      1.00000
      9       2.7266      1.00052
     10       2.8279      1.00452
     11       4.1352     -0.00000
     12       4.8728     -0.00000
     13       5.5267     -0.00000
     14       5.7926     -0.00000
     15       7.5170     -0.00000
     16       7.5530     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.762  23.485   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880  -0.000   0.000   5.465  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.468  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.465
  0.000   0.000   5.465  -0.000   0.000  15.755   0.000   0.000
 -0.008  -0.014  -0.000   5.468  -0.000   0.000  15.763  -0.000
  0.000   0.000   0.000  -0.000   5.465   0.000  -0.000  15.755
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 13.764  23.489  -0.000  -0.005  -0.000  -0.000  -0.016  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.760  -0.000   0.000
 -0.010  -0.016  -0.000   5.470  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.566 -61.731  -0.000   0.099   0.000   0.000  -0.053  -0.000
-61.731  32.974   0.000  -0.061  -0.000  -0.000   0.030   0.000
 -0.000   0.000   2.136  -0.000  -0.000  -0.331   0.000   0.000
  0.099  -0.061  -0.000   1.649   0.000   0.000  -0.254  -0.000
  0.000  -0.000  -0.000   0.000   2.136   0.000  -0.000  -0.331
  0.000  -0.000  -0.331   0.000   0.000   0.051  -0.000  -0.000
 -0.053   0.030   0.000  -0.254  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.331  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -2.266   1.197   0.000   0.366  -0.000  -0.000  -0.052   0.000
  1.197  -0.632  -0.000  -0.194   0.000   0.000   0.027  -0.000
  0.000  -0.000  -0.024   0.000  -0.000   0.004  -0.000   0.000
  0.366  -0.194   0.000  -0.032   0.000  -0.000   0.005  -0.000
 -0.000   0.000  -0.000   0.000  -0.024   0.000  -0.000   0.004
 -0.000   0.000   0.004  -0.000   0.000  -0.001   0.000  -0.000
 -0.052   0.027  -0.000   0.005  -0.000   0.000  -0.001   0.000
  0.000  -0.000   0.000  -0.000   0.004  -0.000   0.000  -0.001


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


    FORLOC:  cpu time      0.0018: real time      0.0019
    FORHF :  cpu time     44.5908: real time     44.9324
    FORNL :  cpu time      0.3889: real time      0.3945
    FORCOR:  cpu time      1.9558: real time      1.9680
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.293E-05 0.409E-06 0.186E+03   0.425E-13 0.252E-13 -.184E+03   0.387E-05 -.990E-06 -.151E+01
   0.283E-05 -.291E-05 0.935E+02   0.830E-14 0.534E-14 -.939E+02   -.400E-05 0.192E-05 0.418E+00
   0.343E-05 0.992E-06 0.949E+00   -.159E-12 -.910E-13 -.920E+00   -.189E-05 0.487E-06 -.906E-01
   -.584E-05 -.483E-06 -.926E+02   0.151E-12 0.917E-13 0.931E+02   0.393E-05 0.347E-06 -.571E+00
   0.498E-05 -.438E-05 -.188E+03   -.532E-13 -.281E-13 0.186E+03   -.547E-05 0.513E-05 0.179E+01
 -----------------------------------------------------------------------------------------------
   0.275E-05 -.667E-05 -.184E-01   -.971E-14 0.313E-14 0.568E-13   -.356E-05 0.690E-05 0.285E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000001      0.178867
      0.00000      0.00000      2.33462        -0.000000     -0.000001     -0.034120
      1.42873      0.82488      4.63920         0.000002      0.000001     -0.061259
      2.85746      1.64976      6.92609        -0.000001     -0.000000     -0.037483
      0.00000      0.00000      9.21515        -0.000001      0.000000     -0.046005
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.010881


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93249373 eV

  energy  without entropy=      -13.93271617  energy(sigma->0) =      -13.93256788
 
 d Force = 0.4642779E-02[ 0.410E-02, 0.519E-02]  d Energy = 0.4809338E-02-0.167E-03
 d Force =-0.6303893E+01[-0.632E+01,-0.629E+01]  d Ewald  =-0.6303896E+01 0.273E-05


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


    POTLOK:  cpu time      1.9679: real time      1.9804


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.407E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  20.0175
 eigenvalue spectrum of G is 20.0175


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


    WAVPRE:  cpu time      0.0064: real time      0.0565
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0332: real time      0.0334
    POTLOK:  cpu time      1.9654: real time      1.9785
    EDDIAG:  cpu time     64.6609: real time     65.2436
    CHARGE:  cpu time      0.1267: real time      0.1280
 writing wavefunctions
     LOOP+:  cpu time   1187.4150: real time   1198.5451


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


    POTLOK:  cpu time      0.7233: real time      0.7298
    SETDIJ:  cpu time      1.2456: real time      1.2513
    TRIAL :  cpu time     65.1303: real time     65.7310
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1268: real time      0.1282
    --------------------------------------------
      LOOP:  cpu time     67.2313: real time     67.8462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5011234E-01  (-0.2418833E-01)
 number of electron      15.0000000 magnetization      -0.2749806
 augmentation part       -0.0002420 magnetization      -0.0000304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -738.46220000
  -exchange      EXHF   =        33.57628211
  -V(xc)+E(xc)   XCENC  =       -83.46396822
  PAW double counting   =     99281.22284337   -99180.27854637
  entropy T*S    EENTRO =         0.00052516
  eigenvalues    EBANDS =       -38.18018768
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88237243 eV

  energy without entropy =      -13.88289759  energy(sigma->0) =      -13.88254749
  exchange ACFDT corr.  =        -0.00339660  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7291
    SETDIJ:  cpu time      1.2389: real time      1.2446
    TRIAL :  cpu time     65.0288: real time     65.6264
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1274: real time      0.1287
    --------------------------------------------
      LOOP:  cpu time     67.1200: real time     67.7311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1862256E-01  (-0.1882640E-01)
 number of electron      15.0000000 magnetization      -0.2750264
 augmentation part       -0.0001104 magnetization      -0.0000093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -740.55918881
  -exchange      EXHF   =        33.58814707
  -V(xc)+E(xc)   XCENC  =       -83.45986058
  PAW double counting   =     99259.85842076   -99158.91438079
  entropy T*S    EENTRO =         0.00052269
  eigenvalues    EBANDS =       -36.11750815
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90099499 eV

  energy without entropy =      -13.90151768  energy(sigma->0) =      -13.90116922
  exchange ACFDT corr.  =        -0.00339516  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7297
    SETDIJ:  cpu time      1.2288: real time      1.2343
    TRIAL :  cpu time     64.5289: real time     65.1227
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1267: real time      0.1283
    --------------------------------------------
      LOOP:  cpu time     66.6096: real time     67.2172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1502972E-01  (-0.1242359E-01)
 number of electron      15.0000000 magnetization      -0.2750197
 augmentation part        0.0000362 magnetization       0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -741.84950556
  -exchange      EXHF   =        33.59824600
  -V(xc)+E(xc)   XCENC  =       -83.45641868
  PAW double counting   =     99252.84213171   -99151.89818981
  entropy T*S    EENTRO =         0.00055322
  eigenvalues    EBANDS =       -34.85566140
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91602471 eV

  energy without entropy =      -13.91657793  energy(sigma->0) =      -13.91620912
  exchange ACFDT corr.  =        -0.00335578  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7285
    SETDIJ:  cpu time      1.2370: real time      1.2429
    TRIAL :  cpu time     64.4771: real time     65.0727
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1266: real time      0.1279
    --------------------------------------------
      LOOP:  cpu time     66.5654: real time     67.1744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9629221E-02  (-0.6894952E-02)
 number of electron      15.0000000 magnetization      -0.2750108
 augmentation part        0.0001783 magnetization       0.0000202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -741.70838514
  -exchange      EXHF   =        33.60191933
  -V(xc)+E(xc)   XCENC  =       -83.45525073
  PAW double counting   =     99280.82979020   -99179.88572613
  entropy T*S    EENTRO =         0.00059004
  eigenvalues    EBANDS =       -35.01140503
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92565393 eV

  energy without entropy =      -13.92624397  energy(sigma->0) =      -13.92585061
  exchange ACFDT corr.  =        -0.00329303  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7295
    SETDIJ:  cpu time      1.2371: real time      1.2427
    TRIAL :  cpu time     64.6753: real time     65.2693
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1273: real time      0.1287
    --------------------------------------------
      LOOP:  cpu time     66.7650: real time     67.3724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5259152E-02  (-0.3549711E-02)
 number of electron      15.0000000 magnetization      -0.2750566
 augmentation part        0.0003076 magnetization       0.0000302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -741.15660872
  -exchange      EXHF   =        33.60150008
  -V(xc)+E(xc)   XCENC  =       -83.45548646
  PAW double counting   =     99350.46562674   -99249.52126149
  entropy T*S    EENTRO =         0.00061910
  eigenvalues    EBANDS =       -35.56812363
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93091309 eV

  energy without entropy =      -13.93153218  energy(sigma->0) =      -13.93111945
  exchange ACFDT corr.  =        -0.00324467  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7284
    SETDIJ:  cpu time      1.2361: real time      1.2419
    TRIAL :  cpu time     64.6704: real time     65.2660
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1274: real time      0.1288
    --------------------------------------------
      LOOP:  cpu time     66.7577: real time     67.3671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2739517E-02  (-0.2063859E-02)
 number of electron      15.0000000 magnetization      -0.2751135
 augmentation part        0.0004210 magnetization       0.0000379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -740.99509876
  -exchange      EXHF   =        33.60016435
  -V(xc)+E(xc)   XCENC  =       -83.45598508
  PAW double counting   =     99455.99233006   -99355.04776973
  entropy T*S    EENTRO =         0.00064778
  eigenvalues    EBANDS =       -35.73076289
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93365260 eV

  energy without entropy =      -13.93430038  energy(sigma->0) =      -13.93386853
  exchange ACFDT corr.  =        -0.00329348  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7296
    SETDIJ:  cpu time      1.2314: real time      1.2370
    TRIAL :  cpu time     64.7187: real time     65.3157
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1268: real time      0.1285
    --------------------------------------------
      LOOP:  cpu time     66.8018: real time     67.4128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554941E-02  (-0.1021610E-02)
 number of electron      15.0000000 magnetization      -0.2751369
 augmentation part        0.0005164 magnetization       0.0000433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -741.13419442
  -exchange      EXHF   =        33.59913373
  -V(xc)+E(xc)   XCENC  =       -83.45634418
  PAW double counting   =     99582.04045383   -99481.09576140
  entropy T*S    EENTRO =         0.00068240
  eigenvalues    EBANDS =       -35.59199323
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93520754 eV

  energy without entropy =      -13.93588994  energy(sigma->0) =      -13.93543501
  exchange ACFDT corr.  =        -0.00326819  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7289
    SETDIJ:  cpu time      1.2333: real time      1.2393
    TRIAL :  cpu time     65.3462: real time     65.9476
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1271: real time      0.1285
    --------------------------------------------
      LOOP:  cpu time     67.4313: real time     68.0463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8038370E-03  (-0.6797819E-03)
 number of electron      15.0000000 magnetization      -0.2751353
 augmentation part        0.0005955 magnetization       0.0000474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -741.19290040
  -exchange      EXHF   =        33.59842994
  -V(xc)+E(xc)   XCENC  =       -83.45660160
  PAW double counting   =     99713.29911119   -99612.35440024
  entropy T*S    EENTRO =         0.00072095
  eigenvalues    EBANDS =       -35.53318301
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93601138 eV

  energy without entropy =      -13.93673233  energy(sigma->0) =      -13.93625170
  exchange ACFDT corr.  =        -0.00318268  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7291
    SETDIJ:  cpu time      1.2305: real time      1.2362
    TRIAL :  cpu time     64.9418: real time     65.5469
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1272: real time      0.1285
    --------------------------------------------
      LOOP:  cpu time     67.0242: real time     67.6426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5505780E-03  (-0.3988204E-03)
 number of electron      15.0000000 magnetization      -0.2751287
 augmentation part        0.0006614 magnetization       0.0000503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -741.09591326
  -exchange      EXHF   =        33.59799087
  -V(xc)+E(xc)   XCENC  =       -83.45679341
  PAW double counting   =     99841.63869254   -99740.69408403
  entropy T*S    EENTRO =         0.00075899
  eigenvalues    EBANDS =       -35.63002597
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93656196 eV

  energy without entropy =      -13.93732095  energy(sigma->0) =      -13.93681496
  exchange ACFDT corr.  =        -0.00314918  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7286
    SETDIJ:  cpu time      1.2330: real time      1.2387
    TRIAL :  cpu time     65.4068: real time     66.0117
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1264: real time      0.1279
    --------------------------------------------
      LOOP:  cpu time     67.4902: real time     68.1087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3160787E-03  (-0.2097585E-03)
 number of electron      15.0000000 magnetization      -0.2751316
 augmentation part        0.0007174 magnetization       0.0000527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -741.01198612
  -exchange      EXHF   =        33.59796714
  -V(xc)+E(xc)   XCENC  =       -83.45684262
  PAW double counting   =     99963.98260694   -99863.03810501
  entropy T*S    EENTRO =         0.00079208
  eigenvalues    EBANDS =       -35.71412772
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93687804 eV

  energy without entropy =      -13.93767012  energy(sigma->0) =      -13.93714206
  exchange ACFDT corr.  =        -0.00311369  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7280
    SETDIJ:  cpu time      1.2344: real time      1.2401
    TRIAL :  cpu time     65.4008: real time     66.0043
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1273: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time     67.4862: real time     68.1035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1633757E-03  (-0.1045017E-03)
 number of electron      15.0000000 magnetization      -0.2751449
 augmentation part        0.0007651 magnetization       0.0000541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -741.03670563
  -exchange      EXHF   =        33.59829730
  -V(xc)+E(xc)   XCENC  =       -83.45674790
  PAW double counting   =    100077.70979733   -99976.76538127
  entropy T*S    EENTRO =         0.00081995
  eigenvalues    EBANDS =       -35.68994367
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93704141 eV

  energy without entropy =      -13.93786136  energy(sigma->0) =      -13.93731473
  exchange ACFDT corr.  =        -0.00308311  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7284
    SETDIJ:  cpu time      1.2330: real time      1.2393
    TRIAL :  cpu time     65.0860: real time     65.6871
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1268: real time      0.1281
    --------------------------------------------
      LOOP:  cpu time     67.1701: real time     67.7850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8058563E-04  (-0.5007519E-04)
 number of electron      15.0000000 magnetization      -0.2751590
 augmentation part        0.0008041 magnetization       0.0000550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -741.10878209
  -exchange      EXHF   =        33.59865116
  -V(xc)+E(xc)   XCENC  =       -83.45662906
  PAW double counting   =    100178.80216677  -100077.85787808
  entropy T*S    EENTRO =         0.00084586
  eigenvalues    EBANDS =       -35.61832099
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93712200 eV

  energy without entropy =      -13.93796786  energy(sigma->0) =      -13.93740395
  exchange ACFDT corr.  =        -0.00305798  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7289
    SETDIJ:  cpu time      1.2357: real time      1.2413
    TRIAL :  cpu time     65.4002: real time     66.0018
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1283: real time      0.1297
    --------------------------------------------
      LOOP:  cpu time     67.4890: real time     68.1041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3820533E-04  (-0.2767857E-04)
 number of electron      15.0000000 magnetization      -0.2751682
 augmentation part        0.0008351 magnetization       0.0000556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -741.13938574
  -exchange      EXHF   =        33.59875756
  -V(xc)+E(xc)   XCENC  =       -83.45659307
  PAW double counting   =    100262.64915930  -100161.70489399
  entropy T*S    EENTRO =         0.00087160
  eigenvalues    EBANDS =       -35.58790047
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93716020 eV

  energy without entropy =      -13.93803181  energy(sigma->0) =      -13.93745074
  exchange ACFDT corr.  =        -0.00303495  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7290
    SETDIJ:  cpu time      1.2383: real time      1.2441
    TRIAL :  cpu time     65.5044: real time     66.1098
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1279: real time      0.1293
    --------------------------------------------
      LOOP:  cpu time     67.5951: real time     68.2141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2233386E-04  (-0.1687988E-04)
 number of electron      15.0000000 magnetization      -0.2751758
 augmentation part        0.0008592 magnetization       0.0000558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -741.11718663
  -exchange      EXHF   =        33.59863950
  -V(xc)+E(xc)   XCENC  =       -83.45663908
  PAW double counting   =    100329.81627263  -100228.87201239
  entropy T*S    EENTRO =         0.00089613
  eigenvalues    EBANDS =       -35.60997853
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93718254 eV

  energy without entropy =      -13.93807867  energy(sigma->0) =      -13.93748125
  exchange ACFDT corr.  =        -0.00301225  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7290
    SETDIJ:  cpu time      1.2374: real time      1.2431
    TRIAL :  cpu time     65.4376: real time     66.0378
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1274: real time      0.1287
    --------------------------------------------
      LOOP:  cpu time     67.5269: real time     68.1405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1352816E-04  (-0.1084206E-04)
 number of electron      15.0000000 magnetization      -0.2751847
 augmentation part        0.0008773 magnetization       0.0000560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -741.08751797
  -exchange      EXHF   =        33.59849039
  -V(xc)+E(xc)   XCENC  =       -83.45669808
  PAW double counting   =    100383.65557478  -100282.71132345
  entropy T*S    EENTRO =         0.00091846
  eigenvalues    EBANDS =       -35.63946822
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93719607 eV

  energy without entropy =      -13.93811453  energy(sigma->0) =      -13.93750222
  exchange ACFDT corr.  =        -0.00299073  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7287
    SETDIJ:  cpu time      1.2377: real time      1.2434
    TRIAL :  cpu time     65.5036: real time     66.1101
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.6568: real time     65.2390
    CHARGE:  cpu time      0.1267: real time      0.1280
    --------------------------------------------
      LOOP:  cpu time    132.2493: real time    133.4515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9177107E-05  (-0.7553800E-05)
 number of electron      15.0000000 magnetization      -0.2751942
 augmentation part        0.0008907 magnetization       0.0000560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       443.12146610
  -Hartree energ DENC   =      -741.08180714
  -exchange      EXHF   =        33.59847120
  -V(xc)+E(xc)   XCENC  =       -83.45672397
  PAW double counting   =    100426.75443607  -100325.81018580
  entropy T*S    EENTRO =         0.00093896
  eigenvalues    EBANDS =       -35.64513257
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93720524 eV

  energy without entropy =      -13.93814420  energy(sigma->0) =      -13.93751823
  exchange ACFDT corr.  =        -0.00297123  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0757


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7900       2 -69.7007       3 -69.8117       4 -69.7016       5 -69.7837
 
 
 
 E-fermi :   3.2466     XC(G=0):  -5.0864     alpha+bet : -8.9779

 Fermi energy:         3.2465531227

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9624      1.00000
      2      -9.9904      1.00000
      3      -8.5843      1.00000
      4      -6.6123      1.00000
      5      -4.0856      1.00000
      6      -1.3803      1.00000
      7       1.9509      1.00000
      8       4.8532     -0.00000
      9       5.3985     -0.00000
     10       7.9672     -0.00000
     11       8.1020     -0.00000
     12      11.9498      0.00000
     13      12.2852      0.00000
     14      15.9703      0.00000
     15      15.9781      0.00000
     16      15.9872      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3512      1.00000
      2      -9.3774      1.00000
      3      -7.9681      1.00000
      4      -5.9890      1.00000
      5      -3.4476      1.00000
      6      -0.7575      1.00000
      7       2.5734      1.00001
      8       5.3825     -0.00000
      9       5.9088     -0.00000
     10       8.4318     -0.00000
     11       8.5579     -0.00000
     12      10.5585      0.00000
     13      11.1637      0.00000
     14      12.3133      0.00000
     15      12.4519      0.00000
     16      12.9172      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3512      1.00000
      2      -9.3774      1.00000
      3      -7.9681      1.00000
      4      -5.9890      1.00000
      5      -3.4476      1.00000
      6      -0.7575      1.00000
      7       2.5734      1.00001
      8       5.3825     -0.00000
      9       5.9088     -0.00000
     10       8.4318     -0.00000
     11       8.5579     -0.00000
     12      10.5585      0.00000
     13      11.1637      0.00000
     14      12.3133      0.00000
     15      12.4519      0.00000
     16      12.9172      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3512      1.00000
      2      -9.3774      1.00000
      3      -7.9681      1.00000
      4      -5.9890      1.00000
      5      -3.4476      1.00000
      6      -0.7575      1.00000
      7       2.5734      1.00001
      8       5.3825     -0.00000
      9       5.9088     -0.00000
     10       8.4318     -0.00000
     11       8.5579     -0.00000
     12      10.5585      0.00000
     13      11.1637      0.00000
     14      12.3133      0.00000
     15      12.4519      0.00000
     16      12.9172      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5167      1.00000
      2      -7.5365      1.00000
      3      -6.1184      1.00000
      4      -4.1232      1.00000
      5      -1.5636      1.00000
      6       1.0462      1.00000
      7       3.8251     -0.00016
      8       4.7397     -0.00000
      9       5.4961     -0.00000
     10       6.5903     -0.00000
     11       7.1642     -0.00000
     12       7.4913     -0.00000
     13       8.4297     -0.00000
     14       9.9370      0.00000
     15      10.1991      0.00000
     16      10.5680      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5167      1.00000
      2      -7.5365      1.00000
      3      -6.1184      1.00000
      4      -4.1232      1.00000
      5      -1.5636      1.00000
      6       1.0462      1.00000
      7       3.8251     -0.00016
      8       4.7397     -0.00000
      9       5.4961     -0.00000
     10       6.5903     -0.00000
     11       7.1642     -0.00000
     12       7.4913     -0.00000
     13       8.4297     -0.00000
     14       9.9370      0.00000
     15      10.1991      0.00000
     16      10.5680      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5167      1.00000
      2      -7.5365      1.00000
      3      -6.1184      1.00000
      4      -4.1232      1.00000
      5      -1.5636      1.00000
      6       1.0462      1.00000
      7       3.8251     -0.00016
      8       4.7397     -0.00000
      9       5.4961     -0.00000
     10       6.5903     -0.00000
     11       7.1642     -0.00000
     12       7.4913     -0.00000
     13       8.4297     -0.00000
     14       9.9370      0.00000
     15      10.1991      0.00000
     16      10.5680      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4483      1.00000
      2      -4.4589      1.00000
      3      -3.0425      1.00000
      4      -1.1851      1.00000
      5      -1.1020      1.00000
      6      -0.2102      1.00000
      7       1.1231      1.00000
      8       2.0859      1.00000
      9       3.4386     -0.02139
     10       4.2128     -0.00000
     11       5.8103     -0.00000
     12       7.2083     -0.00000
     13       8.0738     -0.00000
     14       9.5781      0.00000
     15       9.9866      0.00000
     16      10.5449      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4483      1.00000
      2      -4.4589      1.00000
      3      -3.0425      1.00000
      4      -1.1851      1.00000
      5      -1.1020      1.00000
      6      -0.2102      1.00000
      7       1.1231      1.00000
      8       2.0859      1.00000
      9       3.4386     -0.02139
     10       4.2128     -0.00000
     11       5.8103     -0.00000
     12       7.2083     -0.00000
     13       8.0739     -0.00000
     14       9.5781      0.00000
     15       9.9866      0.00000
     16      10.4866      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4483      1.00000
      2      -4.4589      1.00000
      3      -3.0425      1.00000
      4      -1.1851      1.00000
      5      -1.1020      1.00000
      6      -0.2102      1.00000
      7       1.1231      1.00000
      8       2.0859      1.00000
      9       3.4386     -0.02139
     10       4.2128     -0.00000
     11       5.8104     -0.00000
     12       7.2083     -0.00000
     13       8.0739     -0.00000
     14       9.5781      0.00000
     15       9.9866      0.00000
     16      10.4288      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1289      1.00000
      2      -8.1510      1.00000
      3      -6.7357      1.00000
      4      -4.7450      1.00000
      5      -2.1842      1.00000
      6       0.4661      1.00000
      7       3.7135     -0.00234
      8       6.2519     -0.00000
      9       6.8479     -0.00000
     10       7.7825     -0.00000
     11       7.8998     -0.00000
     12       8.5135     -0.00000
     13       8.7011     -0.00000
     14       9.5329      0.00000
     15       9.7438      0.00000
     16       9.8009      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1289      1.00000
      2      -8.1510      1.00000
      3      -6.7357      1.00000
      4      -4.7450      1.00000
      5      -2.1842      1.00000
      6       0.4661      1.00000
      7       3.7135     -0.00234
      8       6.2519     -0.00000
      9       6.8479     -0.00000
     10       7.7825     -0.00000
     11       7.8998     -0.00000
     12       8.5135     -0.00000
     13       8.7011     -0.00000
     14       9.5329      0.00000
     15       9.7438      0.00000
     16       9.7962      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1289      1.00000
      2      -8.1510      1.00000
      3      -6.7357      1.00000
      4      -4.7450      1.00000
      5      -2.1842      1.00000
      6       0.4661      1.00000
      7       3.7135     -0.00234
      8       6.2519     -0.00000
      9       6.8479     -0.00000
     10       7.7825     -0.00000
     11       7.8998     -0.00000
     12       8.5135     -0.00000
     13       8.7011     -0.00000
     14       9.5329      0.00000
     15       9.7438      0.00000
     16       9.7998      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6800      1.00000
      2      -5.6947      1.00000
      3      -4.2725      1.00000
      4      -2.2790      1.00000
      5       0.2046      1.00000
      6       1.7589      1.00000
      7       2.5927      1.00002
      8       3.4348     -0.01809
      9       4.3947     -0.00000
     10       5.5733     -0.00000
     11       6.1217     -0.00000
     12       6.4538     -0.00000
     13       7.1236     -0.00000
     14       8.1846     -0.00000
     15       8.6494     -0.00000
     16       9.0142      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6800      1.00000
      2      -5.6947      1.00000
      3      -4.2725      1.00000
      4      -2.2790      1.00000
      5       0.2046      1.00000
      6       1.7589      1.00000
      7       2.5927      1.00002
      8       3.4348     -0.01809
      9       4.3947     -0.00000
     10       5.5733     -0.00000
     11       6.1217     -0.00000
     12       6.4538     -0.00000
     13       7.1236     -0.00000
     14       8.1845     -0.00000
     15       8.6509     -0.00000
     16       9.0142      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6800      1.00000
      2      -5.6947      1.00000
      3      -4.2725      1.00000
      4      -2.2790      1.00000
      5       0.2046      1.00000
      6       1.7589      1.00000
      7       2.5927      1.00002
      8       3.4348     -0.01809
      9       4.3947     -0.00000
     10       5.5733     -0.00000
     11       6.1217     -0.00000
     12       6.4538     -0.00000
     13       7.1236     -0.00000
     14       8.1844     -0.00000
     15       8.6548     -0.00000
     16       9.0142      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6800      1.00000
      2      -5.6947      1.00000
      3      -4.2725      1.00000
      4      -2.2790      1.00000
      5       0.2046      1.00000
      6       1.7589      1.00000
      7       2.5927      1.00002
      8       3.4348     -0.01809
      9       4.3947     -0.00000
     10       5.5733     -0.00000
     11       6.1217     -0.00000
     12       6.4538     -0.00000
     13       7.1236     -0.00000
     14       8.1845     -0.00000
     15       8.6496     -0.00000
     16       9.0142      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6800      1.00000
      2      -5.6947      1.00000
      3      -4.2725      1.00000
      4      -2.2790      1.00000
      5       0.2046      1.00000
      6       1.7589      1.00000
      7       2.5927      1.00002
      8       3.4348     -0.01809
      9       4.3947     -0.00000
     10       5.5733     -0.00000
     11       6.1217     -0.00000
     12       6.4538     -0.00000
     13       7.1236     -0.00000
     14       8.1844     -0.00000
     15       8.6492     -0.00000
     16       9.0142      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6800      1.00000
      2      -5.6947      1.00000
      3      -4.2725      1.00000
      4      -2.2790      1.00000
      5       0.2046      1.00000
      6       1.7589      1.00000
      7       2.5927      1.00002
      8       3.4348     -0.01809
      9       4.3947     -0.00000
     10       5.5733     -0.00000
     11       6.1217     -0.00000
     12       6.4538     -0.00000
     13       7.1236     -0.00000
     14       8.1847     -0.00000
     15       8.6507     -0.00000
     16       9.0142      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0135      1.00000
      2      -2.9767      1.00000
      3      -2.0370      1.00000
      4      -2.0019      1.00000
      5      -0.8711      1.00000
      6      -0.4392      1.00000
      7       1.1511      1.00000
      8       2.0099      1.00000
      9       3.9298     -0.00001
     10       4.0948     -0.00000
     11       5.2654     -0.00000
     12       6.2434     -0.00000
     13       6.5156     -0.00000
     14       6.9944     -0.00000
     15       7.8639     -0.00000
     16       9.1931      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0135      1.00000
      2      -2.9767      1.00000
      3      -2.0370      1.00000
      4      -2.0019      1.00000
      5      -0.8711      1.00000
      6      -0.4392      1.00000
      7       1.1511      1.00000
      8       2.0099      1.00000
      9       3.9298     -0.00001
     10       4.0948     -0.00000
     11       5.2654     -0.00000
     12       6.2434     -0.00000
     13       6.5156     -0.00000
     14       6.9944     -0.00000
     15       7.8639     -0.00000
     16       9.1931      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0135      1.00000
      2      -2.9767      1.00000
      3      -2.0370      1.00000
      4      -2.0019      1.00000
      5      -0.8711      1.00000
      6      -0.4392      1.00000
      7       1.1511      1.00000
      8       2.0099      1.00000
      9       3.9298     -0.00001
     10       4.0948     -0.00000
     11       5.2654     -0.00000
     12       6.2434     -0.00000
     13       6.5156     -0.00000
     14       6.9944     -0.00000
     15       7.8639     -0.00000
     16       9.1931      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6131      1.00000
      2      -2.6354      1.00000
      3      -1.2432      1.00000
      4       0.5319      1.00000
      5       0.6482      1.00000
      6       0.6649      1.00000
      7       1.4222      1.00000
      8       1.6439      1.00000
      9       2.7927      1.00308
     10       2.8968      1.01658
     11       4.3058     -0.00000
     12       4.9922     -0.00000
     13       5.6889     -0.00000
     14       5.9988     -0.00000
     15       7.6521     -0.00000
     16       7.6666     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6131      1.00000
      2      -2.6354      1.00000
      3      -1.2432      1.00000
      4       0.5319      1.00000
      5       0.6482      1.00000
      6       0.6649      1.00000
      7       1.4222      1.00000
      8       1.6439      1.00000
      9       2.7927      1.00308
     10       2.8968      1.01658
     11       4.3058     -0.00000
     12       4.9922     -0.00000
     13       5.6889     -0.00000
     14       5.9988     -0.00000
     15       7.6521     -0.00000
     16       7.6666     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6131      1.00000
      2      -2.6354      1.00000
      3      -1.2432      1.00000
      4       0.5319      1.00000
      5       0.6482      1.00000
      6       0.6649      1.00000
      7       1.4222      1.00000
      8       1.6439      1.00000
      9       2.7927      1.00308
     10       2.8968      1.01658
     11       4.3058     -0.00000
     12       4.9922     -0.00000
     13       5.6889     -0.00000
     14       5.9988     -0.00000
     15       7.6521     -0.00000
     16       7.6666     -0.00000
 Fermi energy:         3.2465531227

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0539      1.00000
      2     -10.1254      1.00000
      3      -8.6809      1.00000
      4      -6.7343      1.00000
      5      -4.1912      1.00000
      6      -1.5731      1.00000
      7       1.8624      1.00000
      8       4.7842     -0.00000
      9       5.3732     -0.00000
     10       7.9276     -0.00000
     11       8.0503     -0.00000
     12      11.8962      0.00000
     13      12.2450      0.00000
     14      15.9103      0.00000
     15      15.9157      0.00000
     16      15.9276      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4439      1.00000
      2      -9.5149      1.00000
      3      -8.0665      1.00000
      4      -6.1145      1.00000
      5      -3.5569      1.00000
      6      -0.9595      1.00000
      7       2.4816      1.00000
      8       5.3099     -0.00000
      9       5.8838     -0.00000
     10       8.3886     -0.00000
     11       8.5112     -0.00000
     12      10.4814      0.00000
     13      11.0437      0.00000
     14      12.2415      0.00000
     15      12.3917      0.00000
     16      12.8650      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4439      1.00000
      2      -9.5149      1.00000
      3      -8.0665      1.00000
      4      -6.1145      1.00000
      5      -3.5569      1.00000
      6      -0.9595      1.00000
      7       2.4816      1.00000
      8       5.3099     -0.00000
      9       5.8838     -0.00000
     10       8.3886     -0.00000
     11       8.5112     -0.00000
     12      10.4814      0.00000
     13      11.0437      0.00000
     14      12.2415      0.00000
     15      12.3917      0.00000
     16      12.8650      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4439      1.00000
      2      -9.5149      1.00000
      3      -8.0665      1.00000
      4      -6.1145      1.00000
      5      -3.5569      1.00000
      6      -0.9595      1.00000
      7       2.4816      1.00000
      8       5.3099     -0.00000
      9       5.8838     -0.00000
     10       8.3886     -0.00000
     11       8.5112     -0.00000
     12      10.4814      0.00000
     13      11.0437      0.00000
     14      12.2415      0.00000
     15      12.3917      0.00000
     16      12.8650      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6126      1.00000
      2      -7.6820      1.00000
      3      -6.2213      1.00000
      4      -4.2570      1.00000
      5      -1.6758      1.00000
      6       0.8435      1.00000
      7       3.7422     -0.00125
      8       4.5764     -0.00000
      9       5.3370     -0.00000
     10       6.4998     -0.00000
     11       7.0796     -0.00000
     12       7.4539     -0.00000
     13       8.3125     -0.00000
     14       9.8929      0.00000
     15      10.1230      0.00000
     16      10.5078      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6126      1.00000
      2      -7.6820      1.00000
      3      -6.2213      1.00000
      4      -4.2570      1.00000
      5      -1.6758      1.00000
      6       0.8435      1.00000
      7       3.7422     -0.00125
      8       4.5764     -0.00000
      9       5.3370     -0.00000
     10       6.4998     -0.00000
     11       7.0796     -0.00000
     12       7.4539     -0.00000
     13       8.3125     -0.00000
     14       9.8929      0.00000
     15      10.1230      0.00000
     16      10.5078      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6126      1.00000
      2      -7.6820      1.00000
      3      -6.2213      1.00000
      4      -4.2570      1.00000
      5      -1.6758      1.00000
      6       0.8435      1.00000
      7       3.7422     -0.00125
      8       4.5764     -0.00000
      9       5.3370     -0.00000
     10       6.4998     -0.00000
     11       7.0796     -0.00000
     12       7.4539     -0.00000
     13       8.3125     -0.00000
     14       9.8929      0.00000
     15      10.1230      0.00000
     16      10.5078      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5504      1.00000
      2      -4.6203      1.00000
      3      -3.1499      1.00000
      4      -1.3019      1.00000
      5      -1.2227      1.00000
      6      -0.3665      1.00000
      7       1.0396      1.00000
      8       1.8958      1.00000
      9       3.2759      0.37888
     10       3.9910     -0.00000
     11       5.6972     -0.00000
     12       7.1136     -0.00000
     13       7.9160     -0.00000
     14       9.5097      0.00000
     15       9.9567      0.00000
     16      10.1921      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5504      1.00000
      2      -4.6203      1.00000
      3      -3.1499      1.00000
      4      -1.3019      1.00000
      5      -1.2227      1.00000
      6      -0.3665      1.00000
      7       1.0397      1.00000
      8       1.8958      1.00000
      9       3.2759      0.37887
     10       3.9910     -0.00000
     11       5.6972     -0.00000
     12       7.1136     -0.00000
     13       7.9160     -0.00000
     14       9.5097      0.00000
     15       9.9566      0.00000
     16      10.1925      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5504      1.00000
      2      -4.6203      1.00000
      3      -3.1499      1.00000
      4      -1.3019      1.00000
      5      -1.2227      1.00000
      6      -0.3665      1.00000
      7       1.0396      1.00000
      8       1.8958      1.00000
      9       3.2759      0.37891
     10       3.9910     -0.00000
     11       5.6972     -0.00000
     12       7.1136     -0.00000
     13       7.9160     -0.00000
     14       9.5097      0.00000
     15       9.9566      0.00000
     16      10.2683      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2234      1.00000
      2      -8.2934      1.00000
      3      -6.8371      1.00000
      4      -4.8764      1.00000
      5      -2.2979      1.00000
      6       0.2537      1.00000
      7       3.6171     -0.01239
      8       6.1622     -0.00000
      9       6.8278     -0.00000
     10       7.7043     -0.00000
     11       7.8260     -0.00000
     12       8.3617     -0.00000
     13       8.5525     -0.00000
     14       9.4689      0.00000
     15       9.6753      0.00000
     16       9.7262      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2234      1.00000
      2      -8.2934      1.00000
      3      -6.8371      1.00000
      4      -4.8764      1.00000
      5      -2.2979      1.00000
      6       0.2537      1.00000
      7       3.6171     -0.01239
      8       6.1622     -0.00000
      9       6.8278     -0.00000
     10       7.7043     -0.00000
     11       7.8260     -0.00000
     12       8.3617     -0.00000
     13       8.5525     -0.00000
     14       9.4689      0.00000
     15       9.6753      0.00000
     16       9.7265      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2234      1.00000
      2      -8.2934      1.00000
      3      -6.8371      1.00000
      4      -4.8764      1.00000
      5      -2.2979      1.00000
      6       0.2537      1.00000
      7       3.6171     -0.01239
      8       6.1622     -0.00000
      9       6.8278     -0.00000
     10       7.7043     -0.00000
     11       7.8260     -0.00000
     12       8.3617     -0.00000
     13       8.5525     -0.00000
     14       9.4689      0.00000
     15       9.6754      0.00000
     16       9.7343      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7784      1.00000
      2      -5.8472      1.00000
      3      -4.3769      1.00000
      4      -2.4137      1.00000
      5       0.1056      1.00000
      6       1.6733      1.00000
      7       2.4683      1.00000
      8       3.1250      0.91912
      9       4.2843     -0.00000
     10       5.4855     -0.00000
     11       5.9889     -0.00000
     12       6.3197     -0.00000
     13       7.0015     -0.00000
     14       8.1103     -0.00000
     15       8.5416     -0.00000
     16       8.9797      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7784      1.00000
      2      -5.8472      1.00000
      3      -4.3769      1.00000
      4      -2.4137      1.00000
      5       0.1056      1.00000
      6       1.6733      1.00000
      7       2.4683      1.00000
      8       3.1250      0.91911
      9       4.2843     -0.00000
     10       5.4855     -0.00000
     11       5.9889     -0.00000
     12       6.3197     -0.00000
     13       7.0015     -0.00000
     14       8.1103     -0.00000
     15       8.5465     -0.00000
     16       8.9797      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7784      1.00000
      2      -5.8472      1.00000
      3      -4.3769      1.00000
      4      -2.4137      1.00000
      5       0.1056      1.00000
      6       1.6733      1.00000
      7       2.4683      1.00000
      8       3.1250      0.91914
      9       4.2843     -0.00000
     10       5.4855     -0.00000
     11       5.9889     -0.00000
     12       6.3197     -0.00000
     13       7.0015     -0.00000
     14       8.1103     -0.00000
     15       8.5441     -0.00000
     16       8.9797      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7784      1.00000
      2      -5.8472      1.00000
      3      -4.3769      1.00000
      4      -2.4137      1.00000
      5       0.1056      1.00000
      6       1.6733      1.00000
      7       2.4683      1.00000
      8       3.1250      0.91913
      9       4.2843     -0.00000
     10       5.4855     -0.00000
     11       5.9889     -0.00000
     12       6.3197     -0.00000
     13       7.0015     -0.00000
     14       8.1103     -0.00000
     15       8.5477     -0.00000
     16       8.9797      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7784      1.00000
      2      -5.8472      1.00000
      3      -4.3769      1.00000
      4      -2.4137      1.00000
      5       0.1056      1.00000
      6       1.6733      1.00000
      7       2.4683      1.00000
      8       3.1250      0.91913
      9       4.2843     -0.00000
     10       5.4855     -0.00000
     11       5.9889     -0.00000
     12       6.3197     -0.00000
     13       7.0015     -0.00000
     14       8.1103     -0.00000
     15       8.5411     -0.00000
     16       8.9798      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7784      1.00000
      2      -5.8472      1.00000
      3      -4.3769      1.00000
      4      -2.4137      1.00000
      5       0.1056      1.00000
      6       1.6733      1.00000
      7       2.4683      1.00000
      8       3.1250      0.91911
      9       4.2843     -0.00000
     10       5.4855     -0.00000
     11       5.9889     -0.00000
     12       6.3197     -0.00000
     13       7.0015     -0.00000
     14       8.1104     -0.00000
     15       8.5419     -0.00000
     16       8.9798      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1203      1.00000
      2      -3.0744      1.00000
      3      -2.1940      1.00000
      4      -2.1775      1.00000
      5      -0.9728      1.00000
      6      -0.5433      1.00000
      7       1.0699      1.00000
      8       1.8006      1.00000
      9       3.8167     -0.00021
     10       3.9888     -0.00000
     11       5.1761     -0.00000
     12       6.1133     -0.00000
     13       6.3091     -0.00000
     14       6.7762     -0.00000
     15       7.7787     -0.00000
     16       9.0960      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1203      1.00000
      2      -3.0744      1.00000
      3      -2.1940      1.00000
      4      -2.1775      1.00000
      5      -0.9728      1.00000
      6      -0.5433      1.00000
      7       1.0699      1.00000
      8       1.8006      1.00000
      9       3.8167     -0.00021
     10       3.9888     -0.00000
     11       5.1761     -0.00000
     12       6.1133     -0.00000
     13       6.3091     -0.00000
     14       6.7762     -0.00000
     15       7.7787     -0.00000
     16       9.0950      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1203      1.00000
      2      -3.0744      1.00000
      3      -2.1940      1.00000
      4      -2.1775      1.00000
      5      -0.9728      1.00000
      6      -0.5433      1.00000
      7       1.0699      1.00000
      8       1.8006      1.00000
      9       3.8167     -0.00021
     10       3.9888     -0.00000
     11       5.1761     -0.00000
     12       6.1133     -0.00000
     13       6.3091     -0.00000
     14       6.7762     -0.00000
     15       7.7787     -0.00000
     16       9.0955      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.7919      1.00000
      3      -1.3450      1.00000
      4       0.4146      1.00000
      5       0.5560      1.00000
      6       0.5702      1.00000
      7       1.3053      1.00000
      8       1.4964      1.00000
      9       2.7096      1.00049
     10       2.7956      1.00327
     11       4.1321     -0.00000
     12       4.8738     -0.00000
     13       5.5310     -0.00000
     14       5.7867     -0.00000
     15       7.5351     -0.00000
     16       7.5637     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.7919      1.00000
      3      -1.3450      1.00000
      4       0.4146      1.00000
      5       0.5560      1.00000
      6       0.5702      1.00000
      7       1.3053      1.00000
      8       1.4964      1.00000
      9       2.7096      1.00049
     10       2.7956      1.00327
     11       4.1321     -0.00000
     12       4.8738     -0.00000
     13       5.5310     -0.00000
     14       5.7867     -0.00000
     15       7.5351     -0.00000
     16       7.5637     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.7919      1.00000
      3      -1.3450      1.00000
      4       0.4146      1.00000
      5       0.5560      1.00000
      6       0.5702      1.00000
      7       1.3053      1.00000
      8       1.4964      1.00000
      9       2.7096      1.00049
     10       2.7956      1.00327
     11       4.1321     -0.00000
     12       4.8738     -0.00000
     13       5.5310     -0.00000
     14       5.7867     -0.00000
     15       7.5351     -0.00000
     16       7.5637     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.762  23.487   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.468  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.756  -0.000   0.000
 -0.008  -0.014  -0.000   5.468  -0.000  -0.000  15.764  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.756
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 13.765  23.490  -0.000  -0.005  -0.000  -0.000  -0.016  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.003  -0.005   0.000   1.881  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.761  -0.000   0.000
 -0.010  -0.016   0.000   5.470  -0.000  -0.000  15.768  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.761
 total augmentation occupancy for first ion, spin component:           1
115.503 -61.699  -0.000   0.144   0.000   0.000  -0.061  -0.000
-61.699  32.959   0.000  -0.085  -0.000  -0.000   0.034   0.000
 -0.000   0.000   2.138  -0.000  -0.000  -0.331   0.000   0.000
  0.144  -0.085  -0.000   1.682   0.000   0.000  -0.259  -0.000
  0.000  -0.000  -0.000   0.000   2.138   0.000  -0.000  -0.331
  0.000  -0.000  -0.331   0.000   0.000   0.051  -0.000  -0.000
 -0.061   0.034   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
 -2.270   1.199   0.000   0.400  -0.000  -0.000  -0.057   0.000
  1.199  -0.633  -0.000  -0.212   0.000   0.000   0.030  -0.000
  0.000  -0.000  -0.019   0.000  -0.000   0.003  -0.000   0.000
  0.400  -0.212   0.000  -0.039  -0.000  -0.000   0.006   0.000
 -0.000   0.000  -0.000  -0.000  -0.019   0.000   0.000   0.003
 -0.000   0.000   0.003  -0.000   0.000  -0.000   0.000  -0.000
 -0.057   0.030  -0.000   0.006   0.000   0.000  -0.001  -0.000
  0.000  -0.000   0.000   0.000   0.003  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0019
    FORHF :  cpu time     44.6054: real time     44.9603
    FORNL :  cpu time      0.3887: real time      0.3941
    FORCOR:  cpu time      1.9540: real time      1.9663
    OFIELD:  cpu time      0.0006: real time      0.0006

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.319E-05 0.636E-06 0.187E+03   0.485E-13 0.276E-13 -.186E+03   0.388E-05 -.980E-06 -.164E+01
   0.683E-06 -.387E-05 0.935E+02   0.881E-15 0.606E-14 -.941E+02   -.710E-06 0.373E-05 0.516E+00
   -.359E-06 0.541E-05 0.744E+00   -.159E-12 -.890E-13 -.716E+00   0.131E-05 -.522E-05 -.852E-01
   -.812E-05 0.508E-05 -.930E+02   0.152E-12 0.882E-13 0.935E+02   0.754E-05 -.422E-05 -.608E+00
   0.234E-05 -.353E-05 -.189E+03   -.522E-13 -.297E-13 0.187E+03   -.208E-05 0.479E-05 0.184E+01
 -----------------------------------------------------------------------------------------------
   -.101E-04 0.331E-05 -.156E-01   -.971E-14 0.313E-14 -.568E-13   0.994E-05 -.190E-05 0.213E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000001      0.121434
      0.00000      0.00000      2.31217        -0.000000     -0.000001     -0.009623
      1.42873      0.82488      4.61173         0.000000     -0.000000     -0.055790
      2.85746      1.64976      6.89544        -0.000000      0.000001     -0.035281
      0.00000      0.00000      9.17587        -0.000000      0.000001     -0.020741
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002      0.006074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93720524 eV

  energy  without entropy=      -13.93814420  energy(sigma->0) =      -13.93751823
 
 d Force = 0.4524356E-02[ 0.364E-02, 0.540E-02]  d Energy = 0.4711514E-02-0.187E-03
 d Force =-0.8053086E+01[-0.808E+01,-0.803E+01]  d Ewald  =-0.8053091E+01 0.582E-05


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


    POTLOK:  cpu time      1.9645: real time      1.9774


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.235E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  28.6570
 eigenvalue spectrum of G is 28.6570


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


    WAVPRE:  cpu time      0.0061: real time      0.0481
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0325: real time      0.0327
    POTLOK:  cpu time      1.9664: real time      1.9798
    EDDIAG:  cpu time     64.1772: real time     64.7718
    CHARGE:  cpu time      0.1283: real time      0.1297
 writing wavefunctions
     LOOP+:  cpu time   1254.8586: real time   1266.5952


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


    POTLOK:  cpu time      0.7237: real time      0.7301
    SETDIJ:  cpu time      1.2347: real time      1.2407
    TRIAL :  cpu time     64.6693: real time     65.2692
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1286: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     66.7614: real time     67.3759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4404353E-01  (-0.2138169E-01)
 number of electron      15.0000000 magnetization      -0.2741239
 augmentation part        0.0001226 magnetization      -0.0000587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -745.78467534
  -exchange      EXHF   =        33.62296131
  -V(xc)+E(xc)   XCENC  =       -83.44873930
  PAW double counting   =     99478.33599327   -99377.39433382
  entropy T*S    EENTRO =         0.00129289
  eigenvalues    EBANDS =       -38.38647845
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89315254 eV

  energy without entropy =      -13.89444543  energy(sigma->0) =      -13.89358350
  exchange ACFDT corr.  =        -0.00237915  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7282
    SETDIJ:  cpu time      1.2270: real time      1.2327
    TRIAL :  cpu time     64.8568: real time     65.4585
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1288: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     66.9367: real time     67.5520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1585064E-01  (-0.1590645E-01)
 number of electron      15.0000000 magnetization      -0.2741733
 augmentation part        0.0002384 magnetization      -0.0000377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -747.79741822
  -exchange      EXHF   =        33.63398274
  -V(xc)+E(xc)   XCENC  =       -83.44491451
  PAW double counting   =     99467.02615521   -99366.08473871
  entropy T*S    EENTRO =         0.00128705
  eigenvalues    EBANDS =       -36.40416379
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90900318 eV

  energy without entropy =      -13.91029023  energy(sigma->0) =      -13.90943219
  exchange ACFDT corr.  =        -0.00237162  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7289
    SETDIJ:  cpu time      1.2302: real time      1.2359
    TRIAL :  cpu time     64.7616: real time     65.3648
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     66.8450: real time     67.4622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1271702E-01  (-0.1078057E-01)
 number of electron      15.0000000 magnetization      -0.2741080
 augmentation part        0.0003680 magnetization      -0.0000206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -749.01776722
  -exchange      EXHF   =        33.64325994
  -V(xc)+E(xc)   XCENC  =       -83.44175533
  PAW double counting   =     99467.97380325   -99367.03250355
  entropy T*S    EENTRO =         0.00130993
  eigenvalues    EBANDS =       -35.20884554
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92172020 eV

  energy without entropy =      -13.92303013  energy(sigma->0) =      -13.92215684
  exchange ACFDT corr.  =        -0.00236685  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7281
    SETDIJ:  cpu time      1.2370: real time      1.2427
    TRIAL :  cpu time     64.9156: real time     65.5159
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1279: real time      0.1293
    --------------------------------------------
      LOOP:  cpu time     67.0044: real time     67.6184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8267634E-02  (-0.6001963E-02)
 number of electron      15.0000000 magnetization      -0.2740308
 augmentation part        0.0004940 magnetization      -0.0000080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -748.85108176
  -exchange      EXHF   =        33.64651933
  -V(xc)+E(xc)   XCENC  =       -83.44074231
  PAW double counting   =     99497.13054173   -99396.18909614
  entropy T*S    EENTRO =         0.00133679
  eigenvalues    EBANDS =       -35.38823981
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92998783 eV

  energy without entropy =      -13.93132463  energy(sigma->0) =      -13.93043343
  exchange ACFDT corr.  =        -0.00232415  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7285
    SETDIJ:  cpu time      1.2364: real time      1.2425
    TRIAL :  cpu time     64.8211: real time     65.4198
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1287: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     66.9113: real time     67.5235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4553086E-02  (-0.3031738E-02)
 number of electron      15.0000000 magnetization      -0.2740575
 augmentation part        0.0006091 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -748.30213642
  -exchange      EXHF   =        33.64609575
  -V(xc)+E(xc)   XCENC  =       -83.44098623
  PAW double counting   =     99561.31182539   -99460.37012493
  entropy T*S    EENTRO =         0.00135206
  eigenvalues    EBANDS =       -35.94135248
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93454092 eV

  energy without entropy =      -13.93589298  energy(sigma->0) =      -13.93499161
  exchange ACFDT corr.  =        -0.00229103  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7287
    SETDIJ:  cpu time      1.2373: real time      1.2434
    TRIAL :  cpu time     64.8328: real time     65.4311
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1297: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     66.9244: real time     67.5365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2318167E-02  (-0.1806712E-02)
 number of electron      15.0000000 magnetization      -0.2741321
 augmentation part        0.0007104 magnetization       0.0000109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -748.15388045
  -exchange      EXHF   =        33.64498012
  -V(xc)+E(xc)   XCENC  =       -83.44140721
  PAW double counting   =     99656.55425637   -99555.61238609
  entropy T*S    EENTRO =         0.00136444
  eigenvalues    EBANDS =       -36.09057509
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93685909 eV

  energy without entropy =      -13.93822353  energy(sigma->0) =      -13.93731390
  exchange ACFDT corr.  =        -0.00227932  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7291
    SETDIJ:  cpu time      1.2330: real time      1.2386
    TRIAL :  cpu time     64.8920: real time     65.4924
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1297: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     66.9792: real time     67.5932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1357102E-02  (-0.8797283E-03)
 number of electron      15.0000000 magnetization      -0.2741622
 augmentation part        0.0007958 magnetization       0.0000165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -748.30861607
  -exchange      EXHF   =        33.64418282
  -V(xc)+E(xc)   XCENC  =       -83.44168182
  PAW double counting   =     99769.52985368   -99668.58787811
  entropy T*S    EENTRO =         0.00138458
  eigenvalues    EBANDS =       -35.93624234
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93821619 eV

  energy without entropy =      -13.93960077  energy(sigma->0) =      -13.93867772
  exchange ACFDT corr.  =        -0.00227498  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7293
    SETDIJ:  cpu time      1.2333: real time      1.2390
    TRIAL :  cpu time     64.9609: real time     65.5641
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.0483: real time     67.6651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6865879E-03  (-0.5925983E-03)
 number of electron      15.0000000 magnetization      -0.2741457
 augmentation part        0.0008659 magnetization       0.0000202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -748.38009258
  -exchange      EXHF   =        33.64360055
  -V(xc)+E(xc)   XCENC  =       -83.44189344
  PAW double counting   =     99886.67069029   -99785.72870272
  entropy T*S    EENTRO =         0.00141153
  eigenvalues    EBANDS =       -35.86469066
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93890278 eV

  energy without entropy =      -13.94031431  energy(sigma->0) =      -13.93937329
  exchange ACFDT corr.  =        -0.00226279  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7290
    SETDIJ:  cpu time      1.2356: real time      1.2414
    TRIAL :  cpu time     65.0060: real time     65.6050
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1289: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.0953: real time     67.7079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4761950E-03  (-0.3415120E-03)
 number of electron      15.0000000 magnetization      -0.2741214
 augmentation part        0.0009238 magnetization       0.0000229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -748.28702119
  -exchange      EXHF   =        33.64317689
  -V(xc)+E(xc)   XCENC  =       -83.44207336
  PAW double counting   =     99999.95954416   -99899.01766570
  entropy T*S    EENTRO =         0.00143924
  eigenvalues    EBANDS =       -35.95755251
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93937897 eV

  energy without entropy =      -13.94081821  energy(sigma->0) =      -13.93985872
  exchange ACFDT corr.  =        -0.00224136  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7298
    SETDIJ:  cpu time      1.2372: real time      1.2428
    TRIAL :  cpu time     65.0507: real time     65.6487
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1285: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     67.1419: real time     67.7533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2697103E-03  (-0.1817450E-03)
 number of electron      15.0000000 magnetization      -0.2741148
 augmentation part        0.0009728 magnetization       0.0000252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -748.19812987
  -exchange      EXHF   =        33.64310666
  -V(xc)+E(xc)   XCENC  =       -83.44213386
  PAW double counting   =    100107.33093633  -100006.38913364
  entropy T*S    EENTRO =         0.00146266
  eigenvalues    EBANDS =       -36.04653474
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93964868 eV

  energy without entropy =      -13.94111134  energy(sigma->0) =      -13.94013623
  exchange ACFDT corr.  =        -0.00221780  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7288
    SETDIJ:  cpu time      1.2351: real time      1.2408
    TRIAL :  cpu time     64.8974: real time     65.4936
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1286: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     66.9858: real time     67.5958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1406112E-03  (-0.9039028E-04)
 number of electron      15.0000000 magnetization      -0.2741233
 augmentation part        0.0010146 magnetization       0.0000267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -748.21589038
  -exchange      EXHF   =        33.64338317
  -V(xc)+E(xc)   XCENC  =       -83.44205444
  PAW double counting   =    100207.14241274  -100106.20069039
  entropy T*S    EENTRO =         0.00148172
  eigenvalues    EBANDS =       -36.02921386
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93978929 eV

  energy without entropy =      -13.94127101  energy(sigma->0) =      -13.94028320
  exchange ACFDT corr.  =        -0.00219810  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7289
    SETDIJ:  cpu time      1.2390: real time      1.2453
    TRIAL :  cpu time     65.0434: real time     65.6378
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.1363: real time     67.7445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6987869E-04  (-0.4396338E-04)
 number of electron      15.0000000 magnetization      -0.2741318
 augmentation part        0.0010487 magnetization       0.0000279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -748.28495058
  -exchange      EXHF   =        33.64370980
  -V(xc)+E(xc)   XCENC  =       -83.44194411
  PAW double counting   =    100295.82333042  -100194.88171447
  entropy T*S    EENTRO =         0.00149942
  eigenvalues    EBANDS =       -35.96057315
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93985917 eV

  energy without entropy =      -13.94135859  energy(sigma->0) =      -13.94035898
  exchange ACFDT corr.  =        -0.00218249  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7291
    SETDIJ:  cpu time      1.2387: real time      1.2444
    TRIAL :  cpu time     64.7986: real time     65.3891
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1290: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     66.8910: real time     67.4955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3313279E-04  (-0.2403958E-04)
 number of electron      15.0000000 magnetization      -0.2741339
 augmentation part        0.0010756 magnetization       0.0000287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -748.31707532
  -exchange      EXHF   =        33.64382087
  -V(xc)+E(xc)   XCENC  =       -83.44190574
  PAW double counting   =    100369.46754048  -100268.52595575
  entropy T*S    EENTRO =         0.00151737
  eigenvalues    EBANDS =       -35.92861748
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93989230 eV

  energy without entropy =      -13.94140968  energy(sigma->0) =      -13.94039809
  exchange ACFDT corr.  =        -0.00216814  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7296
    SETDIJ:  cpu time      1.2374: real time      1.2433
    TRIAL :  cpu time     64.8240: real time     65.4142
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1291: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     66.9160: real time     67.5196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1944136E-04  (-0.1478238E-04)
 number of electron      15.0000000 magnetization      -0.2741341
 augmentation part        0.0010964 magnetization       0.0000292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -748.29746004
  -exchange      EXHF   =        33.64372175
  -V(xc)+E(xc)   XCENC  =       -83.44194481
  PAW double counting   =    100428.20266882  -100327.26109495
  entropy T*S    EENTRO =         0.00153466
  eigenvalues    EBANDS =       -35.94812109
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93991175 eV

  energy without entropy =      -13.94144641  energy(sigma->0) =      -13.94042330
  exchange ACFDT corr.  =        -0.00215364  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7300
    SETDIJ:  cpu time      1.2391: real time      1.2450
    TRIAL :  cpu time     64.5758: real time     65.1651
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1286: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     66.6690: real time     67.2720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1172305E-04  (-0.9357513E-05)
 number of electron      15.0000000 magnetization      -0.2741371
 augmentation part        0.0011120 magnetization       0.0000294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -748.26875439
  -exchange      EXHF   =        33.64358740
  -V(xc)+E(xc)   XCENC  =       -83.44199801
  PAW double counting   =    100474.94672970  -100374.00514098
  entropy T*S    EENTRO =         0.00155035
  eigenvalues    EBANDS =       -35.97668306
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93992347 eV

  energy without entropy =      -13.94147382  energy(sigma->0) =      -13.94044025
  exchange ACFDT corr.  =        -0.00213973  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7286
    SETDIJ:  cpu time      1.2371: real time      1.2428
    TRIAL :  cpu time     64.7980: real time     65.3902
    CORREC:  cpu time      0.0016: real time      0.0016
    EDDIAG:  cpu time     64.4840: real time     65.0597
    CHARGE:  cpu time      0.1287: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time    131.3724: real time    132.5540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7892027E-05  (-0.6484566E-05)
 number of electron      15.0000000 magnetization      -0.2741422
 augmentation part        0.0011234 magnetization       0.0000296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.57941696
  -Hartree energ DENC   =      -748.26254677
  -exchange      EXHF   =        33.64357085
  -V(xc)+E(xc)   XCENC  =       -83.44202144
  PAW double counting   =    100512.36790158  -100411.42632439
  entropy T*S    EENTRO =         0.00156467
  eigenvalues    EBANDS =       -35.98283259
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93993136 eV

  energy without entropy =      -13.94149603  energy(sigma->0) =      -13.94045292
  exchange ACFDT corr.  =        -0.00212720  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0852


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7942       2 -69.7067       3 -69.8247       4 -69.7077       5 -69.7906
 
 
 
 E-fermi :   3.2344     XC(G=0):  -5.0805     alpha+bet : -8.9779

 Fermi energy:         3.2344452912

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0002      1.00000
      2     -10.0327      1.00000
      3      -8.6119      1.00000
      4      -6.6170      1.00000
      5      -4.0709      1.00000
      6      -1.3754      1.00000
      7       1.9741      1.00000
      8       4.8828     -0.00000
      9       5.4172     -0.00000
     10       7.9799     -0.00000
     11       8.1201     -0.00000
     12      11.9619      0.00000
     13      12.2971      0.00000
     14      15.9361      0.00000
     15      15.9401      0.00000
     16      15.9441      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3891      1.00000
      2      -9.4199      1.00000
      3      -7.9958      1.00000
      4      -5.9937      1.00000
      5      -3.4326      1.00000
      6      -0.7520      1.00000
      7       2.5964      1.00003
      8       5.4110     -0.00000
      9       5.9274     -0.00000
     10       8.4420     -0.00000
     11       8.5740     -0.00000
     12      10.5281      0.00000
     13      11.1239      0.00000
     14      12.2909      0.00000
     15      12.4627      0.00000
     16      12.9227      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3891      1.00000
      2      -9.4199      1.00000
      3      -7.9958      1.00000
      4      -5.9937      1.00000
      5      -3.4326      1.00000
      6      -0.7520      1.00000
      7       2.5964      1.00003
      8       5.4110     -0.00000
      9       5.9274     -0.00000
     10       8.4420     -0.00000
     11       8.5740     -0.00000
     12      10.5281      0.00000
     13      11.1239      0.00000
     14      12.2909      0.00000
     15      12.4627      0.00000
     16      12.9227      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3891      1.00000
      2      -9.4199      1.00000
      3      -7.9958      1.00000
      4      -5.9937      1.00000
      5      -3.4326      1.00000
      6      -0.7520      1.00000
      7       2.5964      1.00003
      8       5.4110     -0.00000
      9       5.9274     -0.00000
     10       8.4420     -0.00000
     11       8.5740     -0.00000
     12      10.5281      0.00000
     13      11.1239      0.00000
     14      12.2909      0.00000
     15      12.4627      0.00000
     16      12.9227      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5549      1.00000
      2      -7.5797      1.00000
      3      -6.1467      1.00000
      4      -4.1281      1.00000
      5      -1.5486      1.00000
      6       1.0515      1.00000
      7       3.8145     -0.00016
      8       4.7264     -0.00000
      9       5.4632     -0.00000
     10       6.5681     -0.00000
     11       7.1860     -0.00000
     12       7.5088     -0.00000
     13       8.4233     -0.00000
     14       9.9492      0.00000
     15      10.2156      0.00000
     16      10.5751      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5549      1.00000
      2      -7.5797      1.00000
      3      -6.1467      1.00000
      4      -4.1281      1.00000
      5      -1.5486      1.00000
      6       1.0515      1.00000
      7       3.8145     -0.00016
      8       4.7264     -0.00000
      9       5.4632     -0.00000
     10       6.5681     -0.00000
     11       7.1860     -0.00000
     12       7.5088     -0.00000
     13       8.4233     -0.00000
     14       9.9492      0.00000
     15      10.2156      0.00000
     16      10.5751      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5549      1.00000
      2      -7.5797      1.00000
      3      -6.1467      1.00000
      4      -4.1281      1.00000
      5      -1.5486      1.00000
      6       1.0515      1.00000
      7       3.8145     -0.00016
      8       4.7264     -0.00000
      9       5.4632     -0.00000
     10       6.5681     -0.00000
     11       7.1860     -0.00000
     12       7.5088     -0.00000
     13       8.4233     -0.00000
     14       9.9492      0.00000
     15      10.2156      0.00000
     16      10.5751      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4870      1.00000
      2      -4.5040      1.00000
      3      -3.0722      1.00000
      4      -1.2180      1.00000
      5      -1.1180      1.00000
      6      -0.2520      1.00000
      7       1.1075      1.00000
      8       2.0875      1.00000
      9       3.4333     -0.02515
     10       4.2177     -0.00000
     11       5.8243     -0.00000
     12       7.2299     -0.00000
     13       8.0789     -0.00000
     14       9.5983      0.00000
     15      10.0053      0.00000
     16      10.5461      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4870      1.00000
      2      -4.5040      1.00000
      3      -3.0722      1.00000
      4      -1.2180      1.00000
      5      -1.1180      1.00000
      6      -0.2520      1.00000
      7       1.1075      1.00000
      8       2.0875      1.00000
      9       3.4333     -0.02515
     10       4.2177     -0.00000
     11       5.8243     -0.00000
     12       7.2299     -0.00000
     13       8.0790     -0.00000
     14       9.5984      0.00000
     15      10.0053      0.00000
     16      10.4668      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4870      1.00000
      2      -4.5040      1.00000
      3      -3.0722      1.00000
      4      -1.2180      1.00000
      5      -1.1180      1.00000
      6      -0.2520      1.00000
      7       1.1075      1.00000
      8       2.0875      1.00000
      9       3.4333     -0.02515
     10       4.2177     -0.00000
     11       5.8243     -0.00000
     12       7.2299     -0.00000
     13       8.0790     -0.00000
     14       9.5985      0.00000
     15      10.0053      0.00000
     16      10.3871      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1669      1.00000
      2      -8.1940      1.00000
      3      -6.7637      1.00000
      4      -4.7498      1.00000
      5      -2.1688      1.00000
      6       0.4722      1.00000
      7       3.7344     -0.00116
      8       6.2672     -0.00000
      9       6.8606     -0.00000
     10       7.7552     -0.00000
     11       7.8765     -0.00000
     12       8.4737     -0.00000
     13       8.6620     -0.00000
     14       9.5117      0.00000
     15       9.7467      0.00000
     16       9.8081      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1669      1.00000
      2      -8.1940      1.00000
      3      -6.7637      1.00000
      4      -4.7498      1.00000
      5      -2.1688      1.00000
      6       0.4722      1.00000
      7       3.7344     -0.00116
      8       6.2672     -0.00000
      9       6.8606     -0.00000
     10       7.7552     -0.00000
     11       7.8765     -0.00000
     12       8.4737     -0.00000
     13       8.6620     -0.00000
     14       9.5117      0.00000
     15       9.7467      0.00000
     16       9.8034      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1669      1.00000
      2      -8.1940      1.00000
      3      -6.7637      1.00000
      4      -4.7498      1.00000
      5      -2.1688      1.00000
      6       0.4722      1.00000
      7       3.7344     -0.00116
      8       6.2672     -0.00000
      9       6.8606     -0.00000
     10       7.7552     -0.00000
     11       7.8765     -0.00000
     12       8.4737     -0.00000
     13       8.6620     -0.00000
     14       9.5117      0.00000
     15       9.7467      0.00000
     16       9.8069      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7185      1.00000
      2      -5.7389      1.00000
      3      -4.3015      1.00000
      4      -2.2848      1.00000
      5       0.2155      1.00000
      6       1.7245      1.00000
      7       2.5714      1.00001
      8       3.4160     -0.01298
      9       4.3665     -0.00000
     10       5.5570     -0.00000
     11       6.1089     -0.00000
     12       6.4458     -0.00000
     13       7.1012     -0.00000
     14       8.1707     -0.00000
     15       8.6705     -0.00000
     16       9.0317      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7185      1.00000
      2      -5.7389      1.00000
      3      -4.3015      1.00000
      4      -2.2848      1.00000
      5       0.2155      1.00000
      6       1.7245      1.00000
      7       2.5714      1.00001
      8       3.4160     -0.01297
      9       4.3665     -0.00000
     10       5.5570     -0.00000
     11       6.1089     -0.00000
     12       6.4458     -0.00000
     13       7.1012     -0.00000
     14       8.1706     -0.00000
     15       8.6719     -0.00000
     16       9.0317      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7185      1.00000
      2      -5.7389      1.00000
      3      -4.3015      1.00000
      4      -2.2848      1.00000
      5       0.2155      1.00000
      6       1.7245      1.00000
      7       2.5714      1.00001
      8       3.4160     -0.01298
      9       4.3665     -0.00000
     10       5.5570     -0.00000
     11       6.1089     -0.00000
     12       6.4458     -0.00000
     13       7.1012     -0.00000
     14       8.1705     -0.00000
     15       8.6747     -0.00000
     16       9.0316      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7185      1.00000
      2      -5.7389      1.00000
      3      -4.3015      1.00000
      4      -2.2848      1.00000
      5       0.2155      1.00000
      6       1.7245      1.00000
      7       2.5714      1.00001
      8       3.4160     -0.01298
      9       4.3665     -0.00000
     10       5.5570     -0.00000
     11       6.1089     -0.00000
     12       6.4458     -0.00000
     13       7.1012     -0.00000
     14       8.1706     -0.00000
     15       8.6707     -0.00000
     16       9.0317      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7185      1.00000
      2      -5.7389      1.00000
      3      -4.3015      1.00000
      4      -2.2848      1.00000
      5       0.2155      1.00000
      6       1.7245      1.00000
      7       2.5714      1.00001
      8       3.4160     -0.01298
      9       4.3665     -0.00000
     10       5.5570     -0.00000
     11       6.1089     -0.00000
     12       6.4458     -0.00000
     13       7.1012     -0.00000
     14       8.1705     -0.00000
     15       8.6703     -0.00000
     16       9.0317      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7185      1.00000
      2      -5.7389      1.00000
      3      -4.3015      1.00000
      4      -2.2848      1.00000
      5       0.2155      1.00000
      6       1.7245      1.00000
      7       2.5714      1.00001
      8       3.4160     -0.01297
      9       4.3665     -0.00000
     10       5.5570     -0.00000
     11       6.1089     -0.00000
     12       6.4458     -0.00000
     13       7.1012     -0.00000
     14       8.1707     -0.00000
     15       8.6717     -0.00000
     16       9.0317      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0527      1.00000
      2      -3.0156      1.00000
      3      -2.0840      1.00000
      4      -2.0468      1.00000
      5      -0.9036      1.00000
      6      -0.4672      1.00000
      7       1.1450      1.00000
      8       2.0054      1.00000
      9       3.9363     -0.00000
     10       4.1053     -0.00000
     11       5.2349     -0.00000
     12       6.2309     -0.00000
     13       6.5181     -0.00000
     14       6.9805     -0.00000
     15       7.8390     -0.00000
     16       9.2161      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0527      1.00000
      2      -3.0156      1.00000
      3      -2.0840      1.00000
      4      -2.0468      1.00000
      5      -0.9036      1.00000
      6      -0.4672      1.00000
      7       1.1450      1.00000
      8       2.0054      1.00000
      9       3.9363     -0.00000
     10       4.1053     -0.00000
     11       5.2349     -0.00000
     12       6.2309     -0.00000
     13       6.5181     -0.00000
     14       6.9805     -0.00000
     15       7.8390     -0.00000
     16       9.2161      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0527      1.00000
      2      -3.0156      1.00000
      3      -2.0840      1.00000
      4      -2.0468      1.00000
      5      -0.9036      1.00000
      6      -0.4672      1.00000
      7       1.1450      1.00000
      8       2.0054      1.00000
      9       3.9363     -0.00000
     10       4.1053     -0.00000
     11       5.2349     -0.00000
     12       6.2309     -0.00000
     13       6.5181     -0.00000
     14       6.9805     -0.00000
     15       7.8390     -0.00000
     16       9.2161      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6519      1.00000
      2      -2.6808      1.00000
      3      -1.2736      1.00000
      4       0.5079      1.00000
      5       0.6169      1.00000
      6       0.6299      1.00000
      7       1.3788      1.00000
      8       1.6037      1.00000
      9       2.7766      1.00284
     10       2.8687      1.01343
     11       4.3083     -0.00000
     12       4.9869     -0.00000
     13       5.6866     -0.00000
     14       6.0035     -0.00000
     15       7.6703     -0.00000
     16       7.6792     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6519      1.00000
      2      -2.6808      1.00000
      3      -1.2736      1.00000
      4       0.5079      1.00000
      5       0.6169      1.00000
      6       0.6300      1.00000
      7       1.3788      1.00000
      8       1.6037      1.00000
      9       2.7766      1.00284
     10       2.8687      1.01343
     11       4.3083     -0.00000
     12       4.9869     -0.00000
     13       5.6866     -0.00000
     14       6.0035     -0.00000
     15       7.6703     -0.00000
     16       7.6792     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6519      1.00000
      2      -2.6808      1.00000
      3      -1.2736      1.00000
      4       0.5079      1.00000
      5       0.6169      1.00000
      6       0.6300      1.00000
      7       1.3788      1.00000
      8       1.6037      1.00000
      9       2.7766      1.00284
     10       2.8687      1.01343
     11       4.3083     -0.00000
     12       4.9869     -0.00000
     13       5.6866     -0.00000
     14       6.0035     -0.00000
     15       7.6703     -0.00000
     16       7.6792     -0.00000
 Fermi energy:         3.2344452912

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0903      1.00000
      2     -10.1663      1.00000
      3      -8.7089      1.00000
      4      -6.7361      1.00000
      5      -4.1796      1.00000
      6      -1.5783      1.00000
      7       1.8829      1.00000
      8       4.8129     -0.00000
      9       5.3915     -0.00000
     10       7.9390     -0.00000
     11       8.0681     -0.00000
     12      11.9073      0.00000
     13      12.2566      0.00000
     14      15.8750      0.00000
     15      15.8806      0.00000
     16      15.8910      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4802      1.00000
      2      -9.5558      1.00000
      3      -8.0945      1.00000
      4      -6.1163      1.00000
      5      -3.5453      1.00000
      6      -0.9649      1.00000
      7       2.5017      1.00000
      8       5.3374     -0.00000
      9       5.9018     -0.00000
     10       8.3974     -0.00000
     11       8.5272     -0.00000
     12      10.4525      0.00000
     13      11.0060      0.00000
     14      12.2201      0.00000
     15      12.4017      0.00000
     16      12.8707      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4802      1.00000
      2      -9.5558      1.00000
      3      -8.0945      1.00000
      4      -6.1163      1.00000
      5      -3.5453      1.00000
      6      -0.9649      1.00000
      7       2.5017      1.00000
      8       5.3374     -0.00000
      9       5.9018     -0.00000
     10       8.3974     -0.00000
     11       8.5272     -0.00000
     12      10.4525      0.00000
     13      11.0060      0.00000
     14      12.2201      0.00000
     15      12.4017      0.00000
     16      12.8707      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4802      1.00000
      2      -9.5558      1.00000
      3      -8.0945      1.00000
      4      -6.1163      1.00000
      5      -3.5453      1.00000
      6      -0.9649      1.00000
      7       2.5017      1.00000
      8       5.3374     -0.00000
      9       5.9018     -0.00000
     10       8.3974     -0.00000
     11       8.5272     -0.00000
     12      10.4525      0.00000
     13      11.0060      0.00000
     14      12.2201      0.00000
     15      12.4017      0.00000
     16      12.8707      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6489      1.00000
      2      -7.7231      1.00000
      3      -6.2494      1.00000
      4      -4.2581      1.00000
      5      -1.6641      1.00000
      6       0.8375      1.00000
      7       3.7305     -0.00124
      8       4.5590     -0.00000
      9       5.3104     -0.00000
     10       6.4795     -0.00000
     11       7.1009     -0.00000
     12       7.4712     -0.00000
     13       8.3138     -0.00000
     14       9.9045      0.00000
     15      10.1380      0.00000
     16      10.5173      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6489      1.00000
      2      -7.7231      1.00000
      3      -6.2494      1.00000
      4      -4.2581      1.00000
      5      -1.6641      1.00000
      6       0.8375      1.00000
      7       3.7305     -0.00124
      8       4.5590     -0.00000
      9       5.3104     -0.00000
     10       6.4795     -0.00000
     11       7.1009     -0.00000
     12       7.4712     -0.00000
     13       8.3138     -0.00000
     14       9.9045      0.00000
     15      10.1380      0.00000
     16      10.5173      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6489      1.00000
      2      -7.7231      1.00000
      3      -6.2494      1.00000
      4      -4.2581      1.00000
      5      -1.6641      1.00000
      6       0.8375      1.00000
      7       3.7305     -0.00124
      8       4.5590     -0.00000
      9       5.3104     -0.00000
     10       6.4795     -0.00000
     11       7.1009     -0.00000
     12       7.4712     -0.00000
     13       8.3138     -0.00000
     14       9.9045      0.00000
     15      10.1380      0.00000
     16      10.5173      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5867      1.00000
      2      -4.6620      1.00000
      3      -3.1783      1.00000
      4      -1.3263      1.00000
      5      -1.2376      1.00000
      6      -0.4042      1.00000
      7       1.0254      1.00000
      8       1.8949      1.00000
      9       3.2807      0.31034
     10       3.9868     -0.00000
     11       5.7114     -0.00000
     12       7.1336     -0.00000
     13       7.9162     -0.00000
     14       9.5299      0.00000
     15       9.9747      0.00000
     16      10.1572      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5867      1.00000
      2      -4.6620      1.00000
      3      -3.1783      1.00000
      4      -1.3263      1.00000
      5      -1.2376      1.00000
      6      -0.4042      1.00000
      7       1.0254      1.00000
      8       1.8949      1.00000
      9       3.2807      0.31033
     10       3.9868     -0.00000
     11       5.7114     -0.00000
     12       7.1336     -0.00000
     13       7.9162     -0.00000
     14       9.5299      0.00000
     15       9.9746      0.00000
     16      10.1574      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5867      1.00000
      2      -4.6620      1.00000
      3      -3.1783      1.00000
      4      -1.3263      1.00000
      5      -1.2376      1.00000
      6      -0.4042      1.00000
      7       1.0254      1.00000
      8       1.8949      1.00000
      9       3.2807      0.31035
     10       3.9868     -0.00000
     11       5.7114     -0.00000
     12       7.1336     -0.00000
     13       7.9162     -0.00000
     14       9.5299      0.00000
     15       9.9747      0.00000
     16      10.2169      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2598      1.00000
      2      -8.3346      1.00000
      3      -6.8652      1.00000
      4      -4.8779      1.00000
      5      -2.2862      1.00000
      6       0.2480      1.00000
      7       3.6345     -0.00793
      8       6.1758     -0.00000
      9       6.8406     -0.00000
     10       7.6787     -0.00000
     11       7.8041     -0.00000
     12       8.3251     -0.00000
     13       8.5155     -0.00000
     14       9.4440      0.00000
     15       9.6823      0.00000
     16       9.7353      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2598      1.00000
      2      -8.3346      1.00000
      3      -6.8652      1.00000
      4      -4.8779      1.00000
      5      -2.2862      1.00000
      6       0.2480      1.00000
      7       3.6345     -0.00793
      8       6.1758     -0.00000
      9       6.8406     -0.00000
     10       7.6787     -0.00000
     11       7.8041     -0.00000
     12       8.3251     -0.00000
     13       8.5155     -0.00000
     14       9.4440      0.00000
     15       9.6823      0.00000
     16       9.7356      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2598      1.00000
      2      -8.3346      1.00000
      3      -6.8652      1.00000
      4      -4.8779      1.00000
      5      -2.2862      1.00000
      6       0.2480      1.00000
      7       3.6345     -0.00793
      8       6.1758     -0.00000
      9       6.8406     -0.00000
     10       7.6787     -0.00000
     11       7.8041     -0.00000
     12       8.3251     -0.00000
     13       8.5155     -0.00000
     14       9.4440      0.00000
     15       9.6823      0.00000
     16       9.7432      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8148      1.00000
      2      -5.8887      1.00000
      3      -4.4053      1.00000
      4      -2.4147      1.00000
      5       0.1150      1.00000
      6       1.6407      1.00000
      7       2.4448      1.00000
      8       3.0988      0.94941
      9       4.2584     -0.00000
     10       5.4696     -0.00000
     11       5.9817     -0.00000
     12       6.3112     -0.00000
     13       6.9824     -0.00000
     14       8.0980     -0.00000
     15       8.5597     -0.00000
     16       8.9968      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8148      1.00000
      2      -5.8887      1.00000
      3      -4.4053      1.00000
      4      -2.4147      1.00000
      5       0.1150      1.00000
      6       1.6407      1.00000
      7       2.4448      1.00000
      8       3.0988      0.94940
      9       4.2584     -0.00000
     10       5.4696     -0.00000
     11       5.9817     -0.00000
     12       6.3112     -0.00000
     13       6.9824     -0.00000
     14       8.0979     -0.00000
     15       8.5635     -0.00000
     16       8.9968      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8148      1.00000
      2      -5.8887      1.00000
      3      -4.4053      1.00000
      4      -2.4147      1.00000
      5       0.1150      1.00000
      6       1.6407      1.00000
      7       2.4448      1.00000
      8       3.0988      0.94941
      9       4.2584     -0.00000
     10       5.4696     -0.00000
     11       5.9817     -0.00000
     12       6.3112     -0.00000
     13       6.9824     -0.00000
     14       8.0980     -0.00000
     15       8.5618     -0.00000
     16       8.9968      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8148      1.00000
      2      -5.8887      1.00000
      3      -4.4053      1.00000
      4      -2.4147      1.00000
      5       0.1150      1.00000
      6       1.6407      1.00000
      7       2.4448      1.00000
      8       3.0988      0.94941
      9       4.2584     -0.00000
     10       5.4696     -0.00000
     11       5.9817     -0.00000
     12       6.3112     -0.00000
     13       6.9824     -0.00000
     14       8.0980     -0.00000
     15       8.5646     -0.00000
     16       8.9968      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8148      1.00000
      2      -5.8887      1.00000
      3      -4.4053      1.00000
      4      -2.4147      1.00000
      5       0.1150      1.00000
      6       1.6407      1.00000
      7       2.4448      1.00000
      8       3.0988      0.94941
      9       4.2584     -0.00000
     10       5.4696     -0.00000
     11       5.9817     -0.00000
     12       6.3112     -0.00000
     13       6.9824     -0.00000
     14       8.0980     -0.00000
     15       8.5593     -0.00000
     16       8.9969      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8148      1.00000
      2      -5.8887      1.00000
      3      -4.4053      1.00000
      4      -2.4147      1.00000
      5       0.1150      1.00000
      6       1.6407      1.00000
      7       2.4448      1.00000
      8       3.0988      0.94940
      9       4.2584     -0.00000
     10       5.4696     -0.00000
     11       5.9817     -0.00000
     12       6.3112     -0.00000
     13       6.9824     -0.00000
     14       8.0980     -0.00000
     15       8.5601     -0.00000
     16       8.9969      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1574      1.00000
      2      -3.1102      1.00000
      3      -2.2377      1.00000
      4      -2.2182      1.00000
      5      -1.0043      1.00000
      6      -0.5685      1.00000
      7       1.0708      1.00000
      8       1.8020      1.00000
      9       3.8243     -0.00012
     10       3.9991     -0.00000
     11       5.1463     -0.00000
     12       6.0968     -0.00000
     13       6.3030     -0.00000
     14       6.7580     -0.00000
     15       7.7548     -0.00000
     16       9.1180      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1574      1.00000
      2      -3.1102      1.00000
      3      -2.2377      1.00000
      4      -2.2182      1.00000
      5      -1.0043      1.00000
      6      -0.5685      1.00000
      7       1.0708      1.00000
      8       1.8020      1.00000
      9       3.8243     -0.00012
     10       3.9991     -0.00000
     11       5.1463     -0.00000
     12       6.0968     -0.00000
     13       6.3030     -0.00000
     14       6.7580     -0.00000
     15       7.7548     -0.00000
     16       9.1169      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1574      1.00000
      2      -3.1102      1.00000
      3      -2.2377      1.00000
      4      -2.2182      1.00000
      5      -1.0043      1.00000
      6      -0.5685      1.00000
      7       1.0708      1.00000
      8       1.8020      1.00000
      9       3.8243     -0.00012
     10       3.9991     -0.00000
     11       5.1463     -0.00000
     12       6.0968     -0.00000
     13       6.3030     -0.00000
     14       6.7580     -0.00000
     15       7.7548     -0.00000
     16       9.1175      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7489      1.00000
      2      -2.8342      1.00000
      3      -1.3746      1.00000
      4       0.3975      1.00000
      5       0.5272      1.00000
      6       0.5363      1.00000
      7       1.2650      1.00000
      8       1.4599      1.00000
      9       2.6953      1.00047
     10       2.7684      1.00242
     11       4.1311     -0.00000
     12       4.8732     -0.00000
     13       5.5333     -0.00000
     14       5.7828     -0.00000
     15       7.5516     -0.00000
     16       7.5750     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7489      1.00000
      2      -2.8342      1.00000
      3      -1.3746      1.00000
      4       0.3975      1.00000
      5       0.5272      1.00000
      6       0.5363      1.00000
      7       1.2650      1.00000
      8       1.4599      1.00000
      9       2.6953      1.00047
     10       2.7684      1.00242
     11       4.1311     -0.00000
     12       4.8732     -0.00000
     13       5.5333     -0.00000
     14       5.7828     -0.00000
     15       7.5516     -0.00000
     16       7.5750     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7489      1.00000
      2      -2.8342      1.00000
      3      -1.3746      1.00000
      4       0.3975      1.00000
      5       0.5272      1.00000
      6       0.5363      1.00000
      7       1.2650      1.00000
      8       1.4599      1.00000
      9       2.6953      1.00047
     10       2.7684      1.00242
     11       4.1311     -0.00000
     12       4.8732     -0.00000
     13       5.5333     -0.00000
     14       5.7828     -0.00000
     15       7.5516     -0.00000
     16       7.5750     -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
  8.063  13.763   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.763  23.488   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.003  -0.005   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.757   0.000   0.000
 -0.008  -0.014   0.000   5.469  -0.000   0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765   0.000  -0.003  -0.000   0.000  -0.010  -0.000
 13.765  23.492   0.000  -0.006  -0.000   0.000  -0.017  -0.000
  0.000   0.000   1.880   0.000   0.000   5.468   0.000   0.000
 -0.003  -0.006   0.000   1.881  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.762   0.000   0.000
 -0.010  -0.017   0.000   5.470  -0.000   0.000  15.769  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.762
 total augmentation occupancy for first ion, spin component:           1
115.443 -61.668  -0.000   0.187   0.000   0.000  -0.068  -0.000
-61.668  32.943   0.000  -0.109  -0.000  -0.000   0.038   0.000
 -0.000   0.000   2.140  -0.000  -0.000  -0.332   0.000   0.000
  0.187  -0.109  -0.000   1.711   0.000   0.000  -0.263  -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   0.052  -0.000  -0.000
 -0.068   0.038   0.000  -0.263  -0.000  -0.000   0.041   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
 -2.254   1.190   0.000   0.427   0.000  -0.000  -0.060   0.000
  1.190  -0.629  -0.000  -0.226   0.000   0.000   0.032  -0.000
  0.000  -0.000  -0.015  -0.000  -0.000   0.002   0.000   0.000
  0.427  -0.226  -0.000  -0.046  -0.000  -0.000   0.007   0.000
  0.000   0.000  -0.000  -0.000  -0.015   0.000   0.000   0.002
 -0.000   0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000
 -0.060   0.032   0.000   0.007   0.000   0.000  -0.001  -0.000
  0.000  -0.000   0.000   0.000   0.002  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.5232: real time     44.8710
    FORNL :  cpu time      0.3888: real time      0.3945
    FORCOR:  cpu time      1.9530: real time      1.9651
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.385E-05 -.496E-06 0.189E+03   0.501E-13 0.309E-13 -.187E+03   0.444E-05 0.415E-06 -.175E+01
   0.171E-05 -.345E-05 0.937E+02   -.264E-15 0.341E-14 -.942E+02   -.592E-06 0.271E-05 0.585E+00
   -.148E-05 0.692E-05 0.454E+00   -.158E-12 -.921E-13 -.436E+00   0.221E-05 -.641E-05 -.553E-01
   -.885E-05 0.529E-05 -.934E+02   0.153E-12 0.911E-13 0.940E+02   0.995E-05 -.525E-05 -.630E+00
   0.220E-05 -.733E-06 -.190E+03   -.542E-13 -.303E-13 0.188E+03   -.132E-05 0.694E-06 0.187E+01
 -----------------------------------------------------------------------------------------------
   -.111E-04 0.789E-05 -.132E-01   -.971E-14 0.313E-14 0.568E-13   0.147E-04 -.784E-05 0.184E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000000      0.061183
      0.00000      0.00000      2.29261         0.000001     -0.000001      0.007116
      1.42873      0.82488      4.58463        -0.000001      0.000000     -0.037020
      2.85746      1.64976      6.86634         0.000001      0.000001     -0.031888
      0.00000      0.00000      9.14072        -0.000000     -0.000000      0.000608
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000000      0.005521


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93993136 eV

  energy  without entropy=      -13.94149603  energy(sigma->0) =      -13.94045292
 
 d Force = 0.2613654E-02[ 0.177E-02, 0.346E-02]  d Energy = 0.2726117E-02-0.112E-03
 d Force =-0.7457947E+01[-0.748E+01,-0.744E+01]  d Ewald  =-0.7457951E+01 0.410E-05


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


    POTLOK:  cpu time      1.9672: real time      1.9795


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.118E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  31.7647
 eigenvalue spectrum of G is 31.7647


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


    WAVPRE:  cpu time      1.2158: real time      1.2722
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0325: real time      0.0326
    POTLOK:  cpu time      1.9695: real time      1.9824
    EDDIAG:  cpu time     63.9464: real time     64.5282
    CHARGE:  cpu time      0.1286: real time      0.1303
 writing wavefunctions
     LOOP+:  cpu time   1252.0663: real time   1263.7638


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


    POTLOK:  cpu time      0.7235: real time      0.7303
    SETDIJ:  cpu time      1.2303: real time      1.2359
    TRIAL :  cpu time     64.9225: real time     65.5129
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     67.0100: real time     67.6148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1716003E-01  (-0.8458462E-02)
 number of electron      15.0000000 magnetization      -0.2735648
 augmentation part        0.0008497 magnetization      -0.0000465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -751.29171471
  -exchange      EXHF   =        33.65820949
  -V(xc)+E(xc)   XCENC  =       -83.43736336
  PAW double counting   =    100200.42978395  -100099.48990090
  entropy T*S    EENTRO =         0.00174708
  eigenvalues    EBANDS =       -37.61575565
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92276344 eV

  energy without entropy =      -13.92451052  energy(sigma->0) =      -13.92334580
  exchange ACFDT corr.  =        -0.00186218  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7295
    SETDIJ:  cpu time      1.2353: real time      1.2407
    TRIAL :  cpu time     64.2881: real time     64.8754
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1287: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     66.3776: real time     66.9781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5956313E-02  (-0.6013801E-02)
 number of electron      15.0000000 magnetization      -0.2736188
 augmentation part        0.0009027 magnetization      -0.0000322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -752.49301576
  -exchange      EXHF   =        33.66468621
  -V(xc)+E(xc)   XCENC  =       -83.43509955
  PAW double counting   =    100207.88032121  -100106.94058495
  entropy T*S    EENTRO =         0.00173918
  eigenvalues    EBANDS =       -36.42898654
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92871975 eV

  energy without entropy =      -13.93045893  energy(sigma->0) =      -13.92929948
  exchange ACFDT corr.  =        -0.00187190  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7289
    SETDIJ:  cpu time      1.2381: real time      1.2438
    TRIAL :  cpu time     64.4437: real time     65.0341
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1288: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     66.5352: real time     67.1396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4865143E-02  (-0.4211032E-02)
 number of electron      15.0000000 magnetization      -0.2735782
 augmentation part        0.0009633 magnetization      -0.0000213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -753.21544242
  -exchange      EXHF   =        33.67010521
  -V(xc)+E(xc)   XCENC  =       -83.43324279
  PAW double counting   =    100221.32134213  -100120.38165609
  entropy T*S    EENTRO =         0.00174772
  eigenvalues    EBANDS =       -35.71864267
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93358489 eV

  energy without entropy =      -13.93533261  energy(sigma->0) =      -13.93416747
  exchange ACFDT corr.  =        -0.00186697  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7294
    SETDIJ:  cpu time      1.2360: real time      1.2420
    TRIAL :  cpu time     64.3858: real time     64.9720
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     66.4760: real time     67.0757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3185604E-02  (-0.2379322E-02)
 number of electron      15.0000000 magnetization      -0.2735261
 augmentation part        0.0010214 magnetization      -0.0000128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -753.10583631
  -exchange      EXHF   =        33.67200874
  -V(xc)+E(xc)   XCENC  =       -83.43265339
  PAW double counting   =    100241.88916009  -100140.94940287
  entropy T*S    EENTRO =         0.00175791
  eigenvalues    EBANDS =       -35.83400702
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93677050 eV

  energy without entropy =      -13.93852841  energy(sigma->0) =      -13.93735647
  exchange ACFDT corr.  =        -0.00184887  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7291
    SETDIJ:  cpu time      1.2386: real time      1.2443
    TRIAL :  cpu time     64.6049: real time     65.1953
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1283: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     66.6966: real time     67.3010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1822862E-02  (-0.1204146E-02)
 number of electron      15.0000000 magnetization      -0.2735452
 augmentation part        0.0010736 magnetization      -0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -752.77237376
  -exchange      EXHF   =        33.67185204
  -V(xc)+E(xc)   XCENC  =       -83.43277403
  PAW double counting   =    100271.93727447  -100170.99735885
  entropy T*S    EENTRO =         0.00176045
  eigenvalues    EBANDS =       -36.16918368
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93859336 eV

  energy without entropy =      -13.94035381  energy(sigma->0) =      -13.93918018
  exchange ACFDT corr.  =        -0.00183510  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7298
    SETDIJ:  cpu time      1.2372: real time      1.2431
    TRIAL :  cpu time     65.0780: real time     65.6723
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1287: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     67.1696: real time     67.7780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9181094E-03  (-0.7473490E-03)
 number of electron      15.0000000 magnetization      -0.2736031
 augmentation part        0.0011188 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -752.68877991
  -exchange      EXHF   =        33.67137756
  -V(xc)+E(xc)   XCENC  =       -83.43296345
  PAW double counting   =    100312.59326969  -100211.65322384
  entropy T*S    EENTRO =         0.00176065
  eigenvalues    EBANDS =       -36.25316451
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93951147 eV

  energy without entropy =      -13.94127212  energy(sigma->0) =      -13.94009835
  exchange ACFDT corr.  =        -0.00183306  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7289
    SETDIJ:  cpu time      1.2379: real time      1.2438
    TRIAL :  cpu time     64.8804: real time     65.4723
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1298: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.9730: real time     67.5784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5697262E-03  (-0.3695247E-03)
 number of electron      15.0000000 magnetization      -0.2736339
 augmentation part        0.0011563 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -752.79314557
  -exchange      EXHF   =        33.67106130
  -V(xc)+E(xc)   XCENC  =       -83.43307410
  PAW double counting   =    100359.14151736  -100258.20146491
  entropy T*S    EENTRO =         0.00176600
  eigenvalues    EBANDS =       -36.14894848
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94008120 eV

  energy without entropy =      -13.94184719  energy(sigma->0) =      -13.94066986
  exchange ACFDT corr.  =        -0.00183542  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7287
    SETDIJ:  cpu time      1.2395: real time      1.2454
    TRIAL :  cpu time     64.3907: real time     64.9785
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1291: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     66.4838: real time     67.0856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2890685E-03  (-0.2505676E-03)
 number of electron      15.0000000 magnetization      -0.2736300
 augmentation part        0.0011866 magnetization       0.0000071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -752.84464166
  -exchange      EXHF   =        33.67075251
  -V(xc)+E(xc)   XCENC  =       -83.43318827
  PAW double counting   =    100405.42194233  -100304.48188684
  entropy T*S    EENTRO =         0.00177662
  eigenvalues    EBANDS =       -36.09732688
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94037026 eV

  energy without entropy =      -13.94214689  energy(sigma->0) =      -13.94096247
  exchange ACFDT corr.  =        -0.00183332  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7298
    SETDIJ:  cpu time      1.2390: real time      1.2449
    TRIAL :  cpu time     64.4370: real time     65.0258
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1287: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     66.5306: real time     67.1329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2011820E-03  (-0.1437144E-03)
 number of electron      15.0000000 magnetization      -0.2736182
 augmentation part        0.0012115 magnetization       0.0000093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -752.78746360
  -exchange      EXHF   =        33.67045068
  -V(xc)+E(xc)   XCENC  =       -83.43331402
  PAW double counting   =    100449.45181606  -100348.51176519
  entropy T*S    EENTRO =         0.00178852
  eigenvalues    EBANDS =       -36.15428455
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94057145 eV

  energy without entropy =      -13.94235997  energy(sigma->0) =      -13.94116762
  exchange ACFDT corr.  =        -0.00182545  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7293
    SETDIJ:  cpu time      1.2287: real time      1.2341
    TRIAL :  cpu time     64.4867: real time     65.0759
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1296: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.5702: real time     67.1725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1155929E-03  (-0.8199004E-04)
 number of electron      15.0000000 magnetization      -0.2736179
 augmentation part        0.0012327 magnetization       0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -752.72586119
  -exchange      EXHF   =        33.67034140
  -V(xc)+E(xc)   XCENC  =       -83.43337363
  PAW double counting   =    100492.20915734  -100391.26916064
  entropy T*S    EENTRO =         0.00179840
  eigenvalues    EBANDS =       -36.21579137
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94068704 eV

  energy without entropy =      -13.94248543  energy(sigma->0) =      -13.94128650
  exchange ACFDT corr.  =        -0.00181577  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7285
    SETDIJ:  cpu time      1.2382: real time      1.2437
    TRIAL :  cpu time     64.7056: real time     65.2961
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1287: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     66.7965: real time     67.4004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6424783E-04  (-0.4232361E-04)
 number of electron      15.0000000 magnetization      -0.2736274
 augmentation part        0.0012503 magnetization       0.0000114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -752.73022268
  -exchange      EXHF   =        33.67047422
  -V(xc)+E(xc)   XCENC  =       -83.43333770
  PAW double counting   =    100533.64898333  -100432.70905655
  entropy T*S    EENTRO =         0.00180606
  eigenvalues    EBANDS =       -36.21160284
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94075129 eV

  energy without entropy =      -13.94255735  energy(sigma->0) =      -13.94135331
  exchange ACFDT corr.  =        -0.00180779  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7293
    SETDIJ:  cpu time      1.2378: real time      1.2434
    TRIAL :  cpu time     64.7811: real time     65.3699
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1283: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     66.8721: real time     67.4748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3389211E-04  (-0.2264710E-04)
 number of electron      15.0000000 magnetization      -0.2736365
 augmentation part        0.0012644 magnetization       0.0000119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -752.77173652
  -exchange      EXHF   =        33.67067984
  -V(xc)+E(xc)   XCENC  =       -83.43326718
  PAW double counting   =    100570.77109234  -100469.83118684
  entropy T*S    EENTRO =         0.00181313
  eigenvalues    EBANDS =       -36.17038543
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94078518 eV

  energy without entropy =      -13.94259831  energy(sigma->0) =      -13.94138955
  exchange ACFDT corr.  =        -0.00180178  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7297
    SETDIJ:  cpu time      1.2399: real time      1.2458
    TRIAL :  cpu time     64.6363: real time     65.2248
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1290: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     66.7315: real time     67.3335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1760395E-04  (-0.1269095E-04)
 number of electron      15.0000000 magnetization      -0.2736407
 augmentation part        0.0012753 magnetization       0.0000123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -752.79497267
  -exchange      EXHF   =        33.67077837
  -V(xc)+E(xc)   XCENC  =       -83.43323229
  PAW double counting   =    100601.62182974  -100500.68195391
  entropy T*S    EENTRO =         0.00182048
  eigenvalues    EBANDS =       -36.14727769
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94080278 eV

  energy without entropy =      -13.94262326  energy(sigma->0) =      -13.94140961
  exchange ACFDT corr.  =        -0.00179629  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7289
    SETDIJ:  cpu time      1.2448: real time      1.2506
    TRIAL :  cpu time     64.2219: real time     64.8079
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1292: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     66.3204: real time     66.9200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1056792E-04  (-0.7991473E-05)
 number of electron      15.0000000 magnetization      -0.2736431
 augmentation part        0.0012834 magnetization       0.0000126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -752.78610264
  -exchange      EXHF   =        33.67074607
  -V(xc)+E(xc)   XCENC  =       -83.43324523
  PAW double counting   =    100626.12964765  -100525.18977990
  entropy T*S    EENTRO =         0.00182771
  eigenvalues    EBANDS =       -36.15611233
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94081335 eV

  energy without entropy =      -13.94264106  energy(sigma->0) =      -13.94142259
  exchange ACFDT corr.  =        -0.00179056  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2425: real time      1.2482
    TRIAL :  cpu time     64.4895: real time     65.0749
    CORREC:  cpu time      0.0016: real time      0.0016
    EDDIAG:  cpu time     63.7861: real time     64.3552
    CHARGE:  cpu time      0.1292: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time    130.3729: real time    131.5414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6476461E-05  (-0.5011892E-05)
 number of electron      15.0000000 magnetization      -0.2736469
 augmentation part        0.0012892 magnetization       0.0000129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.24082830
  -Hartree energ DENC   =      -752.76874653
  -exchange      EXHF   =        33.67064596
  -V(xc)+E(xc)   XCENC  =       -83.43327287
  PAW double counting   =    100645.19464323  -100544.25476596
  entropy T*S    EENTRO =         0.00183429
  eigenvalues    EBANDS =       -36.17339379
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94081983 eV

  energy without entropy =      -13.94265411  energy(sigma->0) =      -13.94143126
  exchange ACFDT corr.  =        -0.00178494  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0537


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7982       2 -69.7106       3 -69.8301       4 -69.7088       5 -69.7934
 
 
 
 E-fermi :   3.2272     XC(G=0):  -5.0771     alpha+bet : -8.9779

 Fermi energy:         3.2272383927

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0234      1.00000
      2     -10.0552      1.00000
      3      -8.6266      1.00000
      4      -6.6208      1.00000
      5      -4.0612      1.00000
      6      -1.3723      1.00000
      7       1.9897      1.00000
      8       4.8992     -0.00000
      9       5.4277     -0.00000
     10       7.9860     -0.00000
     11       8.1314     -0.00000
     12      11.9703      0.00000
     13      12.3026      0.00000
     14      15.9150      0.00000
     15      15.9168      0.00000
     16      15.9189      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4125      1.00000
      2      -9.4425      1.00000
      3      -8.0105      1.00000
      4      -5.9976      1.00000
      5      -3.4228      1.00000
      6      -0.7486      1.00000
      7       2.6118      1.00006
      8       5.4269     -0.00000
      9       5.9378     -0.00000
     10       8.4467     -0.00000
     11       8.5840     -0.00000
     12      10.5093      0.00000
     13      11.1028      0.00000
     14      12.2787      0.00000
     15      12.4699      0.00000
     16      12.9255      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4125      1.00000
      2      -9.4425      1.00000
      3      -8.0105      1.00000
      4      -5.9976      1.00000
      5      -3.4228      1.00000
      6      -0.7486      1.00000
      7       2.6118      1.00006
      8       5.4269     -0.00000
      9       5.9378     -0.00000
     10       8.4467     -0.00000
     11       8.5840     -0.00000
     12      10.5093      0.00000
     13      11.1028      0.00000
     14      12.2787      0.00000
     15      12.4699      0.00000
     16      12.9255      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4125      1.00000
      2      -9.4425      1.00000
      3      -8.0105      1.00000
      4      -5.9976      1.00000
      5      -3.4228      1.00000
      6      -0.7486      1.00000
      7       2.6118      1.00006
      8       5.4269     -0.00000
      9       5.9378     -0.00000
     10       8.4467     -0.00000
     11       8.5840     -0.00000
     12      10.5093      0.00000
     13      11.1028      0.00000
     14      12.2787      0.00000
     15      12.4699      0.00000
     16      12.9255      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5784      1.00000
      2      -7.6027      1.00000
      3      -6.1617      1.00000
      4      -4.1322      1.00000
      5      -1.5389      1.00000
      6       1.0547      1.00000
      7       3.8075     -0.00016
      8       4.7194     -0.00000
      9       5.4472     -0.00000
     10       6.5561     -0.00000
     11       7.1983     -0.00000
     12       7.5188     -0.00000
     13       8.4185     -0.00000
     14       9.9555      0.00000
     15      10.2257      0.00000
     16      10.5800      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5784      1.00000
      2      -7.6027      1.00000
      3      -6.1617      1.00000
      4      -4.1322      1.00000
      5      -1.5389      1.00000
      6       1.0547      1.00000
      7       3.8075     -0.00016
      8       4.7194     -0.00000
      9       5.4471     -0.00000
     10       6.5561     -0.00000
     11       7.1983     -0.00000
     12       7.5188     -0.00000
     13       8.4185     -0.00000
     14       9.9555      0.00000
     15      10.2257      0.00000
     16      10.5800      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5784      1.00000
      2      -7.6027      1.00000
      3      -6.1617      1.00000
      4      -4.1322      1.00000
      5      -1.5389      1.00000
      6       1.0547      1.00000
      7       3.8075     -0.00016
      8       4.7194     -0.00000
      9       5.4472     -0.00000
     10       6.5561     -0.00000
     11       7.1983     -0.00000
     12       7.5188     -0.00000
     13       8.4185     -0.00000
     14       9.9555      0.00000
     15      10.2257      0.00000
     16      10.5800      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5108      1.00000
      2      -4.5280      1.00000
      3      -3.0879      1.00000
      4      -1.2392      1.00000
      5      -1.1278      1.00000
      6      -0.2740      1.00000
      7       1.0993      1.00000
      8       2.0898      1.00000
      9       3.4291     -0.02621
     10       4.2208     -0.00000
     11       5.8333     -0.00000
     12       7.2441     -0.00000
     13       8.0823     -0.00000
     14       9.6092      0.00000
     15      10.0158      0.00000
     16      10.5450      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5108      1.00000
      2      -4.5280      1.00000
      3      -3.0879      1.00000
      4      -1.2392      1.00000
      5      -1.1278      1.00000
      6      -0.2740      1.00000
      7       1.0993      1.00000
      8       2.0898      1.00000
      9       3.4291     -0.02621
     10       4.2208     -0.00000
     11       5.8333     -0.00000
     12       7.2441     -0.00000
     13       8.0823     -0.00000
     14       9.6093      0.00000
     15      10.0158      0.00000
     16      10.4406      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5108      1.00000
      2      -4.5280      1.00000
      3      -3.0879      1.00000
      4      -1.2392      1.00000
      5      -1.1278      1.00000
      6      -0.2740      1.00000
      7       1.0993      1.00000
      8       2.0898      1.00000
      9       3.4291     -0.02621
     10       4.2208     -0.00000
     11       5.8333     -0.00000
     12       7.2441     -0.00000
     13       8.0824     -0.00000
     14       9.6094      0.00000
     15      10.0158      0.00000
     16      10.3473      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1903      1.00000
      2      -8.2168      1.00000
      3      -6.7786      1.00000
      4      -4.7537      1.00000
      5      -2.1589      1.00000
      6       0.4760      1.00000
      7       3.7483     -0.00072
      8       6.2752     -0.00000
      9       6.8671     -0.00000
     10       7.7390     -0.00000
     11       7.8614     -0.00000
     12       8.4523     -0.00000
     13       8.6422     -0.00000
     14       9.4989      0.00000
     15       9.7494      0.00000
     16       9.8113      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1903      1.00000
      2      -8.2168      1.00000
      3      -6.7786      1.00000
      4      -4.7537      1.00000
      5      -2.1589      1.00000
      6       0.4760      1.00000
      7       3.7483     -0.00072
      8       6.2752     -0.00000
      9       6.8671     -0.00000
     10       7.7390     -0.00000
     11       7.8614     -0.00000
     12       8.4523     -0.00000
     13       8.6422     -0.00000
     14       9.4989      0.00000
     15       9.7494      0.00000
     16       9.8067      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1903      1.00000
      2      -8.2168      1.00000
      3      -6.7786      1.00000
      4      -4.7537      1.00000
      5      -2.1589      1.00000
      6       0.4760      1.00000
      7       3.7483     -0.00072
      8       6.2752     -0.00000
      9       6.8671     -0.00000
     10       7.7390     -0.00000
     11       7.8614     -0.00000
     12       8.4523     -0.00000
     13       8.6422     -0.00000
     14       9.4989      0.00000
     15       9.7494      0.00000
     16       9.8101      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7422      1.00000
      2      -5.7624      1.00000
      3      -4.3169      1.00000
      4      -2.2894      1.00000
      5       0.2227      1.00000
      6       1.7035      1.00000
      7       2.5595      1.00001
      8       3.4068     -0.01088
      9       4.3515     -0.00000
     10       5.5468     -0.00000
     11       6.1002     -0.00000
     12       6.4422     -0.00000
     13       7.0911     -0.00000
     14       8.1634     -0.00000
     15       8.6820     -0.00000
     16       9.0416      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7422      1.00000
      2      -5.7624      1.00000
      3      -4.3169      1.00000
      4      -2.2894      1.00000
      5       0.2227      1.00000
      6       1.7035      1.00000
      7       2.5595      1.00001
      8       3.4068     -0.01087
      9       4.3515     -0.00000
     10       5.5468     -0.00000
     11       6.1002     -0.00000
     12       6.4422     -0.00000
     13       7.0911     -0.00000
     14       8.1633     -0.00000
     15       8.6831     -0.00000
     16       9.0416      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7422      1.00000
      2      -5.7624      1.00000
      3      -4.3169      1.00000
      4      -2.2894      1.00000
      5       0.2227      1.00000
      6       1.7035      1.00000
      7       2.5595      1.00001
      8       3.4068     -0.01088
      9       4.3515     -0.00000
     10       5.5468     -0.00000
     11       6.1002     -0.00000
     12       6.4422     -0.00000
     13       7.0911     -0.00000
     14       8.1632     -0.00000
     15       8.6851     -0.00000
     16       9.0415      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7422      1.00000
      2      -5.7624      1.00000
      3      -4.3169      1.00000
      4      -2.2894      1.00000
      5       0.2227      1.00000
      6       1.7035      1.00000
      7       2.5595      1.00001
      8       3.4068     -0.01088
      9       4.3515     -0.00000
     10       5.5468     -0.00000
     11       6.1002     -0.00000
     12       6.4422     -0.00000
     13       7.0911     -0.00000
     14       8.1633     -0.00000
     15       8.6822     -0.00000
     16       9.0416      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7422      1.00000
      2      -5.7624      1.00000
      3      -4.3169      1.00000
      4      -2.2894      1.00000
      5       0.2227      1.00000
      6       1.7035      1.00000
      7       2.5595      1.00001
      8       3.4068     -0.01088
      9       4.3515     -0.00000
     10       5.5468     -0.00000
     11       6.1002     -0.00000
     12       6.4422     -0.00000
     13       7.0911     -0.00000
     14       8.1633     -0.00000
     15       8.6818     -0.00000
     16       9.0416      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7422      1.00000
      2      -5.7624      1.00000
      3      -4.3169      1.00000
      4      -2.2894      1.00000
      5       0.2227      1.00000
      6       1.7035      1.00000
      7       2.5595      1.00001
      8       3.4068     -0.01087
      9       4.3515     -0.00000
     10       5.5468     -0.00000
     11       6.1002     -0.00000
     12       6.4422     -0.00000
     13       7.0911     -0.00000
     14       8.1634     -0.00000
     15       8.6829     -0.00000
     16       9.0416      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0766      1.00000
      2      -3.0397      1.00000
      3      -2.1086      1.00000
      4      -2.0712      1.00000
      5      -0.9208      1.00000
      6      -0.4823      1.00000
      7       1.1402      1.00000
      8       2.0017      1.00000
      9       3.9408     -0.00000
     10       4.1121     -0.00000
     11       5.2170     -0.00000
     12       6.2241     -0.00000
     13       6.5191     -0.00000
     14       6.9743     -0.00000
     15       7.8258     -0.00000
     16       9.2319      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0766      1.00000
      2      -3.0397      1.00000
      3      -2.1086      1.00000
      4      -2.0712      1.00000
      5      -0.9208      1.00000
      6      -0.4823      1.00000
      7       1.1402      1.00000
      8       2.0017      1.00000
      9       3.9408     -0.00000
     10       4.1121     -0.00000
     11       5.2170     -0.00000
     12       6.2241     -0.00000
     13       6.5191     -0.00000
     14       6.9743     -0.00000
     15       7.8258     -0.00000
     16       9.2319      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0766      1.00000
      2      -3.0397      1.00000
      3      -2.1086      1.00000
      4      -2.0712      1.00000
      5      -0.9208      1.00000
      6      -0.4823      1.00000
      7       1.1402      1.00000
      8       2.0017      1.00000
      9       3.9408     -0.00000
     10       4.1121     -0.00000
     11       5.2170     -0.00000
     12       6.2241     -0.00000
     13       6.5191     -0.00000
     14       6.9743     -0.00000
     15       7.8258     -0.00000
     16       9.2319      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6758      1.00000
      2      -2.7050      1.00000
      3      -1.2898      1.00000
      4       0.4923      1.00000
      5       0.5962      1.00000
      6       0.6102      1.00000
      7       1.3562      1.00000
      8       1.5821      1.00000
      9       2.7682      1.00275
     10       2.8536      1.01195
     11       4.3111     -0.00000
     12       4.9828     -0.00000
     13       5.6842     -0.00000
     14       6.0065     -0.00000
     15       7.6813     -0.00000
     16       7.6880     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6758      1.00000
      2      -2.7050      1.00000
      3      -1.2898      1.00000
      4       0.4923      1.00000
      5       0.5962      1.00000
      6       0.6102      1.00000
      7       1.3562      1.00000
      8       1.5821      1.00000
      9       2.7682      1.00275
     10       2.8536      1.01195
     11       4.3111     -0.00000
     12       4.9828     -0.00000
     13       5.6842     -0.00000
     14       6.0065     -0.00000
     15       7.6813     -0.00000
     16       7.6880     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6758      1.00000
      2      -2.7050      1.00000
      3      -1.2898      1.00000
      4       0.4923      1.00000
      5       0.5962      1.00000
      6       0.6102      1.00000
      7       1.3562      1.00000
      8       1.5821      1.00000
      9       2.7682      1.00275
     10       2.8536      1.01195
     11       4.3111     -0.00000
     12       4.9828     -0.00000
     13       5.6842     -0.00000
     14       6.0065     -0.00000
     15       7.6813     -0.00000
     16       7.6880     -0.00000
 Fermi energy:         3.2272383927

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1128      1.00000
      2     -10.1878      1.00000
      3      -8.7239      1.00000
      4      -6.7389      1.00000
      5      -4.1718      1.00000
      6      -1.5806      1.00000
      7       1.8971      1.00000
      8       4.8290     -0.00000
      9       5.4018     -0.00000
     10       7.9444     -0.00000
     11       8.0794     -0.00000
     12      11.9153      0.00000
     13      12.2618      0.00000
     14      15.8533      0.00000
     15      15.8602      0.00000
     16      15.8686      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5027      1.00000
      2      -9.5774      1.00000
      3      -8.1095      1.00000
      4      -6.1191      1.00000
      5      -3.5375      1.00000
      6      -0.9673      1.00000
      7       2.5156      1.00000
      8       5.3529     -0.00000
      9       5.9120     -0.00000
     10       8.4014     -0.00000
     11       8.5372     -0.00000
     12      10.4347      0.00000
     13      10.9863      0.00000
     14      12.2084      0.00000
     15      12.4087      0.00000
     16      12.8736      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5027      1.00000
      2      -9.5774      1.00000
      3      -8.1095      1.00000
      4      -6.1191      1.00000
      5      -3.5375      1.00000
      6      -0.9673      1.00000
      7       2.5156      1.00000
      8       5.3529     -0.00000
      9       5.9120     -0.00000
     10       8.4014     -0.00000
     11       8.5372     -0.00000
     12      10.4347      0.00000
     13      10.9863      0.00000
     14      12.2084      0.00000
     15      12.4087      0.00000
     16      12.8736      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5027      1.00000
      2      -9.5774      1.00000
      3      -8.1095      1.00000
      4      -6.1191      1.00000
      5      -3.5375      1.00000
      6      -0.9673      1.00000
      7       2.5156      1.00000
      8       5.3529     -0.00000
      9       5.9120     -0.00000
     10       8.4014     -0.00000
     11       8.5372     -0.00000
     12      10.4347      0.00000
     13      10.9863      0.00000
     14      12.2084      0.00000
     15      12.4087      0.00000
     16      12.8736      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6714      1.00000
      2      -7.7448      1.00000
      3      -6.2645      1.00000
      4      -4.2607      1.00000
      5      -1.6562      1.00000
      6       0.8348      1.00000
      7       3.7231     -0.00127
      8       4.5501     -0.00000
      9       5.2983     -0.00000
     10       6.4684     -0.00000
     11       7.1129     -0.00000
     12       7.4811     -0.00000
     13       8.3124     -0.00000
     14       9.9106      0.00000
     15      10.1473      0.00000
     16      10.5233      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6714      1.00000
      2      -7.7448      1.00000
      3      -6.2645      1.00000
      4      -4.2607      1.00000
      5      -1.6562      1.00000
      6       0.8348      1.00000
      7       3.7231     -0.00127
      8       4.5501     -0.00000
      9       5.2983     -0.00000
     10       6.4684     -0.00000
     11       7.1129     -0.00000
     12       7.4811     -0.00000
     13       8.3124     -0.00000
     14       9.9106      0.00000
     15      10.1473      0.00000
     16      10.5233      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6714      1.00000
      2      -7.7448      1.00000
      3      -6.2645      1.00000
      4      -4.2607      1.00000
      5      -1.6562      1.00000
      6       0.8348      1.00000
      7       3.7231     -0.00127
      8       4.5501     -0.00000
      9       5.2983     -0.00000
     10       6.4684     -0.00000
     11       7.1129     -0.00000
     12       7.4811     -0.00000
     13       8.3124     -0.00000
     14       9.9106      0.00000
     15      10.1473      0.00000
     16      10.5233      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.6839      1.00000
      3      -3.1936      1.00000
      4      -1.3439      1.00000
      5      -1.2464      1.00000
      6      -0.4236      1.00000
      7       1.0176      1.00000
      8       1.8958      1.00000
      9       3.2808      0.28293
     10       3.9850     -0.00000
     11       5.7203     -0.00000
     12       7.1470     -0.00000
     13       7.9170     -0.00000
     14       9.5408      0.00000
     15       9.9849      0.00000
     16      10.1357      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.6839      1.00000
      3      -3.1936      1.00000
      4      -1.3439      1.00000
      5      -1.2464      1.00000
      6      -0.4236      1.00000
      7       1.0176      1.00000
      8       1.8958      1.00000
      9       3.2808      0.28293
     10       3.9851     -0.00000
     11       5.7203     -0.00000
     12       7.1470     -0.00000
     13       7.9170     -0.00000
     14       9.5408      0.00000
     15       9.9848      0.00000
     16      10.1358      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6092      1.00000
      2      -4.6839      1.00000
      3      -3.1936      1.00000
      4      -1.3439      1.00000
      5      -1.2464      1.00000
      6      -0.4236      1.00000
      7       1.0176      1.00000
      8       1.8958      1.00000
      9       3.2808      0.28293
     10       3.9850     -0.00000
     11       5.7203     -0.00000
     12       7.1470     -0.00000
     13       7.9170     -0.00000
     14       9.5408      0.00000
     15       9.9848      0.00000
     16      10.1786      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2822      1.00000
      2      -8.3562      1.00000
      3      -6.8803      1.00000
      4      -4.8805      1.00000
      5      -2.2783      1.00000
      6       0.2454      1.00000
      7       3.6466     -0.00578
      8       6.1830     -0.00000
      9       6.8471     -0.00000
     10       7.6634     -0.00000
     11       7.7898     -0.00000
     12       8.3059     -0.00000
     13       8.4973     -0.00000
     14       9.4297      0.00000
     15       9.6866      0.00000
     16       9.7401      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2822      1.00000
      2      -8.3562      1.00000
      3      -6.8803      1.00000
      4      -4.8805      1.00000
      5      -2.2783      1.00000
      6       0.2454      1.00000
      7       3.6466     -0.00578
      8       6.1830     -0.00000
      9       6.8471     -0.00000
     10       7.6634     -0.00000
     11       7.7898     -0.00000
     12       8.3059     -0.00000
     13       8.4973     -0.00000
     14       9.4297      0.00000
     15       9.6866      0.00000
     16       9.7404      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2822      1.00000
      2      -8.3562      1.00000
      3      -6.8803      1.00000
      4      -4.8805      1.00000
      5      -2.2783      1.00000
      6       0.2454      1.00000
      7       3.6466     -0.00578
      8       6.1830     -0.00000
      9       6.8471     -0.00000
     10       7.6634     -0.00000
     11       7.7898     -0.00000
     12       8.3059     -0.00000
     13       8.4973     -0.00000
     14       9.4297      0.00000
     15       9.6866      0.00000
     16       9.7474      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8373      1.00000
      2      -5.9105      1.00000
      3      -4.4206      1.00000
      4      -2.4174      1.00000
      5       0.1213      1.00000
      6       1.6207      1.00000
      7       2.4319      1.00000
      8       3.0861      0.96121
      9       4.2446     -0.00000
     10       5.4597     -0.00000
     11       5.9751     -0.00000
     12       6.3076     -0.00000
     13       6.9743     -0.00000
     14       8.0914     -0.00000
     15       8.5695     -0.00000
     16       9.0066      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8373      1.00000
      2      -5.9105      1.00000
      3      -4.4206      1.00000
      4      -2.4174      1.00000
      5       0.1213      1.00000
      6       1.6207      1.00000
      7       2.4319      1.00000
      8       3.0861      0.96120
      9       4.2446     -0.00000
     10       5.4597     -0.00000
     11       5.9751     -0.00000
     12       6.3076     -0.00000
     13       6.9743     -0.00000
     14       8.0914     -0.00000
     15       8.5722     -0.00000
     16       9.0066      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8373      1.00000
      2      -5.9105      1.00000
      3      -4.4206      1.00000
      4      -2.4174      1.00000
      5       0.1213      1.00000
      6       1.6207      1.00000
      7       2.4319      1.00000
      8       3.0861      0.96121
      9       4.2446     -0.00000
     10       5.4597     -0.00000
     11       5.9751     -0.00000
     12       6.3076     -0.00000
     13       6.9743     -0.00000
     14       8.0914     -0.00000
     15       8.5710     -0.00000
     16       9.0066      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8373      1.00000
      2      -5.9105      1.00000
      3      -4.4206      1.00000
      4      -2.4174      1.00000
      5       0.1213      1.00000
      6       1.6207      1.00000
      7       2.4319      1.00000
      8       3.0861      0.96121
      9       4.2446     -0.00000
     10       5.4597     -0.00000
     11       5.9751     -0.00000
     12       6.3076     -0.00000
     13       6.9743     -0.00000
     14       8.0914     -0.00000
     15       8.5731     -0.00000
     16       9.0066      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8373      1.00000
      2      -5.9105      1.00000
      3      -4.4206      1.00000
      4      -2.4174      1.00000
      5       0.1213      1.00000
      6       1.6207      1.00000
      7       2.4319      1.00000
      8       3.0861      0.96121
      9       4.2446     -0.00000
     10       5.4597     -0.00000
     11       5.9751     -0.00000
     12       6.3076     -0.00000
     13       6.9743     -0.00000
     14       8.0914     -0.00000
     15       8.5692     -0.00000
     16       9.0067      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8373      1.00000
      2      -5.9105      1.00000
      3      -4.4206      1.00000
      4      -2.4174      1.00000
      5       0.1213      1.00000
      6       1.6207      1.00000
      7       2.4319      1.00000
      8       3.0861      0.96120
      9       4.2446     -0.00000
     10       5.4597     -0.00000
     11       5.9751     -0.00000
     12       6.3076     -0.00000
     13       6.9743     -0.00000
     14       8.0914     -0.00000
     15       8.5697     -0.00000
     16       9.0067      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1802      1.00000
      2      -3.1324      1.00000
      3      -2.2603      1.00000
      4      -2.2397      1.00000
      5      -1.0211      1.00000
      6      -0.5824      1.00000
      7       1.0688      1.00000
      8       1.8007      1.00000
      9       3.8292     -0.00009
     10       4.0059     -0.00000
     11       5.1285     -0.00000
     12       6.0879     -0.00000
     13       6.2995     -0.00000
     14       6.7499     -0.00000
     15       7.7422     -0.00000
     16       9.1329      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1802      1.00000
      2      -3.1324      1.00000
      3      -2.2603      1.00000
      4      -2.2397      1.00000
      5      -1.0211      1.00000
      6      -0.5824      1.00000
      7       1.0688      1.00000
      8       1.8007      1.00000
      9       3.8292     -0.00009
     10       4.0059     -0.00000
     11       5.1285     -0.00000
     12       6.0879     -0.00000
     13       6.2995     -0.00000
     14       6.7499     -0.00000
     15       7.7422     -0.00000
     16       9.1319      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1802      1.00000
      2      -3.1324      1.00000
      3      -2.2603      1.00000
      4      -2.2397      1.00000
      5      -1.0211      1.00000
      6      -0.5824      1.00000
      7       1.0688      1.00000
      8       1.8007      1.00000
      9       3.8292     -0.00009
     10       4.0059     -0.00000
     11       5.1285     -0.00000
     12       6.0879     -0.00000
     13       6.2995     -0.00000
     14       6.7499     -0.00000
     15       7.7422     -0.00000
     16       9.1324      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7715      1.00000
      2      -2.8563      1.00000
      3      -1.3905      1.00000
      4       0.3854      1.00000
      5       0.5088      1.00000
      6       0.5159      1.00000
      7       1.2443      1.00000
      8       1.4405      1.00000
      9       2.6875      1.00046
     10       2.7537      1.00205
     11       4.1320     -0.00000
     12       4.8711     -0.00000
     13       5.5330     -0.00000
     14       5.7814     -0.00000
     15       7.5614     -0.00000
     16       7.5834     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7715      1.00000
      2      -2.8563      1.00000
      3      -1.3905      1.00000
      4       0.3854      1.00000
      5       0.5088      1.00000
      6       0.5159      1.00000
      7       1.2443      1.00000
      8       1.4405      1.00000
      9       2.6875      1.00046
     10       2.7537      1.00205
     11       4.1320     -0.00000
     12       4.8711     -0.00000
     13       5.5330     -0.00000
     14       5.7814     -0.00000
     15       7.5614     -0.00000
     16       7.5834     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7715      1.00000
      2      -2.8563      1.00000
      3      -1.3905      1.00000
      4       0.3854      1.00000
      5       0.5088      1.00000
      6       0.5159      1.00000
      7       1.2443      1.00000
      8       1.4405      1.00000
      9       2.6875      1.00046
     10       2.7537      1.00205
     11       4.1320     -0.00000
     12       4.8711     -0.00000
     13       5.5330     -0.00000
     14       5.7814     -0.00000
     15       7.5614     -0.00000
     16       7.5834     -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
  8.063  13.764   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.764  23.489   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.003  -0.005   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.008  -0.014   0.000   5.469  -0.000   0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.003  -0.000   0.000  -0.010  -0.000
 13.766  23.493   0.000  -0.006  -0.000   0.000  -0.017  -0.000
  0.000   0.000   1.881   0.000   0.000   5.468   0.000   0.000
 -0.003  -0.006   0.000   1.881  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.763   0.000   0.000
 -0.010  -0.017   0.000   5.470  -0.000   0.000  15.770  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.403 -61.648   0.000   0.214   0.000  -0.000  -0.073  -0.000
-61.648  32.932  -0.000  -0.123  -0.000   0.000   0.040   0.000
  0.000  -0.000   2.141  -0.000  -0.000  -0.332   0.000   0.000
  0.214  -0.123  -0.000   1.728   0.000   0.000  -0.266  -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
 -0.073   0.040   0.000  -0.266  -0.000  -0.000   0.041   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
 -2.242   1.184   0.000   0.441  -0.000  -0.000  -0.062   0.000
  1.184  -0.625  -0.000  -0.234   0.000   0.000   0.033  -0.000
  0.000  -0.000  -0.013  -0.000  -0.000   0.002   0.000  -0.000
  0.441  -0.234  -0.000  -0.050  -0.000   0.000   0.007   0.000
 -0.000   0.000  -0.000  -0.000  -0.013   0.000   0.000   0.002
 -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000   0.000
 -0.062   0.033   0.000   0.007   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.002   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0019
    FORHF :  cpu time     44.6331: real time     44.9790
    FORNL :  cpu time      0.3905: real time      0.3963
    FORCOR:  cpu time      1.9535: real time      1.9653
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.335E-05 -.122E-05 0.190E+03   0.505E-13 0.314E-13 -.188E+03   0.398E-05 0.116E-05 -.182E+01
   0.290E-05 -.332E-05 0.938E+02   -.101E-14 -.594E-16 -.944E+02   -.273E-05 0.233E-05 0.609E+00
   0.765E-06 0.459E-05 0.220E+00   -.158E-12 -.893E-13 -.211E+00   0.832E-06 -.476E-05 -.249E-01
   -.607E-05 0.375E-05 -.937E+02   0.154E-12 0.932E-13 0.943E+02   0.543E-05 -.446E-05 -.626E+00
   0.180E-05 0.674E-06 -.190E+03   -.551E-13 -.322E-13 0.188E+03   -.189E-05 -.956E-06 0.188E+01
 -----------------------------------------------------------------------------------------------
   -.408E-05 0.483E-05 -.940E-02   -.971E-14 0.313E-14 -.568E-13   0.562E-05 -.669E-05 0.194E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000      0.020309
      0.00000      0.00000      2.28152        -0.000000     -0.000001      0.011438
      1.42873      0.82488      4.56686         0.000000     -0.000000     -0.018003
      2.85746      1.64976      6.84714        -0.000001     -0.000000     -0.022136
      0.00000      0.00000      9.11993         0.000000      0.000000      0.008393
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000002      0.010707


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94081983 eV

  energy  without entropy=      -13.94265411  energy(sigma->0) =      -13.94143126
 
 d Force = 0.8108833E-03[ 0.443E-03, 0.118E-02]  d Energy = 0.8884665E-03-0.776E-04
 d Force =-0.4661409E+01[-0.467E+01,-0.465E+01]  d Ewald  =-0.4661411E+01 0.191E-05


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


    POTLOK:  cpu time      1.9686: real time      1.9809


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.490E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  28.4201
 eigenvalue spectrum of G is 28.4201


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


    WAVPRE:  cpu time      0.0060: real time      0.0538
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0327: real time      0.0328
    POTLOK:  cpu time      1.9682: real time      1.9810
    EDDIAG:  cpu time     64.1741: real time     64.7546
    CHARGE:  cpu time      0.1291: real time      0.1308
 writing wavefunctions
     LOOP+:  cpu time   1179.4936: real time   1190.3926


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


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2352: real time      1.2410
    TRIAL :  cpu time     64.8708: real time     65.4598
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     66.9641: real time     67.5675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1172486E-01  (-0.5090896E-02)
 number of electron      15.0000000 magnetization      -0.2733676
 augmentation part        0.0011127 magnetization      -0.0000502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -755.40162837
  -exchange      EXHF   =        33.68258211
  -V(xc)+E(xc)   XCENC  =       -83.42948710
  PAW double counting   =    100441.57895422  -100340.64049789
  entropy T*S    EENTRO =         0.00192388
  eigenvalues    EBANDS =       -37.41049416
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92908849 eV

  energy without entropy =      -13.93101237  energy(sigma->0) =      -13.92972978
  exchange ACFDT corr.  =        -0.00164847  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7293
    SETDIJ:  cpu time      1.2276: real time      1.2335
    TRIAL :  cpu time     64.7538: real time     65.3401
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1287: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     66.8353: real time     67.4358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3800395E-02  (-0.3931610E-02)
 number of electron      15.0000000 magnetization      -0.2734269
 augmentation part        0.0011496 magnetization      -0.0000387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -756.29096148
  -exchange      EXHF   =        33.68748614
  -V(xc)+E(xc)   XCENC  =       -83.42777596
  PAW double counting   =    100446.82095980  -100345.88260885
  entropy T*S    EENTRO =         0.00191420
  eigenvalues    EBANDS =       -36.53145743
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93288889 eV

  energy without entropy =      -13.93480308  energy(sigma->0) =      -13.93352695
  exchange ACFDT corr.  =        -0.00165231  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7283
    SETDIJ:  cpu time      1.2374: real time      1.2432
    TRIAL :  cpu time     64.6568: real time     65.2438
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1286: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     66.7471: real time     67.3473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3226996E-02  (-0.2752638E-02)
 number of electron      15.0000000 magnetization      -0.2734109
 augmentation part        0.0011920 magnetization      -0.0000296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -756.82807330
  -exchange      EXHF   =        33.69163068
  -V(xc)+E(xc)   XCENC  =       -83.42636686
  PAW double counting   =    100455.65129863  -100354.71292946
  entropy T*S    EENTRO =         0.00191481
  eigenvalues    EBANDS =       -36.00313479
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93611588 eV

  energy without entropy =      -13.93803070  energy(sigma->0) =      -13.93675415
  exchange ACFDT corr.  =        -0.00165715  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7292
    SETDIJ:  cpu time      1.2380: real time      1.2439
    TRIAL :  cpu time     64.6485: real time     65.2371
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     66.7407: real time     67.3430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2149145E-02  (-0.1574830E-02)
 number of electron      15.0000000 magnetization      -0.2733827
 augmentation part        0.0012322 magnetization      -0.0000222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -756.75092826
  -exchange      EXHF   =        33.69315934
  -V(xc)+E(xc)   XCENC  =       -83.42589836
  PAW double counting   =    100468.31670508  -100367.37829775
  entropy T*S    EENTRO =         0.00191750
  eigenvalues    EBANDS =       -36.08446493
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93826503 eV

  energy without entropy =      -13.94018253  energy(sigma->0) =      -13.93890419
  exchange ACFDT corr.  =        -0.00164875  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7289
    SETDIJ:  cpu time      1.2353: real time      1.2409
    TRIAL :  cpu time     64.7599: real time     65.3518
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1295: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.8494: real time     67.4547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1229362E-02  (-0.8195648E-03)
 number of electron      15.0000000 magnetization      -0.2734082
 augmentation part        0.0012676 magnetization      -0.0000158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -756.50699822
  -exchange      EXHF   =        33.69314272
  -V(xc)+E(xc)   XCENC  =       -83.42595896
  PAW double counting   =    100486.16575637  -100385.22722713
  entropy T*S    EENTRO =         0.00191481
  eigenvalues    EBANDS =       -36.32967169
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93949439 eV

  energy without entropy =      -13.94140920  energy(sigma->0) =      -13.94013266
  exchange ACFDT corr.  =        -0.00164250  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7295
    SETDIJ:  cpu time      1.2321: real time      1.2376
    TRIAL :  cpu time     64.5726: real time     65.1624
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     66.6595: real time     67.2626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6409096E-03  (-0.4988817E-03)
 number of electron      15.0000000 magnetization      -0.2734647
 augmentation part        0.0012975 magnetization      -0.0000103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -756.44569254
  -exchange      EXHF   =        33.69286236
  -V(xc)+E(xc)   XCENC  =       -83.42607987
  PAW double counting   =    100510.31468595  -100409.37607380
  entropy T*S    EENTRO =         0.00191012
  eigenvalues    EBANDS =       -36.39129724
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94013530 eV

  energy without entropy =      -13.94204541  energy(sigma->0) =      -13.94077200
  exchange ACFDT corr.  =        -0.00164426  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7287
    SETDIJ:  cpu time      1.2372: real time      1.2432
    TRIAL :  cpu time     64.8138: real time     65.4090
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1288: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     66.9041: real time     67.5133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3898338E-03  (-0.2619629E-03)
 number of electron      15.0000000 magnetization      -0.2734996
 augmentation part        0.0013222 magnetization      -0.0000063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -756.52299771
  -exchange      EXHF   =        33.69266425
  -V(xc)+E(xc)   XCENC  =       -83.42615237
  PAW double counting   =    100537.78461795  -100436.84596641
  entropy T*S    EENTRO =         0.00190974
  eigenvalues    EBANDS =       -36.31414598
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94052513 eV

  energy without entropy =      -13.94243487  energy(sigma->0) =      -13.94116171
  exchange ACFDT corr.  =        -0.00164929  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7297
    SETDIJ:  cpu time      1.2350: real time      1.2407
    TRIAL :  cpu time     64.7760: real time     65.3701
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1291: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     66.8655: real time     67.4730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2093420E-03  (-0.1720213E-03)
 number of electron      15.0000000 magnetization      -0.2735046
 augmentation part        0.0013418 magnetization      -0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -756.56200114
  -exchange      EXHF   =        33.69243949
  -V(xc)+E(xc)   XCENC  =       -83.42623722
  PAW double counting   =    100565.44050110  -100464.50185305
  entropy T*S    EENTRO =         0.00191413
  eigenvalues    EBANDS =       -36.27503842
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94073447 eV

  energy without entropy =      -13.94264861  energy(sigma->0) =      -13.94137252
  exchange ACFDT corr.  =        -0.00165083  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7293
    SETDIJ:  cpu time      1.2387: real time      1.2443
    TRIAL :  cpu time     64.6156: real time     65.2045
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     66.7081: real time     67.3104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1408725E-03  (-0.1018635E-03)
 number of electron      15.0000000 magnetization      -0.2735025
 augmentation part        0.0013580 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -756.51991722
  -exchange      EXHF   =        33.69220415
  -V(xc)+E(xc)   XCENC  =       -83.42633495
  PAW double counting   =    100591.65401344  -100490.71535380
  entropy T*S    EENTRO =         0.00191984
  eigenvalues    EBANDS =       -36.31694613
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94087535 eV

  energy without entropy =      -13.94279519  energy(sigma->0) =      -13.94151529
  exchange ACFDT corr.  =        -0.00164771  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7290
    SETDIJ:  cpu time      1.2377: real time      1.2436
    TRIAL :  cpu time     64.8686: real time     65.4574
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     66.9601: real time     67.5625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8306772E-04  (-0.5791943E-04)
 number of electron      15.0000000 magnetization      -0.2735086
 augmentation part        0.0013716 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -756.47295883
  -exchange      EXHF   =        33.69210914
  -V(xc)+E(xc)   XCENC  =       -83.42638444
  PAW double counting   =    100618.01988975  -100517.08129194
  entropy T*S    EENTRO =         0.00192430
  eigenvalues    EBANDS =       -36.36378697
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94095841 eV

  energy without entropy =      -13.94288272  energy(sigma->0) =      -13.94159985
  exchange ACFDT corr.  =        -0.00164303  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7294
    SETDIJ:  cpu time      1.2357: real time      1.2414
    TRIAL :  cpu time     64.9159: real time     65.5054
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1287: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     67.0053: real time     67.6083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4649459E-04  (-0.3085198E-04)
 number of electron      15.0000000 magnetization      -0.2735213
 augmentation part        0.0013828 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -756.47468624
  -exchange      EXHF   =        33.69220181
  -V(xc)+E(xc)   XCENC  =       -83.42636018
  PAW double counting   =    100644.15837925  -100543.21980955
  entropy T*S    EENTRO =         0.00192752
  eigenvalues    EBANDS =       -36.36219933
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94100491 eV

  energy without entropy =      -13.94293243  energy(sigma->0) =      -13.94164742
  exchange ACFDT corr.  =        -0.00163938  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7294
    SETDIJ:  cpu time      1.2454: real time      1.2510
    TRIAL :  cpu time     64.7939: real time     65.3865
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     66.8940: real time     67.5002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2508886E-04  (-0.1692291E-04)
 number of electron      15.0000000 magnetization      -0.2735328
 augmentation part        0.0013917 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -756.50532830
  -exchange      EXHF   =        33.69235904
  -V(xc)+E(xc)   XCENC  =       -83.42630609
  PAW double counting   =    100667.92775079  -100566.98920674
  entropy T*S    EENTRO =         0.00193053
  eigenvalues    EBANDS =       -36.33177126
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94103000 eV

  energy without entropy =      -13.94296053  energy(sigma->0) =      -13.94167351
  exchange ACFDT corr.  =        -0.00163688  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7286
    SETDIJ:  cpu time      1.2368: real time      1.2432
    TRIAL :  cpu time     64.6273: real time     65.2144
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1292: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     66.7180: real time     67.3190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1358087E-04  (-0.9749888E-05)
 number of electron      15.0000000 magnetization      -0.2735402
 augmentation part        0.0013983 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -756.52359023
  -exchange      EXHF   =        33.69244202
  -V(xc)+E(xc)   XCENC  =       -83.42627637
  PAW double counting   =    100687.73926490  -100586.80075653
  entropy T*S    EENTRO =         0.00193384
  eigenvalues    EBANDS =       -36.31360294
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94104358 eV

  energy without entropy =      -13.94297742  energy(sigma->0) =      -13.94168819
  exchange ACFDT corr.  =        -0.00163459  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7288
    SETDIJ:  cpu time      1.2377: real time      1.2434
    TRIAL :  cpu time     64.6083: real time     65.1974
    CORREC:  cpu time      0.0015: real time      0.0016
    EDDIAG:  cpu time     64.5139: real time     65.0864
    CHARGE:  cpu time      0.1284: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time    131.2129: real time    132.3883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8215749E-05  (-0.6191228E-05)
 number of electron      15.0000000 magnetization      -0.2735454
 augmentation part        0.0014028 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.10816078
  -Hartree energ DENC   =      -756.51793712
  -exchange      EXHF   =        33.69237773
  -V(xc)+E(xc)   XCENC  =       -83.42628260
  PAW double counting   =    100703.10830296  -100602.16981352
  entropy T*S    EENTRO =         0.00193722
  eigenvalues    EBANDS =       -36.31922670
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94105179 eV

  energy without entropy =      -13.94298901  energy(sigma->0) =      -13.94169753
  exchange ACFDT corr.  =        -0.00163203  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0119


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7976       2 -69.7105       3 -69.8325       4 -69.7118       5 -69.8001
 
 
 
 E-fermi :   3.2213     XC(G=0):  -5.0746     alpha+bet : -8.9779

 Fermi energy:         3.2213121923

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0426      1.00000
      2     -10.0712      1.00000
      3      -8.6372      1.00000
      4      -6.6246      1.00000
      5      -4.0530      1.00000
      6      -1.3699      1.00000
      7       2.0031      1.00000
      8       4.9117     -0.00000
      9       5.4345     -0.00000
     10       7.9912     -0.00000
     11       8.1389     -0.00000
     12      11.9752      0.00000
     13      12.3078      0.00000
     14      15.8971      0.00000
     15      15.8980      0.00000
     16      15.8994      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4316      1.00000
      2      -9.4586      1.00000
      3      -8.0212      1.00000
      4      -6.0013      1.00000
      5      -3.4145      1.00000
      6      -0.7460      1.00000
      7       2.6251      1.00010
      8       5.4390     -0.00000
      9       5.9445     -0.00000
     10       8.4506     -0.00000
     11       8.5906     -0.00000
     12      10.4937      0.00000
     13      11.0879      0.00000
     14      12.2698      0.00000
     15      12.4743      0.00000
     16      12.9284      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4316      1.00000
      2      -9.4586      1.00000
      3      -8.0212      1.00000
      4      -6.0013      1.00000
      5      -3.4145      1.00000
      6      -0.7460      1.00000
      7       2.6251      1.00010
      8       5.4390     -0.00000
      9       5.9445     -0.00000
     10       8.4506     -0.00000
     11       8.5906     -0.00000
     12      10.4937      0.00000
     13      11.0879      0.00000
     14      12.2698      0.00000
     15      12.4743      0.00000
     16      12.9284      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4316      1.00000
      2      -9.4586      1.00000
      3      -8.0212      1.00000
      4      -6.0013      1.00000
      5      -3.4145      1.00000
      6      -0.7460      1.00000
      7       2.6251      1.00010
      8       5.4390     -0.00000
      9       5.9445     -0.00000
     10       8.4506     -0.00000
     11       8.5906     -0.00000
     12      10.4937      0.00000
     13      11.0879      0.00000
     14      12.2698      0.00000
     15      12.4743      0.00000
     16      12.9284      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5977      1.00000
      2      -7.6191      1.00000
      3      -6.1725      1.00000
      4      -4.1361      1.00000
      5      -1.5306      1.00000
      6       1.0571      1.00000
      7       3.8013     -0.00017
      8       4.7145     -0.00000
      9       5.4369     -0.00000
     10       6.5474     -0.00000
     11       7.2075     -0.00000
     12       7.5253     -0.00000
     13       8.4141     -0.00000
     14       9.9604      0.00000
     15      10.2331      0.00000
     16      10.5840      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5977      1.00000
      2      -7.6191      1.00000
      3      -6.1725      1.00000
      4      -4.1361      1.00000
      5      -1.5306      1.00000
      6       1.0571      1.00000
      7       3.8013     -0.00017
      8       4.7145     -0.00000
      9       5.4369     -0.00000
     10       6.5474     -0.00000
     11       7.2075     -0.00000
     12       7.5253     -0.00000
     13       8.4141     -0.00000
     14       9.9604      0.00000
     15      10.2331      0.00000
     16      10.5840      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5977      1.00000
      2      -7.6191      1.00000
      3      -6.1725      1.00000
      4      -4.1361      1.00000
      5      -1.5306      1.00000
      6       1.0571      1.00000
      7       3.8013     -0.00017
      8       4.7145     -0.00000
      9       5.4369     -0.00000
     10       6.5474     -0.00000
     11       7.2075     -0.00000
     12       7.5253     -0.00000
     13       8.4141     -0.00000
     14       9.9604      0.00000
     15      10.2331      0.00000
     16      10.5840      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5304      1.00000
      2      -4.5450      1.00000
      3      -3.0993      1.00000
      4      -1.2571      1.00000
      5      -1.1357      1.00000
      6      -0.2894      1.00000
      7       1.0934      1.00000
      8       2.0925      1.00000
      9       3.4252     -0.02671
     10       4.2233     -0.00000
     11       5.8408     -0.00000
     12       7.2562     -0.00000
     13       8.0851     -0.00000
     14       9.6173      0.00000
     15      10.0227      0.00000
     16      10.5420      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5304      1.00000
      2      -4.5450      1.00000
      3      -3.0993      1.00000
      4      -1.2571      1.00000
      5      -1.1357      1.00000
      6      -0.2894      1.00000
      7       1.0934      1.00000
      8       2.0925      1.00000
      9       3.4252     -0.02671
     10       4.2233     -0.00000
     11       5.8408     -0.00000
     12       7.2562     -0.00000
     13       8.0851     -0.00000
     14       9.6174      0.00000
     15      10.0227      0.00000
     16      10.4151      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5304      1.00000
      2      -4.5450      1.00000
      3      -3.0993      1.00000
      4      -1.2571      1.00000
      5      -1.1357      1.00000
      6      -0.2894      1.00000
      7       1.0934      1.00000
      8       2.0925      1.00000
      9       3.4252     -0.02671
     10       4.2233     -0.00000
     11       5.8408     -0.00000
     12       7.2562     -0.00000
     13       8.0851     -0.00000
     14       9.6175      0.00000
     15      10.0227      0.00000
     16      10.3093      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2096      1.00000
      2      -8.2331      1.00000
      3      -6.7894      1.00000
      4      -4.7576      1.00000
      5      -2.1505      1.00000
      6       0.4789      1.00000
      7       3.7602     -0.00047
      8       6.2810     -0.00000
      9       6.8707     -0.00000
     10       7.7253     -0.00000
     11       7.8486     -0.00000
     12       8.4371     -0.00000
     13       8.6290     -0.00000
     14       9.4893      0.00000
     15       9.7523      0.00000
     16       9.8124      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2096      1.00000
      2      -8.2331      1.00000
      3      -6.7894      1.00000
      4      -4.7576      1.00000
      5      -2.1505      1.00000
      6       0.4789      1.00000
      7       3.7602     -0.00047
      8       6.2810     -0.00000
      9       6.8707     -0.00000
     10       7.7253     -0.00000
     11       7.8486     -0.00000
     12       8.4371     -0.00000
     13       8.6290     -0.00000
     14       9.4893      0.00000
     15       9.7523      0.00000
     16       9.8080      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2096      1.00000
      2      -8.2331      1.00000
      3      -6.7894      1.00000
      4      -4.7576      1.00000
      5      -2.1505      1.00000
      6       0.4789      1.00000
      7       3.7602     -0.00047
      8       6.2810     -0.00000
      9       6.8707     -0.00000
     10       7.7253     -0.00000
     11       7.8486     -0.00000
     12       8.4371     -0.00000
     13       8.6290     -0.00000
     14       9.4893      0.00000
     15       9.7523      0.00000
     16       9.8112      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7616      1.00000
      2      -5.7790      1.00000
      3      -4.3280      1.00000
      4      -2.2937      1.00000
      5       0.2289      1.00000
      6       1.6864      1.00000
      7       2.5505      1.00001
      8       3.4006     -0.01008
      9       4.3409     -0.00000
     10       5.5381     -0.00000
     11       6.0926     -0.00000
     12       6.4401     -0.00000
     13       7.0853     -0.00000
     14       8.1583     -0.00000
     15       8.6906      0.00000
     16       9.0479      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7616      1.00000
      2      -5.7790      1.00000
      3      -4.3280      1.00000
      4      -2.2937      1.00000
      5       0.2289      1.00000
      6       1.6864      1.00000
      7       2.5505      1.00001
      8       3.4006     -0.01007
      9       4.3409     -0.00000
     10       5.5381     -0.00000
     11       6.0926     -0.00000
     12       6.4401     -0.00000
     13       7.0853     -0.00000
     14       8.1583     -0.00000
     15       8.6915      0.00000
     16       9.0479      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7616      1.00000
      2      -5.7790      1.00000
      3      -4.3280      1.00000
      4      -2.2937      1.00000
      5       0.2289      1.00000
      6       1.6864      1.00000
      7       2.5505      1.00001
      8       3.4006     -0.01008
      9       4.3409     -0.00000
     10       5.5381     -0.00000
     11       6.0926     -0.00000
     12       6.4401     -0.00000
     13       7.0853     -0.00000
     14       8.1582     -0.00000
     15       8.6928      0.00000
     16       9.0479      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7616      1.00000
      2      -5.7790      1.00000
      3      -4.3280      1.00000
      4      -2.2937      1.00000
      5       0.2289      1.00000
      6       1.6864      1.00000
      7       2.5505      1.00001
      8       3.4006     -0.01008
      9       4.3409     -0.00000
     10       5.5381     -0.00000
     11       6.0926     -0.00000
     12       6.4401     -0.00000
     13       7.0853     -0.00000
     14       8.1582     -0.00000
     15       8.6907      0.00000
     16       9.0479      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7616      1.00000
      2      -5.7790      1.00000
      3      -4.3280      1.00000
      4      -2.2937      1.00000
      5       0.2289      1.00000
      6       1.6864      1.00000
      7       2.5505      1.00001
      8       3.4006     -0.01008
      9       4.3409     -0.00000
     10       5.5381     -0.00000
     11       6.0926     -0.00000
     12       6.4401     -0.00000
     13       7.0853     -0.00000
     14       8.1582     -0.00000
     15       8.6905      0.00000
     16       9.0479      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7616      1.00000
      2      -5.7790      1.00000
      3      -4.3280      1.00000
      4      -2.2937      1.00000
      5       0.2289      1.00000
      6       1.6864      1.00000
      7       2.5505      1.00001
      8       3.4006     -0.01008
      9       4.3409     -0.00000
     10       5.5381     -0.00000
     11       6.0926     -0.00000
     12       6.4401     -0.00000
     13       7.0853     -0.00000
     14       8.1583     -0.00000
     15       8.6913      0.00000
     16       9.0479      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0963      1.00000
      2      -3.0595      1.00000
      3      -2.1258      1.00000
      4      -2.0887      1.00000
      5      -0.9331      1.00000
      6      -0.4933      1.00000
      7       1.1356      1.00000
      8       1.9982      1.00000
      9       3.9448     -0.00000
     10       4.1180     -0.00000
     11       5.2027     -0.00000
     12       6.2191     -0.00000
     13       6.5194     -0.00000
     14       6.9707     -0.00000
     15       7.8165     -0.00000
     16       9.2458      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0963      1.00000
      2      -3.0595      1.00000
      3      -2.1258      1.00000
      4      -2.0887      1.00000
      5      -0.9331      1.00000
      6      -0.4933      1.00000
      7       1.1356      1.00000
      8       1.9982      1.00000
      9       3.9448     -0.00000
     10       4.1180     -0.00000
     11       5.2027     -0.00000
     12       6.2191     -0.00000
     13       6.5194     -0.00000
     14       6.9707     -0.00000
     15       7.8165     -0.00000
     16       9.2458      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0963      1.00000
      2      -3.0595      1.00000
      3      -2.1258      1.00000
      4      -2.0887      1.00000
      5      -0.9331      1.00000
      6      -0.4933      1.00000
      7       1.1356      1.00000
      8       1.9982      1.00000
      9       3.9448     -0.00000
     10       4.1180     -0.00000
     11       5.2027     -0.00000
     12       6.2191     -0.00000
     13       6.5194     -0.00000
     14       6.9707     -0.00000
     15       7.8165     -0.00000
     16       9.2458      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6954      1.00000
      2      -2.7222      1.00000
      3      -1.3014      1.00000
      4       0.4791      1.00000
      5       0.5773      1.00000
      6       0.5959      1.00000
      7       1.3407      1.00000
      8       1.5665      1.00000
      9       2.7618      1.00271
     10       2.8430      1.01103
     11       4.3141     -0.00000
     12       4.9790     -0.00000
     13       5.6817     -0.00000
     14       6.0089     -0.00000
     15       7.6897     -0.00000
     16       7.6963     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6954      1.00000
      2      -2.7222      1.00000
      3      -1.3014      1.00000
      4       0.4791      1.00000
      5       0.5773      1.00000
      6       0.5959      1.00000
      7       1.3407      1.00000
      8       1.5665      1.00000
      9       2.7618      1.00271
     10       2.8430      1.01103
     11       4.3141     -0.00000
     12       4.9790     -0.00000
     13       5.6817     -0.00000
     14       6.0089     -0.00000
     15       7.6897     -0.00000
     16       7.6963     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6954      1.00000
      2      -2.7222      1.00000
      3      -1.3014      1.00000
      4       0.4791      1.00000
      5       0.5773      1.00000
      6       0.5959      1.00000
      7       1.3407      1.00000
      8       1.5665      1.00000
      9       2.7618      1.00271
     10       2.8430      1.01103
     11       4.3141     -0.00000
     12       4.9790     -0.00000
     13       5.6817     -0.00000
     14       6.0089     -0.00000
     15       7.6897     -0.00000
     16       7.6963     -0.00000
 Fermi energy:         3.2213121923

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1315      1.00000
      2     -10.2031      1.00000
      3      -8.7348      1.00000
      4      -6.7425      1.00000
      5      -4.1651      1.00000
      6      -1.5818      1.00000
      7       1.9097      1.00000
      8       4.8413     -0.00000
      9       5.4084     -0.00000
     10       7.9490     -0.00000
     11       8.0868     -0.00000
     12      11.9199      0.00000
     13      12.2666      0.00000
     14      15.8354      0.00000
     15      15.8430      0.00000
     16      15.8500      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5214      1.00000
      2      -9.5927      1.00000
      3      -8.1205      1.00000
      4      -6.1226      1.00000
      5      -3.5307      1.00000
      6      -0.9685      1.00000
      7       2.5279      1.00001
      8       5.3647     -0.00000
      9       5.9185     -0.00000
     10       8.4046     -0.00000
     11       8.5438     -0.00000
     12      10.4196      0.00000
     13      10.9725      0.00000
     14      12.1998      0.00000
     15      12.4128      0.00000
     16      12.8766      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5214      1.00000
      2      -9.5927      1.00000
      3      -8.1205      1.00000
      4      -6.1226      1.00000
      5      -3.5307      1.00000
      6      -0.9685      1.00000
      7       2.5279      1.00001
      8       5.3647     -0.00000
      9       5.9185     -0.00000
     10       8.4046     -0.00000
     11       8.5438     -0.00000
     12      10.4196      0.00000
     13      10.9725      0.00000
     14      12.1998      0.00000
     15      12.4128      0.00000
     16      12.8766      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5214      1.00000
      2      -9.5927      1.00000
      3      -8.1205      1.00000
      4      -6.1226      1.00000
      5      -3.5307      1.00000
      6      -0.9685      1.00000
      7       2.5279      1.00001
      8       5.3647     -0.00000
      9       5.9185     -0.00000
     10       8.4046     -0.00000
     11       8.5438     -0.00000
     12      10.4196      0.00000
     13      10.9725      0.00000
     14      12.1998      0.00000
     15      12.4128      0.00000
     16      12.8766      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6901      1.00000
      2      -7.7602      1.00000
      3      -6.2755      1.00000
      4      -4.2643      1.00000
      5      -1.6494      1.00000
      6       0.8332      1.00000
      7       3.7167     -0.00132
      8       4.5439     -0.00000
      9       5.2909     -0.00000
     10       6.4601     -0.00000
     11       7.1221     -0.00000
     12       7.4875     -0.00000
     13       8.3096     -0.00000
     14       9.9152      0.00000
     15      10.1543      0.00000
     16      10.5279      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6901      1.00000
      2      -7.7602      1.00000
      3      -6.2755      1.00000
      4      -4.2643      1.00000
      5      -1.6494      1.00000
      6       0.8332      1.00000
      7       3.7167     -0.00132
      8       4.5439     -0.00000
      9       5.2909     -0.00000
     10       6.4601     -0.00000
     11       7.1221     -0.00000
     12       7.4875     -0.00000
     13       8.3096     -0.00000
     14       9.9152      0.00000
     15      10.1543      0.00000
     16      10.5279      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6901      1.00000
      2      -7.7602      1.00000
      3      -6.2755      1.00000
      4      -4.2643      1.00000
      5      -1.6494      1.00000
      6       0.8332      1.00000
      7       3.7167     -0.00132
      8       4.5439     -0.00000
      9       5.2909     -0.00000
     10       6.4601     -0.00000
     11       7.1221     -0.00000
     12       7.4875     -0.00000
     13       8.3096     -0.00000
     14       9.9152      0.00000
     15      10.1543      0.00000
     16      10.5279      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6280      1.00000
      2      -4.6994      1.00000
      3      -3.2048      1.00000
      4      -1.3597      1.00000
      5      -1.2542      1.00000
      6      -0.4374      1.00000
      7       1.0118      1.00000
      8       1.8974      1.00000
      9       3.2789      0.27057
     10       3.9842     -0.00000
     11       5.7275     -0.00000
     12       7.1586     -0.00000
     13       7.9180     -0.00000
     14       9.5489      0.00000
     15       9.9914      0.00000
     16      10.1178      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6280      1.00000
      2      -4.6994      1.00000
      3      -3.2048      1.00000
      4      -1.3597      1.00000
      5      -1.2542      1.00000
      6      -0.4374      1.00000
      7       1.0118      1.00000
      8       1.8974      1.00000
      9       3.2789      0.27057
     10       3.9842     -0.00000
     11       5.7275     -0.00000
     12       7.1586     -0.00000
     13       7.9180     -0.00000
     14       9.5489      0.00000
     15       9.9914      0.00000
     16      10.1178      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6280      1.00000
      2      -4.6994      1.00000
      3      -3.2048      1.00000
      4      -1.3597      1.00000
      5      -1.2542      1.00000
      6      -0.4374      1.00000
      7       1.0118      1.00000
      8       1.8974      1.00000
      9       3.2789      0.27057
     10       3.9842     -0.00000
     11       5.7275     -0.00000
     12       7.1586     -0.00000
     13       7.9179     -0.00000
     14       9.5488      0.00000
     15       9.9914      0.00000
     16      10.1486      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3010      1.00000
      2      -8.3715      1.00000
      3      -6.8913      1.00000
      4      -4.8841      1.00000
      5      -2.2714      1.00000
      6       0.2441      1.00000
      7       3.6574     -0.00433
      8       6.1884     -0.00000
      9       6.8507     -0.00000
     10       7.6503     -0.00000
     11       7.7777     -0.00000
     12       8.2921     -0.00000
     13       8.4852     -0.00000
     14       9.4191      0.00000
     15       9.6903      0.00000
     16       9.7422      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3010      1.00000
      2      -8.3715      1.00000
      3      -6.8913      1.00000
      4      -4.8841      1.00000
      5      -2.2714      1.00000
      6       0.2441      1.00000
      7       3.6574     -0.00433
      8       6.1884     -0.00000
      9       6.8507     -0.00000
     10       7.6503     -0.00000
     11       7.7777     -0.00000
     12       8.2921     -0.00000
     13       8.4852     -0.00000
     14       9.4191      0.00000
     15       9.6903      0.00000
     16       9.7426      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3010      1.00000
      2      -8.3715      1.00000
      3      -6.8913      1.00000
      4      -4.8841      1.00000
      5      -2.2714      1.00000
      6       0.2441      1.00000
      7       3.6574     -0.00433
      8       6.1884     -0.00000
      9       6.8507     -0.00000
     10       7.6503     -0.00000
     11       7.7777     -0.00000
     12       8.2921     -0.00000
     13       8.4852     -0.00000
     14       9.4191      0.00000
     15       9.6903      0.00000
     16       9.7491      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8561      1.00000
      2      -5.9260      1.00000
      3      -4.4318      1.00000
      4      -2.4211      1.00000
      5       0.1267      1.00000
      6       1.6042      1.00000
      7       2.4224      1.00000
      8       3.0779      0.96658
      9       4.2346     -0.00000
     10       5.4513     -0.00000
     11       5.9683     -0.00000
     12       6.3055     -0.00000
     13       6.9699     -0.00000
     14       8.0867     -0.00000
     15       8.5769     -0.00000
     16       9.0128      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8561      1.00000
      2      -5.9260      1.00000
      3      -4.4318      1.00000
      4      -2.4211      1.00000
      5       0.1267      1.00000
      6       1.6042      1.00000
      7       2.4224      1.00000
      8       3.0779      0.96658
      9       4.2346     -0.00000
     10       5.4513     -0.00000
     11       5.9683     -0.00000
     12       6.3055     -0.00000
     13       6.9699     -0.00000
     14       8.0867     -0.00000
     15       8.5790     -0.00000
     16       9.0128      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8561      1.00000
      2      -5.9260      1.00000
      3      -4.4318      1.00000
      4      -2.4211      1.00000
      5       0.1267      1.00000
      6       1.6042      1.00000
      7       2.4224      1.00000
      8       3.0779      0.96658
      9       4.2346     -0.00000
     10       5.4513     -0.00000
     11       5.9683     -0.00000
     12       6.3055     -0.00000
     13       6.9699     -0.00000
     14       8.0867     -0.00000
     15       8.5780     -0.00000
     16       9.0128      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8561      1.00000
      2      -5.9260      1.00000
      3      -4.4318      1.00000
      4      -2.4211      1.00000
      5       0.1267      1.00000
      6       1.6042      1.00000
      7       2.4224      1.00000
      8       3.0779      0.96658
      9       4.2346     -0.00000
     10       5.4513     -0.00000
     11       5.9683     -0.00000
     12       6.3055     -0.00000
     13       6.9699     -0.00000
     14       8.0867     -0.00000
     15       8.5797     -0.00000
     16       9.0128      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8561      1.00000
      2      -5.9260      1.00000
      3      -4.4318      1.00000
      4      -2.4211      1.00000
      5       0.1267      1.00000
      6       1.6042      1.00000
      7       2.4224      1.00000
      8       3.0779      0.96658
      9       4.2346     -0.00000
     10       5.4513     -0.00000
     11       5.9683     -0.00000
     12       6.3055     -0.00000
     13       6.9699     -0.00000
     14       8.0867     -0.00000
     15       8.5766     -0.00000
     16       9.0129      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8561      1.00000
      2      -5.9260      1.00000
      3      -4.4318      1.00000
      4      -2.4211      1.00000
      5       0.1267      1.00000
      6       1.6042      1.00000
      7       2.4224      1.00000
      8       3.0779      0.96658
      9       4.2346     -0.00000
     10       5.4513     -0.00000
     11       5.9683     -0.00000
     12       6.3055     -0.00000
     13       6.9699     -0.00000
     14       8.0867     -0.00000
     15       8.5770     -0.00000
     16       9.0129      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1991      1.00000
      2      -3.1511      1.00000
      3      -2.2760      1.00000
      4      -2.2553      1.00000
      5      -1.0335      1.00000
      6      -0.5928      1.00000
      7       1.0654      1.00000
      8       1.7982      1.00000
      9       3.8331     -0.00007
     10       4.0116     -0.00000
     11       5.1142     -0.00000
     12       6.0816     -0.00000
     13       6.2968     -0.00000
     14       6.7451     -0.00000
     15       7.7331     -0.00000
     16       9.1460      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1991      1.00000
      2      -3.1511      1.00000
      3      -2.2760      1.00000
      4      -2.2553      1.00000
      5      -1.0335      1.00000
      6      -0.5928      1.00000
      7       1.0654      1.00000
      8       1.7982      1.00000
      9       3.8331     -0.00007
     10       4.0116     -0.00000
     11       5.1142     -0.00000
     12       6.0816     -0.00000
     13       6.2968     -0.00000
     14       6.7451     -0.00000
     15       7.7331     -0.00000
     16       9.1451      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1991      1.00000
      2      -3.1511      1.00000
      3      -2.2760      1.00000
      4      -2.2553      1.00000
      5      -1.0335      1.00000
      6      -0.5928      1.00000
      7       1.0654      1.00000
      8       1.7982      1.00000
      9       3.8331     -0.00007
     10       4.0116     -0.00000
     11       5.1142     -0.00000
     12       6.0816     -0.00000
     13       6.2968     -0.00000
     14       6.7451     -0.00000
     15       7.7331     -0.00000
     16       9.1456      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7903      1.00000
      2      -2.8719      1.00000
      3      -1.4021      1.00000
      4       0.3744      1.00000
      5       0.4912      1.00000
      6       0.5008      1.00000
      7       1.2301      1.00000
      8       1.4265      1.00000
      9       2.6816      1.00045
     10       2.7432      1.00183
     11       4.1336     -0.00000
     12       4.8680     -0.00000
     13       5.5314     -0.00000
     14       5.7808     -0.00000
     15       7.5688     -0.00000
     16       7.5912     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7903      1.00000
      2      -2.8719      1.00000
      3      -1.4021      1.00000
      4       0.3744      1.00000
      5       0.4912      1.00000
      6       0.5008      1.00000
      7       1.2301      1.00000
      8       1.4265      1.00000
      9       2.6816      1.00045
     10       2.7432      1.00183
     11       4.1336     -0.00000
     12       4.8680     -0.00000
     13       5.5314     -0.00000
     14       5.7808     -0.00000
     15       7.5688     -0.00000
     16       7.5912     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7903      1.00000
      2      -2.8719      1.00000
      3      -1.4021      1.00000
      4       0.3744      1.00000
      5       0.4912      1.00000
      6       0.5008      1.00000
      7       1.2301      1.00000
      8       1.4265      1.00000
      9       2.6816      1.00045
     10       2.7432      1.00183
     11       4.1336     -0.00000
     12       4.8680     -0.00000
     13       5.5314     -0.00000
     14       5.7808     -0.00000
     15       7.5688     -0.00000
     16       7.5912     -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
  8.063  13.764   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.764  23.489   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.008  -0.014  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 13.766  23.493   0.000  -0.006  -0.000  -0.000  -0.017  -0.000
 -0.000   0.000   1.881   0.000   0.000   5.468   0.000   0.000
 -0.003  -0.006   0.000   1.881  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.763   0.000   0.000
 -0.010  -0.017   0.000   5.471  -0.000   0.000  15.770  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.374 -61.633   0.000   0.237   0.000  -0.000  -0.076  -0.000
-61.633  32.925  -0.000  -0.135  -0.000   0.000   0.042   0.000
  0.000  -0.000   2.143   0.000  -0.000  -0.332   0.000   0.000
  0.237  -0.135   0.000   1.741   0.000  -0.000  -0.268  -0.000
  0.000  -0.000  -0.000   0.000   2.143   0.000  -0.000  -0.332
 -0.000   0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.076   0.042   0.000  -0.268  -0.000   0.000   0.041   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
 -2.236   1.181   0.000   0.449  -0.000  -0.000  -0.064   0.000
  1.181  -0.623  -0.000  -0.238   0.000   0.000   0.034  -0.000
  0.000  -0.000  -0.012  -0.000   0.000   0.002   0.000  -0.000
  0.449  -0.238  -0.000  -0.053  -0.000   0.000   0.008   0.000
 -0.000   0.000   0.000  -0.000  -0.012  -0.000   0.000   0.002
 -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000
 -0.064   0.034   0.000   0.008   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.002   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0019
    FORHF :  cpu time     44.6308: real time     44.9752
    FORNL :  cpu time      0.3888: real time      0.3945
    FORCOR:  cpu time      1.9526: real time      1.9649
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.354E-05 -.127E-05 0.190E+03   0.527E-13 0.312E-13 -.188E+03   0.424E-05 0.141E-05 -.188E+01
   0.310E-05 -.295E-05 0.940E+02   -.732E-15 0.467E-14 -.946E+02   -.280E-05 0.287E-05 0.618E+00
   0.967E-06 0.234E-05 0.120E-01   -.163E-12 -.951E-13 -.119E-01   0.654E-06 -.225E-05 0.254E-02
   -.683E-05 0.231E-05 -.940E+02   0.156E-12 0.938E-13 0.946E+02   0.761E-05 -.113E-05 -.609E+00
   0.241E-06 0.731E-07 -.190E+03   -.545E-13 -.315E-13 0.188E+03   -.667E-07 0.463E-07 0.189E+01
 -----------------------------------------------------------------------------------------------
   -.624E-05 0.590E-06 -.789E-02   -.971E-14 0.313E-14 0.284E-13   0.963E-05 0.953E-06 0.212E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.011469
      0.00000      0.00000      2.27306        -0.000000     -0.000000      0.013373
      1.42873      0.82488      4.55205         0.000001     -0.000000     -0.000309
      2.85746      1.64976      6.83058         0.000000      0.000001     -0.011114
      0.00000      0.00000      9.10344        -0.000001     -0.000000      0.009519
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000002      0.014290


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94105179 eV

  energy  without entropy=      -13.94298901  energy(sigma->0) =      -13.94169753
 
 d Force = 0.1584107E-03[-0.814E-04, 0.398E-03]  d Energy = 0.2319679E-03-0.736E-04
 d Force =-0.3867332E+01[-0.387E+01,-0.386E+01]  d Ewald  =-0.3867332E+01 0.464E-06


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


    POTLOK:  cpu time      1.9698: real time      1.9820


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.190E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  22.6117
 eigenvalue spectrum of G is 22.6117


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


    WAVPRE:  cpu time      0.0061: real time      0.0705
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0326: real time      0.0327
    POTLOK:  cpu time      1.9669: real time      1.9796
    EDDIAG:  cpu time     64.2117: real time     64.7814
    CHARGE:  cpu time      0.1280: real time      0.1294
 writing wavefunctions
     LOOP+:  cpu time   1115.6738: real time   1126.1525


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


    POTLOK:  cpu time      0.7240: real time      0.7305
    SETDIJ:  cpu time      1.2356: real time      1.2412
    TRIAL :  cpu time     64.5345: real time     65.1242
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     66.6283: real time     67.2319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4671407E-03  (-0.1608960E-03)
 number of electron      15.0000000 magnetization      -0.2737025
 augmentation part        0.0014051 magnetization      -0.0000110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.92786091
  -Hartree energ DENC   =      -757.12479824
  -exchange      EXHF   =        33.69462420
  -V(xc)+E(xc)   XCENC  =       -83.42561919
  PAW double counting   =    100722.63514264  -100621.69687965
  entropy T*S    EENTRO =         0.00193067
  eigenvalues    EBANDS =       -36.53422637
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94057644 eV

  energy without entropy =      -13.94250711  energy(sigma->0) =      -13.94121999
  exchange ACFDT corr.  =        -0.00162970  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7301
    SETDIJ:  cpu time      1.2356: real time      1.2416
    TRIAL :  cpu time     64.7410: real time     65.3294
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1289: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     66.8316: real time     67.4338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1374624E-03  (-0.1459685E-03)
 number of electron      15.0000000 magnetization      -0.2737289
 augmentation part        0.0014074 magnetization      -0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.92786091
  -Hartree energ DENC   =      -757.27148253
  -exchange      EXHF   =        33.69541629
  -V(xc)+E(xc)   XCENC  =       -83.42534992
  PAW double counting   =    100726.01119591  -100625.07295054
  entropy T*S    EENTRO =         0.00192737
  eigenvalues    EBANDS =       -36.38871895
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94071390 eV

  energy without entropy =      -13.94264127  energy(sigma->0) =      -13.94135636
  exchange ACFDT corr.  =        -0.00163288  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2365: real time      1.2421
    TRIAL :  cpu time     64.4418: real time     65.0280
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     66.5327: real time     67.1325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1243565E-03  (-0.1048911E-03)
 number of electron      15.0000000 magnetization      -0.2737408
 augmentation part        0.0014104 magnetization      -0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.92786091
  -Hartree energ DENC   =      -757.35637932
  -exchange      EXHF   =        33.69608014
  -V(xc)+E(xc)   XCENC  =       -83.42513417
  PAW double counting   =    100729.50302401  -100628.56481878
  entropy T*S    EENTRO =         0.00192634
  eigenvalues    EBANDS =       -36.30478267
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94083826 eV

  energy without entropy =      -13.94276460  energy(sigma->0) =      -13.94148037
  exchange ACFDT corr.  =        -0.00163473  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7290
    SETDIJ:  cpu time      1.2392: real time      1.2451
    TRIAL :  cpu time     64.5314: real time     65.1247
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     66.6241: real time     67.2312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8905269E-04  (-0.6366831E-04)
 number of electron      15.0000000 magnetization      -0.2737512
 augmentation part        0.0014131 magnetization      -0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.92786091
  -Hartree energ DENC   =      -757.33798480
  -exchange      EXHF   =        33.69632929
  -V(xc)+E(xc)   XCENC  =       -83.42506745
  PAW double counting   =    100732.03456564  -100631.09635392
  entropy T*S    EENTRO =         0.00192590
  eigenvalues    EBANDS =       -36.32358756
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94092731 eV

  energy without entropy =      -13.94285321  energy(sigma->0) =      -13.94156928
  exchange ACFDT corr.  =        -0.00163454  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7294
    SETDIJ:  cpu time      1.2372: real time      1.2429
    TRIAL :  cpu time     64.5960: real time     65.1799
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1287: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     66.6871: real time     67.2845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5275849E-04  (-0.3647037E-04)
 number of electron      15.0000000 magnetization      -0.2737683
 augmentation part        0.0014155 magnetization      -0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.92786091
  -Hartree energ DENC   =      -757.29521052
  -exchange      EXHF   =        33.69635846
  -V(xc)+E(xc)   XCENC  =       -83.42507367
  PAW double counting   =    100733.93818176  -100632.99995342
  entropy T*S    EENTRO =         0.00192487
  eigenvalues    EBANDS =       -36.36645374
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94098007 eV

  energy without entropy =      -13.94290494  energy(sigma->0) =      -13.94162169
  exchange ACFDT corr.  =        -0.00163421  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7293
    SETDIJ:  cpu time      1.2415: real time      1.2471
    TRIAL :  cpu time     64.5762: real time     65.1676
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1296: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     66.6724: real time     67.2770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3101994E-04  (-0.2306478E-04)
 number of electron      15.0000000 magnetization      -0.2737883
 augmentation part        0.0014178 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.92786091
  -Hartree energ DENC   =      -757.28723922
  -exchange      EXHF   =        33.69637303
  -V(xc)+E(xc)   XCENC  =       -83.42507576
  PAW double counting   =    100736.05795623  -100635.11970752
  entropy T*S    EENTRO =         0.00192376
  eigenvalues    EBANDS =       -36.37448788
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94101109 eV

  energy without entropy =      -13.94293484  energy(sigma->0) =      -13.94165234
  exchange ACFDT corr.  =        -0.00163489  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7296
    SETDIJ:  cpu time      1.2369: real time      1.2426
    TRIAL :  cpu time     64.4303: real time     65.0179
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1296: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.5220: real time     67.1230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1956383E-04  (-0.1438078E-04)
 number of electron      15.0000000 magnetization      -0.2738041
 augmentation part        0.0014199 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.92786091
  -Hartree energ DENC   =      -757.30411798
  -exchange      EXHF   =        33.69640169
  -V(xc)+E(xc)   XCENC  =       -83.42506535
  PAW double counting   =    100738.52043911  -100637.58217593
  entropy T*S    EENTRO =         0.00192346
  eigenvalues    EBANDS =       -36.35768110
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94103065 eV

  energy without entropy =      -13.94295411  energy(sigma->0) =      -13.94167180
  exchange ACFDT corr.  =        -0.00163595  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7295
    SETDIJ:  cpu time      1.2378: real time      1.2435
    TRIAL :  cpu time     64.8023: real time     65.3960
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1285: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     66.8938: real time     67.5010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1241434E-04  (-0.9765959E-05)
 number of electron      15.0000000 magnetization      -0.2738142
 augmentation part        0.0014218 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.92786091
  -Hartree energ DENC   =      -757.31343640
  -exchange      EXHF   =        33.69640222
  -V(xc)+E(xc)   XCENC  =       -83.42506412
  PAW double counting   =    100740.78831606  -100639.85003680
  entropy T*S    EENTRO =         0.00192405
  eigenvalues    EBANDS =       -36.34839263
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94104307 eV

  energy without entropy =      -13.94296712  energy(sigma->0) =      -13.94168442
  exchange ACFDT corr.  =        -0.00163635  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7295
    SETDIJ:  cpu time      1.2435: real time      1.2492
    TRIAL :  cpu time     64.9954: real time     65.5878
    CORREC:  cpu time      0.0016: real time      0.0016
    EDDIAG:  cpu time     64.3350: real time     64.9082
    CHARGE:  cpu time      0.1283: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time    131.4280: real time    132.6074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8638381E-05  (-0.6803966E-05)
 number of electron      15.0000000 magnetization      -0.2738219
 augmentation part        0.0014236 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       459.92786091
  -Hartree energ DENC   =      -757.30664398
  -exchange      EXHF   =        33.69635556
  -V(xc)+E(xc)   XCENC  =       -83.42507492
  PAW double counting   =    100742.99586508  -100642.05760290
  entropy T*S    EENTRO =         0.00192495
  eigenvalues    EBANDS =       -36.35513857
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94105170 eV

  energy without entropy =      -13.94297665  energy(sigma->0) =      -13.94169335
  exchange ACFDT corr.  =        -0.00163591  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8882


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7996       2 -69.7127       3 -69.8332       4 -69.7126       5 -69.7999
 
 
 
 E-fermi :   3.2200     XC(G=0):  -5.0743     alpha+bet : -8.9779

 Fermi energy:         3.2199854225

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0478      1.00000
      2     -10.0737      1.00000
      3      -8.6390      1.00000
      4      -6.6267      1.00000
      5      -4.0518      1.00000
      6      -1.3700      1.00000
      7       2.0060      1.00000
      8       4.9136     -0.00000
      9       5.4360     -0.00000
     10       7.9924     -0.00000
     11       8.1401     -0.00000
     12      11.9758      0.00000
     13      12.3089      0.00000
     14      15.8920      0.00000
     15      15.8927      0.00000
     16      15.8937      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4369      1.00000
      2      -9.4611      1.00000
      3      -8.0230      1.00000
      4      -6.0035      1.00000
      5      -3.4132      1.00000
      6      -0.7461      1.00000
      7       2.6279      1.00011
      8       5.4408     -0.00000
      9       5.9459     -0.00000
     10       8.4515     -0.00000
     11       8.5916     -0.00000
     12      10.4891      0.00000
     13      11.0857      0.00000
     14      12.2682      0.00000
     15      12.4748      0.00000
     16      12.9290      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4369      1.00000
      2      -9.4611      1.00000
      3      -8.0230      1.00000
      4      -6.0035      1.00000
      5      -3.4132      1.00000
      6      -0.7461      1.00000
      7       2.6279      1.00011
      8       5.4408     -0.00000
      9       5.9459     -0.00000
     10       8.4515     -0.00000
     11       8.5916     -0.00000
     12      10.4891      0.00000
     13      11.0857      0.00000
     14      12.2682      0.00000
     15      12.4748      0.00000
     16      12.9290      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4369      1.00000
      2      -9.4611      1.00000
      3      -8.0230      1.00000
      4      -6.0035      1.00000
      5      -3.4132      1.00000
      6      -0.7461      1.00000
      7       2.6279      1.00011
      8       5.4408     -0.00000
      9       5.9459     -0.00000
     10       8.4515     -0.00000
     11       8.5916     -0.00000
     12      10.4891      0.00000
     13      11.0857      0.00000
     14      12.2682      0.00000
     15      12.4748      0.00000
     16      12.9290      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6030      1.00000
      2      -7.6216      1.00000
      3      -6.1744      1.00000
      4      -4.1383      1.00000
      5      -1.5294      1.00000
      6       1.0570      1.00000
      7       3.7991     -0.00017
      8       4.7135     -0.00000
      9       5.4357     -0.00000
     10       6.5458     -0.00000
     11       7.2088     -0.00000
     12       7.5267     -0.00000
     13       8.4120     -0.00000
     14       9.9614      0.00000
     15      10.2344      0.00000
     16      10.5844      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6030      1.00000
      2      -7.6216      1.00000
      3      -6.1744      1.00000
      4      -4.1383      1.00000
      5      -1.5294      1.00000
      6       1.0570      1.00000
      7       3.7991     -0.00017
      8       4.7135     -0.00000
      9       5.4357     -0.00000
     10       6.5458     -0.00000
     11       7.2088     -0.00000
     12       7.5267     -0.00000
     13       8.4120     -0.00000
     14       9.9614      0.00000
     15      10.2344      0.00000
     16      10.5844      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6030      1.00000
      2      -7.6216      1.00000
      3      -6.1744      1.00000
      4      -4.1383      1.00000
      5      -1.5294      1.00000
      6       1.0570      1.00000
      7       3.7991     -0.00017
      8       4.7135     -0.00000
      9       5.4357     -0.00000
     10       6.5458     -0.00000
     11       7.2088     -0.00000
     12       7.5267     -0.00000
     13       8.4120     -0.00000
     14       9.9614      0.00000
     15      10.2344      0.00000
     16      10.5844      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5358      1.00000
      2      -4.5476      1.00000
      3      -3.1012      1.00000
      4      -1.2619      1.00000
      5      -1.1388      1.00000
      6      -0.2917      1.00000
      7       1.0923      1.00000
      8       2.0930      1.00000
      9       3.4231     -0.02644
     10       4.2233     -0.00000
     11       5.8418     -0.00000
     12       7.2587     -0.00000
     13       8.0852     -0.00000
     14       9.6185      0.00000
     15      10.0241      0.00000
     16      10.5384      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5358      1.00000
      2      -4.5476      1.00000
      3      -3.1012      1.00000
      4      -1.2619      1.00000
      5      -1.1388      1.00000
      6      -0.2917      1.00000
      7       1.0923      1.00000
      8       2.0930      1.00000
      9       3.4231     -0.02644
     10       4.2233     -0.00000
     11       5.8418     -0.00000
     12       7.2587     -0.00000
     13       8.0852     -0.00000
     14       9.6185      0.00000
     15      10.0241      0.00000
     16      10.3790      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5358      1.00000
      2      -4.5476      1.00000
      3      -3.1012      1.00000
      4      -1.2619      1.00000
      5      -1.1388      1.00000
      6      -0.2917      1.00000
      7       1.0923      1.00000
      8       2.0930      1.00000
      9       3.4231     -0.02644
     10       4.2233     -0.00000
     11       5.8418     -0.00000
     12       7.2587     -0.00000
     13       8.0852     -0.00000
     14       9.6186      0.00000
     15      10.0241      0.00000
     16      10.2769      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2149      1.00000
      2      -8.2356      1.00000
      3      -6.7912      1.00000
      4      -4.7597      1.00000
      5      -2.1492      1.00000
      6       0.4788      1.00000
      7       3.7626     -0.00043
      8       6.2817     -0.00000
      9       6.8713     -0.00000
     10       7.7216     -0.00000
     11       7.8447     -0.00000
     12       8.4344     -0.00000
     13       8.6275     -0.00000
     14       9.4877      0.00000
     15       9.7530      0.00000
     16       9.8109      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2149      1.00000
      2      -8.2356      1.00000
      3      -6.7912      1.00000
      4      -4.7597      1.00000
      5      -2.1492      1.00000
      6       0.4788      1.00000
      7       3.7626     -0.00043
      8       6.2817     -0.00000
      9       6.8713     -0.00000
     10       7.7216     -0.00000
     11       7.8447     -0.00000
     12       8.4344     -0.00000
     13       8.6275     -0.00000
     14       9.4877      0.00000
     15       9.7529      0.00000
     16       9.8068      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2149      1.00000
      2      -8.2356      1.00000
      3      -6.7912      1.00000
      4      -4.7597      1.00000
      5      -2.1492      1.00000
      6       0.4788      1.00000
      7       3.7626     -0.00043
      8       6.2817     -0.00000
      9       6.8713     -0.00000
     10       7.7216     -0.00000
     11       7.8447     -0.00000
     12       8.4344     -0.00000
     13       8.6275     -0.00000
     14       9.4877      0.00000
     15       9.7530      0.00000
     16       9.8098      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7670      1.00000
      2      -5.7816      1.00000
      3      -4.3298      1.00000
      4      -2.2960      1.00000
      5       0.2297      1.00000
      6       1.6817      1.00000
      7       2.5486      1.00001
      8       3.3997     -0.01081
      9       4.3391     -0.00000
     10       5.5355     -0.00000
     11       6.0898     -0.00000
     12       6.4397     -0.00000
     13       7.0848     -0.00000
     14       8.1571     -0.00000
     15       8.6916      0.00000
     16       9.0492      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7670      1.00000
      2      -5.7816      1.00000
      3      -4.3298      1.00000
      4      -2.2960      1.00000
      5       0.2297      1.00000
      6       1.6817      1.00000
      7       2.5486      1.00001
      8       3.3997     -0.01081
      9       4.3391     -0.00000
     10       5.5355     -0.00000
     11       6.0898     -0.00000
     12       6.4397     -0.00000
     13       7.0848     -0.00000
     14       8.1571     -0.00000
     15       8.6923      0.00000
     16       9.0492      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7670      1.00000
      2      -5.7816      1.00000
      3      -4.3298      1.00000
      4      -2.2960      1.00000
      5       0.2297      1.00000
      6       1.6817      1.00000
      7       2.5486      1.00001
      8       3.3997     -0.01082
      9       4.3391     -0.00000
     10       5.5355     -0.00000
     11       6.0898     -0.00000
     12       6.4397     -0.00000
     13       7.0848     -0.00000
     14       8.1570     -0.00000
     15       8.6934      0.00000
     16       9.0492      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7670      1.00000
      2      -5.7816      1.00000
      3      -4.3298      1.00000
      4      -2.2960      1.00000
      5       0.2297      1.00000
      6       1.6817      1.00000
      7       2.5486      1.00001
      8       3.3997     -0.01081
      9       4.3391     -0.00000
     10       5.5355     -0.00000
     11       6.0898     -0.00000
     12       6.4397     -0.00000
     13       7.0848     -0.00000
     14       8.1571     -0.00000
     15       8.6916      0.00000
     16       9.0492      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7670      1.00000
      2      -5.7816      1.00000
      3      -4.3298      1.00000
      4      -2.2960      1.00000
      5       0.2297      1.00000
      6       1.6817      1.00000
      7       2.5486      1.00001
      8       3.3997     -0.01081
      9       4.3391     -0.00000
     10       5.5355     -0.00000
     11       6.0898     -0.00000
     12       6.4397     -0.00000
     13       7.0848     -0.00000
     14       8.1570     -0.00000
     15       8.6915      0.00000
     16       9.0492      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7670      1.00000
      2      -5.7816      1.00000
      3      -4.3298      1.00000
      4      -2.2960      1.00000
      5       0.2297      1.00000
      6       1.6817      1.00000
      7       2.5486      1.00001
      8       3.3997     -0.01081
      9       4.3391     -0.00000
     10       5.5355     -0.00000
     11       6.0898     -0.00000
     12       6.4397     -0.00000
     13       7.0848     -0.00000
     14       8.1571     -0.00000
     15       8.6921      0.00000
     16       9.0492      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1016      1.00000
      2      -3.0650      1.00000
      3      -2.1281      1.00000
      4      -2.0917      1.00000
      5      -0.9352      1.00000
      6      -0.4952      1.00000
      7       1.1332      1.00000
      8       1.9963      1.00000
      9       3.9454     -0.00000
     10       4.1185     -0.00000
     11       5.1989     -0.00000
     12       6.2179     -0.00000
     13       6.5188     -0.00000
     14       6.9702     -0.00000
     15       7.8149     -0.00000
     16       9.2487      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1016      1.00000
      2      -3.0650      1.00000
      3      -2.1281      1.00000
      4      -2.0917      1.00000
      5      -0.9352      1.00000
      6      -0.4952      1.00000
      7       1.1332      1.00000
      8       1.9963      1.00000
      9       3.9454     -0.00000
     10       4.1185     -0.00000
     11       5.1989     -0.00000
     12       6.2179     -0.00000
     13       6.5188     -0.00000
     14       6.9702     -0.00000
     15       7.8149     -0.00000
     16       9.2487      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1016      1.00000
      2      -3.0650      1.00000
      3      -2.1281      1.00000
      4      -2.0917      1.00000
      5      -0.9352      1.00000
      6      -0.4952      1.00000
      7       1.1332      1.00000
      8       1.9963      1.00000
      9       3.9454     -0.00000
     10       4.1185     -0.00000
     11       5.1989     -0.00000
     12       6.2179     -0.00000
     13       6.5188     -0.00000
     14       6.9702     -0.00000
     15       7.8149     -0.00000
     16       9.2487      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7008      1.00000
      2      -2.7248      1.00000
      3      -1.3034      1.00000
      4       0.4756      1.00000
      5       0.5718      1.00000
      6       0.5914      1.00000
      7       1.3387      1.00000
      8       1.5637      1.00000
      9       2.7607      1.00274
     10       2.8411      1.01102
     11       4.3146     -0.00000
     12       4.9769     -0.00000
     13       5.6799     -0.00000
     14       6.0090     -0.00000
     15       7.6907     -0.00000
     16       7.6978     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7008      1.00000
      2      -2.7248      1.00000
      3      -1.3034      1.00000
      4       0.4756      1.00000
      5       0.5718      1.00000
      6       0.5914      1.00000
      7       1.3387      1.00000
      8       1.5637      1.00000
      9       2.7607      1.00274
     10       2.8411      1.01102
     11       4.3146     -0.00000
     12       4.9769     -0.00000
     13       5.6799     -0.00000
     14       6.0090     -0.00000
     15       7.6907     -0.00000
     16       7.6978     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7008      1.00000
      2      -2.7248      1.00000
      3      -1.3034      1.00000
      4       0.4756      1.00000
      5       0.5718      1.00000
      6       0.5914      1.00000
      7       1.3387      1.00000
      8       1.5637      1.00000
      9       2.7607      1.00274
     10       2.8411      1.01102
     11       4.3146     -0.00000
     12       4.9769     -0.00000
     13       5.6799     -0.00000
     14       6.0090     -0.00000
     15       7.6907     -0.00000
     16       7.6978     -0.00000
 Fermi energy:         3.2199854225

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1367      1.00000
      2     -10.2056      1.00000
      3      -8.7368      1.00000
      4      -6.7447      1.00000
      5      -4.1641      1.00000
      6      -1.5825      1.00000
      7       1.9124      1.00000
      8       4.8432     -0.00000
      9       5.4098     -0.00000
     10       7.9501     -0.00000
     11       8.0880     -0.00000
     12      11.9205      0.00000
     13      12.2676      0.00000
     14      15.8305      0.00000
     15      15.8380      0.00000
     16      15.8444      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5266      1.00000
      2      -9.5952      1.00000
      3      -8.1225      1.00000
      4      -6.1249      1.00000
      5      -3.5297      1.00000
      6      -0.9692      1.00000
      7       2.5305      1.00001
      8       5.3664     -0.00000
      9       5.9199     -0.00000
     10       8.4054     -0.00000
     11       8.5448     -0.00000
     12      10.4151      0.00000
     13      10.9703      0.00000
     14      12.1982      0.00000
     15      12.4132      0.00000
     16      12.8771      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5266      1.00000
      2      -9.5952      1.00000
      3      -8.1225      1.00000
      4      -6.1249      1.00000
      5      -3.5297      1.00000
      6      -0.9692      1.00000
      7       2.5305      1.00001
      8       5.3664     -0.00000
      9       5.9199     -0.00000
     10       8.4054     -0.00000
     11       8.5448     -0.00000
     12      10.4151      0.00000
     13      10.9703      0.00000
     14      12.1982      0.00000
     15      12.4132      0.00000
     16      12.8771      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5266      1.00000
      2      -9.5952      1.00000
      3      -8.1225      1.00000
      4      -6.1249      1.00000
      5      -3.5297      1.00000
      6      -0.9692      1.00000
      7       2.5305      1.00001
      8       5.3664     -0.00000
      9       5.9199     -0.00000
     10       8.4054     -0.00000
     11       8.5448     -0.00000
     12      10.4151      0.00000
     13      10.9703      0.00000
     14      12.1982      0.00000
     15      12.4132      0.00000
     16      12.8771      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6954      1.00000
      2      -7.7627      1.00000
      3      -6.2776      1.00000
      4      -4.2666      1.00000
      5      -1.6485      1.00000
      6       0.8324      1.00000
      7       3.7144     -0.00133
      8       4.5426     -0.00000
      9       5.2900     -0.00000
     10       6.4583     -0.00000
     11       7.1232     -0.00000
     12       7.4888     -0.00000
     13       8.3074     -0.00000
     14       9.9161      0.00000
     15      10.1555      0.00000
     16      10.5282      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6954      1.00000
      2      -7.7627      1.00000
      3      -6.2776      1.00000
      4      -4.2666      1.00000
      5      -1.6485      1.00000
      6       0.8324      1.00000
      7       3.7144     -0.00133
      8       4.5426     -0.00000
      9       5.2900     -0.00000
     10       6.4583     -0.00000
     11       7.1232     -0.00000
     12       7.4888     -0.00000
     13       8.3074     -0.00000
     14       9.9161      0.00000
     15      10.1555      0.00000
     16      10.5282      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6954      1.00000
      2      -7.7627      1.00000
      3      -6.2776      1.00000
      4      -4.2666      1.00000
      5      -1.6485      1.00000
      6       0.8324      1.00000
      7       3.7144     -0.00133
      8       4.5426     -0.00000
      9       5.2900     -0.00000
     10       6.4583     -0.00000
     11       7.1232     -0.00000
     12       7.4888     -0.00000
     13       8.3074     -0.00000
     14       9.9161      0.00000
     15      10.1555      0.00000
     16      10.5282      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6333      1.00000
      2      -4.7019      1.00000
      3      -3.2069      1.00000
      4      -1.3643      1.00000
      5      -1.2576      1.00000
      6      -0.4395      1.00000
      7       1.0105      1.00000
      8       1.8975      1.00000
      9       3.2766      0.27210
     10       3.9836     -0.00000
     11       5.7283     -0.00000
     12       7.1609     -0.00000
     13       7.9176     -0.00000
     14       9.5499      0.00000
     15       9.9927      0.00000
     16      10.1126      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6333      1.00000
      2      -4.7019      1.00000
      3      -3.2069      1.00000
      4      -1.3643      1.00000
      5      -1.2576      1.00000
      6      -0.4395      1.00000
      7       1.0105      1.00000
      8       1.8975      1.00000
      9       3.2766      0.27209
     10       3.9836     -0.00000
     11       5.7283     -0.00000
     12       7.1609     -0.00000
     13       7.9176     -0.00000
     14       9.5499      0.00000
     15       9.9927      0.00000
     16      10.1126      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6333      1.00000
      2      -4.7019      1.00000
      3      -3.2069      1.00000
      4      -1.3643      1.00000
      5      -1.2576      1.00000
      6      -0.4395      1.00000
      7       1.0105      1.00000
      8       1.8975      1.00000
      9       3.2766      0.27209
     10       3.9836     -0.00000
     11       5.7283     -0.00000
     12       7.1609     -0.00000
     13       7.9176     -0.00000
     14       9.5499      0.00000
     15       9.9927      0.00000
     16      10.1347      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3062      1.00000
      2      -8.3740      1.00000
      3      -6.8934      1.00000
      4      -4.8864      1.00000
      5      -2.2705      1.00000
      6       0.2433      1.00000
      7       3.6596     -0.00404
      8       6.1889     -0.00000
      9       6.8513     -0.00000
     10       7.6467     -0.00000
     11       7.7738     -0.00000
     12       8.2896     -0.00000
     13       8.4839     -0.00000
     14       9.4172      0.00000
     15       9.6910      0.00000
     16       9.7414      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3062      1.00000
      2      -8.3740      1.00000
      3      -6.8934      1.00000
      4      -4.8864      1.00000
      5      -2.2705      1.00000
      6       0.2433      1.00000
      7       3.6596     -0.00404
      8       6.1889     -0.00000
      9       6.8513     -0.00000
     10       7.6467     -0.00000
     11       7.7738     -0.00000
     12       8.2896     -0.00000
     13       8.4839     -0.00000
     14       9.4172      0.00000
     15       9.6910      0.00000
     16       9.7417      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3062      1.00000
      2      -8.3740      1.00000
      3      -6.8934      1.00000
      4      -4.8864      1.00000
      5      -2.2705      1.00000
      6       0.2433      1.00000
      7       3.6596     -0.00404
      8       6.1889     -0.00000
      9       6.8513     -0.00000
     10       7.6467     -0.00000
     11       7.7738     -0.00000
     12       8.2896     -0.00000
     13       8.4839     -0.00000
     14       9.4172      0.00000
     15       9.6911      0.00000
     16       9.7478      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8614      1.00000
      2      -5.9285      1.00000
      3      -4.4338      1.00000
      4      -2.4235      1.00000
      5       0.1273      1.00000
      6       1.5995      1.00000
      7       2.4204      1.00000
      8       3.0765      0.96625
      9       4.2327     -0.00000
     10       5.4487     -0.00000
     11       5.9652     -0.00000
     12       6.3050     -0.00000
     13       6.9695     -0.00000
     14       8.0854     -0.00000
     15       8.5774     -0.00000
     16       9.0141      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8614      1.00000
      2      -5.9285      1.00000
      3      -4.4338      1.00000
      4      -2.4235      1.00000
      5       0.1273      1.00000
      6       1.5995      1.00000
      7       2.4204      1.00000
      8       3.0765      0.96625
      9       4.2327     -0.00000
     10       5.4487     -0.00000
     11       5.9652     -0.00000
     12       6.3050     -0.00000
     13       6.9695     -0.00000
     14       8.0854     -0.00000
     15       8.5791     -0.00000
     16       9.0142      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8614      1.00000
      2      -5.9285      1.00000
      3      -4.4338      1.00000
      4      -2.4235      1.00000
      5       0.1273      1.00000
      6       1.5995      1.00000
      7       2.4204      1.00000
      8       3.0765      0.96625
      9       4.2327     -0.00000
     10       5.4487     -0.00000
     11       5.9652     -0.00000
     12       6.3050     -0.00000
     13       6.9695     -0.00000
     14       8.0854     -0.00000
     15       8.5784     -0.00000
     16       9.0141      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8614      1.00000
      2      -5.9285      1.00000
      3      -4.4338      1.00000
      4      -2.4235      1.00000
      5       0.1273      1.00000
      6       1.5995      1.00000
      7       2.4204      1.00000
      8       3.0765      0.96625
      9       4.2327     -0.00000
     10       5.4487     -0.00000
     11       5.9652     -0.00000
     12       6.3050     -0.00000
     13       6.9695     -0.00000
     14       8.0854     -0.00000
     15       8.5797     -0.00000
     16       9.0141      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8614      1.00000
      2      -5.9285      1.00000
      3      -4.4338      1.00000
      4      -2.4235      1.00000
      5       0.1273      1.00000
      6       1.5995      1.00000
      7       2.4204      1.00000
      8       3.0765      0.96625
      9       4.2327     -0.00000
     10       5.4487     -0.00000
     11       5.9652     -0.00000
     12       6.3050     -0.00000
     13       6.9695     -0.00000
     14       8.0854     -0.00000
     15       8.5772     -0.00000
     16       9.0142      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8614      1.00000
      2      -5.9285      1.00000
      3      -4.4338      1.00000
      4      -2.4235      1.00000
      5       0.1273      1.00000
      6       1.5995      1.00000
      7       2.4204      1.00000
      8       3.0765      0.96625
      9       4.2327     -0.00000
     10       5.4487     -0.00000
     11       5.9652     -0.00000
     12       6.3050     -0.00000
     13       6.9695     -0.00000
     14       8.0854     -0.00000
     15       8.5775     -0.00000
     16       9.0142      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2044      1.00000
      2      -3.1565      1.00000
      3      -2.2782      1.00000
      4      -2.2580      1.00000
      5      -1.0357      1.00000
      6      -0.5948      1.00000
      7       1.0629      1.00000
      8       1.7960      1.00000
      9       3.8335     -0.00006
     10       4.0120     -0.00000
     11       5.1103     -0.00000
     12       6.0801     -0.00000
     13       6.2956     -0.00000
     14       6.7443     -0.00000
     15       7.7314     -0.00000
     16       9.1484      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2044      1.00000
      2      -3.1565      1.00000
      3      -2.2782      1.00000
      4      -2.2580      1.00000
      5      -1.0357      1.00000
      6      -0.5948      1.00000
      7       1.0629      1.00000
      8       1.7960      1.00000
      9       3.8335     -0.00006
     10       4.0120     -0.00000
     11       5.1103     -0.00000
     12       6.0801     -0.00000
     13       6.2956     -0.00000
     14       6.7443     -0.00000
     15       7.7314     -0.00000
     16       9.1476      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2044      1.00000
      2      -3.1565      1.00000
      3      -2.2782      1.00000
      4      -2.2580      1.00000
      5      -1.0357      1.00000
      6      -0.5948      1.00000
      7       1.0629      1.00000
      8       1.7960      1.00000
      9       3.8335     -0.00006
     10       4.0120     -0.00000
     11       5.1103     -0.00000
     12       6.0801     -0.00000
     13       6.2956     -0.00000
     14       6.7443     -0.00000
     15       7.7314     -0.00000
     16       9.1480      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7956      1.00000
      2      -2.8744      1.00000
      3      -1.4042      1.00000
      4       0.3712      1.00000
      5       0.4858      1.00000
      6       0.4959      1.00000
      7       1.2281      1.00000
      8       1.4239      1.00000
      9       2.6803      1.00046
     10       2.7412      1.00182
     11       4.1337     -0.00000
     12       4.8659     -0.00000
     13       5.5295     -0.00000
     14       5.7803     -0.00000
     15       7.5695     -0.00000
     16       7.5926     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7956      1.00000
      2      -2.8744      1.00000
      3      -1.4042      1.00000
      4       0.3712      1.00000
      5       0.4858      1.00000
      6       0.4959      1.00000
      7       1.2281      1.00000
      8       1.4239      1.00000
      9       2.6803      1.00046
     10       2.7412      1.00182
     11       4.1337     -0.00000
     12       4.8659     -0.00000
     13       5.5295     -0.00000
     14       5.7803     -0.00000
     15       7.5695     -0.00000
     16       7.5926     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7956      1.00000
      2      -2.8744      1.00000
      3      -1.4042      1.00000
      4       0.3712      1.00000
      5       0.4858      1.00000
      6       0.4959      1.00000
      7       1.2281      1.00000
      8       1.4239      1.00000
      9       2.6803      1.00046
     10       2.7412      1.00182
     11       4.1337     -0.00000
     12       4.8659     -0.00000
     13       5.5295     -0.00000
     14       5.7803     -0.00000
     15       7.5695     -0.00000
     16       7.5926     -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
  8.063  13.764   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.764  23.489   0.000  -0.004   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759   0.000   0.000
 -0.008  -0.014  -0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.065  13.766   0.000  -0.003  -0.000   0.000  -0.010  -0.000
 13.766  23.493   0.000  -0.006  -0.000   0.000  -0.017  -0.000
  0.000   0.000   1.881  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.006  -0.000   1.881  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.763  -0.000   0.000
 -0.010  -0.017  -0.000   5.471  -0.000  -0.000  15.770  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.359 -61.625   0.000   0.240  -0.000  -0.000  -0.077   0.000
-61.625  32.921  -0.000  -0.137   0.000   0.000   0.043  -0.000
  0.000  -0.000   2.143   0.000  -0.000  -0.332  -0.000   0.000
  0.240  -0.137   0.000   1.743   0.000  -0.000  -0.268  -0.000
 -0.000   0.000  -0.000   0.000   2.143   0.000  -0.000  -0.332
 -0.000   0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.077   0.043  -0.000  -0.268  -0.000   0.000   0.041   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
 -2.239   1.182   0.000   0.451  -0.000  -0.000  -0.064   0.000
  1.182  -0.624  -0.000  -0.239   0.000   0.000   0.034  -0.000
  0.000  -0.000  -0.012  -0.000   0.000   0.002   0.000  -0.000
  0.451  -0.239  -0.000  -0.053  -0.000   0.000   0.008   0.000
 -0.000   0.000   0.000  -0.000  -0.012   0.000   0.000   0.002
 -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000   0.000
 -0.064   0.034   0.000   0.008   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.002   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.6062: real time     44.9454
    FORNL :  cpu time      0.3890: real time      0.3949
    FORCOR:  cpu time      1.9536: real time      1.9655
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.108E-05 -.100E-05 0.190E+03   0.509E-13 0.366E-13 -.189E+03   0.134E-05 0.119E-05 -.188E+01
   0.121E-05 -.215E-05 0.941E+02   -.106E-14 -.218E-14 -.946E+02   -.100E-05 0.247E-05 0.613E+00
   -.120E-05 0.470E-05 -.333E-01   -.159E-12 -.930E-13 0.305E-01   0.208E-05 -.445E-05 0.106E-01
   -.546E-05 0.582E-05 -.941E+02   0.155E-12 0.904E-13 0.947E+02   0.673E-05 -.379E-05 -.592E+00
   -.103E-05 -.678E-06 -.190E+03   -.556E-13 -.288E-13 0.188E+03   0.144E-05 0.316E-06 0.188E+01
 -----------------------------------------------------------------------------------------------
   -.915E-05 0.626E-05 -.100E-01   -.971E-14 0.313E-14 0.284E-13   0.106E-04 -.426E-05 0.297E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000000     -0.017982
      0.00000      0.00000      2.27197        -0.000000     -0.000000      0.008673
      1.42873      0.82488      4.54913         0.000000     -0.000000      0.003496
      2.85746      1.64976      6.82671         0.000001      0.000002     -0.004091
      0.00000      0.00000      9.10049        -0.000000     -0.000001      0.009905
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.022393


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94105170 eV

  energy  without entropy=      -13.94297665  energy(sigma->0) =      -13.94169335
 
 d Force =-0.1599110E-04[-0.331E-04, 0.114E-05]  d Energy =-0.8993084E-07-0.159E-04
 d Force =-0.8197001E+00[-0.820E+00,-0.819E+00]  d Ewald  =-0.8197001E+00 0.403E-08


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


    POTLOK:  cpu time      1.9684: real time      1.9805


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.976E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.2539
 eigenvalue spectrum of G is  8.2539


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


    WAVPRE:  cpu time      0.0060: real time      0.0704
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0325: real time      0.0327
    POTLOK:  cpu time      1.9647: real time      1.9779
    EDDIAG:  cpu time     64.2235: real time     64.7932
    CHARGE:  cpu time      0.1286: real time      0.1299
 writing wavefunctions
     LOOP+:  cpu time    780.4157: real time    788.5750


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


    POTLOK:  cpu time      0.7235: real time      0.7300
    SETDIJ:  cpu time      1.2415: real time      1.2470
    TRIAL :  cpu time     64.3788: real time     64.9740
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1291: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     66.4781: real time     67.0873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1542224E-03  (-0.4934290E-04)
 number of electron      15.0000000 magnetization      -0.2740127
 augmentation part        0.0014283 magnetization      -0.0000055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36058988
  -Hartree energ DENC   =      -757.67317797
  -exchange      EXHF   =        33.69755307
  -V(xc)+E(xc)   XCENC  =       -83.42471243
  PAW double counting   =    100751.51928296  -100650.58114596
  entropy T*S    EENTRO =         0.00189764
  eigenvalues    EBANDS =       -36.42256320
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94088884 eV

  energy without entropy =      -13.94278648  energy(sigma->0) =      -13.94152139
  exchange ACFDT corr.  =        -0.00165680  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7292
    SETDIJ:  cpu time      1.2374: real time      1.2431
    TRIAL :  cpu time     64.7608: real time     65.3570
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1297: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     66.8523: real time     67.4623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4087716E-04  (-0.4738361E-04)
 number of electron      15.0000000 magnetization      -0.2740335
 augmentation part        0.0014293 magnetization      -0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36058988
  -Hartree energ DENC   =      -757.71724303
  -exchange      EXHF   =        33.69780838
  -V(xc)+E(xc)   XCENC  =       -83.42463194
  PAW double counting   =    100752.35645864  -100651.41834810
  entropy T*S    EENTRO =         0.00189447
  eigenvalues    EBANDS =       -36.37884543
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94092972 eV

  energy without entropy =      -13.94282419  energy(sigma->0) =      -13.94156121
  exchange ACFDT corr.  =        -0.00165924  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7303
    SETDIJ:  cpu time      1.2361: real time      1.2418
    TRIAL :  cpu time     64.4786: real time     65.0675
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1297: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.5702: real time     67.1730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4188606E-04  (-0.3632585E-04)
 number of electron      15.0000000 magnetization      -0.2740497
 augmentation part        0.0014305 magnetization      -0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36058988
  -Hartree energ DENC   =      -757.74117678
  -exchange      EXHF   =        33.69802923
  -V(xc)+E(xc)   XCENC  =       -83.42456778
  PAW double counting   =    100753.12803068  -100652.18992272
  entropy T*S    EENTRO =         0.00189217
  eigenvalues    EBANDS =       -36.35523283
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94097161 eV

  energy without entropy =      -13.94286378  energy(sigma->0) =      -13.94160233
  exchange ACFDT corr.  =        -0.00166170  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7292
    SETDIJ:  cpu time      1.2395: real time      1.2453
    TRIAL :  cpu time     64.2716: real time     64.8590
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1289: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     66.3649: real time     66.9657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3097059E-04  (-0.2365384E-04)
 number of electron      15.0000000 magnetization      -0.2740634
 augmentation part        0.0014320 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36058988
  -Hartree energ DENC   =      -757.73338137
  -exchange      EXHF   =        33.69812705
  -V(xc)+E(xc)   XCENC  =       -83.42454661
  PAW double counting   =    100753.72479839  -100652.78667592
  entropy T*S    EENTRO =         0.00189051
  eigenvalues    EBANDS =       -36.36319042
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94100258 eV

  energy without entropy =      -13.94289309  energy(sigma->0) =      -13.94163275
  exchange ACFDT corr.  =        -0.00166331  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7284
    SETDIJ:  cpu time      1.2360: real time      1.2417
    TRIAL :  cpu time     64.2554: real time     64.8441
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1295: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     66.3447: real time     66.9471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2047606E-04  (-0.1505103E-04)
 number of electron      15.0000000 magnetization      -0.2740778
 augmentation part        0.0014335 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36058988
  -Hartree energ DENC   =      -757.71951770
  -exchange      EXHF   =        33.69816246
  -V(xc)+E(xc)   XCENC  =       -83.42454367
  PAW double counting   =    100754.48363394  -100653.54549565
  entropy T*S    EENTRO =         0.00188902
  eigenvalues    EBANDS =       -36.37712707
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94102305 eV

  energy without entropy =      -13.94291207  energy(sigma->0) =      -13.94165273
  exchange ACFDT corr.  =        -0.00166448  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7296
    SETDIJ:  cpu time      1.2352: real time      1.2407
    TRIAL :  cpu time     64.5789: real time     65.1696
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1286: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     66.6680: real time     67.2721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1308262E-04  (-0.1024341E-04)
 number of electron      15.0000000 magnetization      -0.2740921
 augmentation part        0.0014349 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36058988
  -Hartree energ DENC   =      -757.71781084
  -exchange      EXHF   =        33.69819523
  -V(xc)+E(xc)   XCENC  =       -83.42453682
  PAW double counting   =    100755.60434339  -100654.66621585
  entropy T*S    EENTRO =         0.00188771
  eigenvalues    EBANDS =       -36.37887439
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94103614 eV

  energy without entropy =      -13.94292384  energy(sigma->0) =      -13.94166537
  exchange ACFDT corr.  =        -0.00166563  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7299
    SETDIJ:  cpu time      1.2385: real time      1.2445
    TRIAL :  cpu time     64.3757: real time     64.9642
    CORREC:  cpu time      0.0016: real time      0.0016
    EDDIAG:  cpu time     64.1853: real time     64.7572
    CHARGE:  cpu time      0.1295: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time    130.6554: real time    131.8294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9001626E-05  (-0.6919466E-05)
 number of electron      15.0000000 magnetization      -0.2741041
 augmentation part        0.0014362 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36058988
  -Hartree energ DENC   =      -757.72435776
  -exchange      EXHF   =        33.69824138
  -V(xc)+E(xc)   XCENC  =       -83.42452669
  PAW double counting   =    100756.76077479  -100655.82263795
  entropy T*S    EENTRO =         0.00188676
  eigenvalues    EBANDS =       -36.37238674
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94104514 eV

  energy without entropy =      -13.94293190  energy(sigma->0) =      -13.94167406
  exchange ACFDT corr.  =        -0.00166671  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8326


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7989       2 -69.7135       3 -69.8346       4 -69.7132       5 -69.8000
 
 
 
 E-fermi :   3.2192     XC(G=0):  -5.0741     alpha+bet : -8.9779

 Fermi energy:         3.2192293741

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0513      1.00000
      2     -10.0740      1.00000
      3      -8.6394      1.00000
      4      -6.6282      1.00000
      5      -4.0511      1.00000
      6      -1.3701      1.00000
      7       2.0076      1.00000
      8       4.9143     -0.00000
      9       5.4370     -0.00000
     10       7.9929     -0.00000
     11       8.1409     -0.00000
     12      11.9763      0.00000
     13      12.3093      0.00000
     14      15.8887      0.00000
     15      15.8890      0.00000
     16      15.8900      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4403      1.00000
      2      -9.4614      1.00000
      3      -8.0234      1.00000
      4      -6.0049      1.00000
      5      -3.4125      1.00000
      6      -0.7462      1.00000
      7       2.6295      1.00012
      8       5.4415     -0.00000
      9       5.9469     -0.00000
     10       8.4518     -0.00000
     11       8.5922     -0.00000
     12      10.4860      0.00000
     13      11.0855      0.00000
     14      12.2679      0.00000
     15      12.4752      0.00000
     16      12.9293      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4403      1.00000
      2      -9.4614      1.00000
      3      -8.0234      1.00000
      4      -6.0049      1.00000
      5      -3.4125      1.00000
      6      -0.7462      1.00000
      7       2.6295      1.00012
      8       5.4415     -0.00000
      9       5.9469     -0.00000
     10       8.4518     -0.00000
     11       8.5922     -0.00000
     12      10.4860      0.00000
     13      11.0855      0.00000
     14      12.2679      0.00000
     15      12.4752      0.00000
     16      12.9293      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4403      1.00000
      2      -9.4614      1.00000
      3      -8.0234      1.00000
      4      -6.0049      1.00000
      5      -3.4125      1.00000
      6      -0.7462      1.00000
      7       2.6295      1.00012
      8       5.4415     -0.00000
      9       5.9469     -0.00000
     10       8.4518     -0.00000
     11       8.5922     -0.00000
     12      10.4860      0.00000
     13      11.0855      0.00000
     14      12.2679      0.00000
     15      12.4752      0.00000
     16      12.9293      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6065      1.00000
      2      -7.6219      1.00000
      3      -6.1748      1.00000
      4      -4.1398      1.00000
      5      -1.5287      1.00000
      6       1.0568      1.00000
      7       3.7975     -0.00017
      8       4.7131     -0.00000
      9       5.4361     -0.00000
     10       6.5453     -0.00000
     11       7.2092     -0.00000
     12       7.5277     -0.00000
     13       8.4105     -0.00000
     14       9.9619      0.00000
     15      10.2352      0.00000
     16      10.5846      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6065      1.00000
      2      -7.6219      1.00000
      3      -6.1748      1.00000
      4      -4.1398      1.00000
      5      -1.5287      1.00000
      6       1.0568      1.00000
      7       3.7975     -0.00017
      8       4.7131     -0.00000
      9       5.4361     -0.00000
     10       6.5453     -0.00000
     11       7.2092     -0.00000
     12       7.5277     -0.00000
     13       8.4105     -0.00000
     14       9.9619      0.00000
     15      10.2352      0.00000
     16      10.5846      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6065      1.00000
      2      -7.6219      1.00000
      3      -6.1748      1.00000
      4      -4.1398      1.00000
      5      -1.5287      1.00000
      6       1.0568      1.00000
      7       3.7975     -0.00017
      8       4.7131     -0.00000
      9       5.4361     -0.00000
     10       6.5453     -0.00000
     11       7.2092     -0.00000
     12       7.5277     -0.00000
     13       8.4105     -0.00000
     14       9.9619      0.00000
     15      10.2352      0.00000
     16      10.5846      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5393      1.00000
      2      -4.5478      1.00000
      3      -3.1016      1.00000
      4      -1.2649      1.00000
      5      -1.1410      1.00000
      6      -0.2918      1.00000
      7       1.0921      1.00000
      8       2.0935      1.00000
      9       3.4216     -0.02618
     10       4.2232     -0.00000
     11       5.8424     -0.00000
     12       7.2600     -0.00000
     13       8.0852     -0.00000
     14       9.6189      0.00000
     15      10.0250      0.00000
     16      10.5350      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5393      1.00000
      2      -4.5478      1.00000
      3      -3.1016      1.00000
      4      -1.2649      1.00000
      5      -1.1410      1.00000
      6      -0.2918      1.00000
      7       1.0921      1.00000
      8       2.0935      1.00000
      9       3.4216     -0.02618
     10       4.2232     -0.00000
     11       5.8424     -0.00000
     12       7.2600     -0.00000
     13       8.0852     -0.00000
     14       9.6189      0.00000
     15      10.0250      0.00000
     16      10.3535      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5393      1.00000
      2      -4.5478      1.00000
      3      -3.1016      1.00000
      4      -1.2649      1.00000
      5      -1.1410      1.00000
      6      -0.2918      1.00000
      7       1.0921      1.00000
      8       2.0935      1.00000
      9       3.4216     -0.02618
     10       4.2232     -0.00000
     11       5.8424     -0.00000
     12       7.2600     -0.00000
     13       8.0853     -0.00000
     14       9.6190      0.00000
     15      10.0250      0.00000
     16      10.2571      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2184      1.00000
      2      -8.2359      1.00000
      3      -6.7917      1.00000
      4      -4.7612      1.00000
      5      -2.1485      1.00000
      6       0.4787      1.00000
      7       3.7639     -0.00041
      8       6.2819     -0.00000
      9       6.8718     -0.00000
     10       7.7195     -0.00000
     11       7.8417     -0.00000
     12       8.4339     -0.00000
     13       8.6280     -0.00000
     14       9.4872      0.00000
     15       9.7535      0.00000
     16       9.8097      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2184      1.00000
      2      -8.2359      1.00000
      3      -6.7917      1.00000
      4      -4.7612      1.00000
      5      -2.1485      1.00000
      6       0.4787      1.00000
      7       3.7639     -0.00041
      8       6.2819     -0.00000
      9       6.8718     -0.00000
     10       7.7195     -0.00000
     11       7.8417     -0.00000
     12       8.4339     -0.00000
     13       8.6280     -0.00000
     14       9.4872      0.00000
     15       9.7534      0.00000
     16       9.8059      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2184      1.00000
      2      -8.2359      1.00000
      3      -6.7917      1.00000
      4      -4.7612      1.00000
      5      -2.1485      1.00000
      6       0.4787      1.00000
      7       3.7639     -0.00041
      8       6.2819     -0.00000
      9       6.8718     -0.00000
     10       7.7195     -0.00000
     11       7.8417     -0.00000
     12       8.4339     -0.00000
     13       8.6280     -0.00000
     14       9.4872      0.00000
     15       9.7535      0.00000
     16       9.8087      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7705      1.00000
      2      -5.7818      1.00000
      3      -4.3303      1.00000
      4      -2.2975      1.00000
      5       0.2302      1.00000
      6       1.6787      1.00000
      7       2.5480      1.00001
      8       3.3997     -0.01159
      9       4.3387     -0.00000
     10       5.5336     -0.00000
     11       6.0879     -0.00000
     12       6.4399     -0.00000
     13       7.0852     -0.00000
     14       8.1567     -0.00000
     15       8.6918      0.00000
     16       9.0502      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7705      1.00000
      2      -5.7818      1.00000
      3      -4.3303      1.00000
      4      -2.2975      1.00000
      5       0.2302      1.00000
      6       1.6787      1.00000
      7       2.5480      1.00001
      8       3.3997     -0.01159
      9       4.3387     -0.00000
     10       5.5336     -0.00000
     11       6.0879     -0.00000
     12       6.4399     -0.00000
     13       7.0852     -0.00000
     14       8.1567     -0.00000
     15       8.6925      0.00000
     16       9.0502      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7705      1.00000
      2      -5.7818      1.00000
      3      -4.3303      1.00000
      4      -2.2975      1.00000
      5       0.2302      1.00000
      6       1.6787      1.00000
      7       2.5480      1.00001
      8       3.3997     -0.01159
      9       4.3387     -0.00000
     10       5.5336     -0.00000
     11       6.0879     -0.00000
     12       6.4399     -0.00000
     13       7.0852     -0.00000
     14       8.1566     -0.00000
     15       8.6934      0.00000
     16       9.0502      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7705      1.00000
      2      -5.7818      1.00000
      3      -4.3303      1.00000
      4      -2.2975      1.00000
      5       0.2302      1.00000
      6       1.6787      1.00000
      7       2.5480      1.00001
      8       3.3997     -0.01159
      9       4.3387     -0.00000
     10       5.5336     -0.00000
     11       6.0879     -0.00000
     12       6.4399     -0.00000
     13       7.0852     -0.00000
     14       8.1567     -0.00000
     15       8.6919      0.00000
     16       9.0502      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7705      1.00000
      2      -5.7818      1.00000
      3      -4.3303      1.00000
      4      -2.2975      1.00000
      5       0.2302      1.00000
      6       1.6787      1.00000
      7       2.5480      1.00001
      8       3.3997     -0.01159
      9       4.3387     -0.00000
     10       5.5336     -0.00000
     11       6.0879     -0.00000
     12       6.4399     -0.00000
     13       7.0852     -0.00000
     14       8.1567     -0.00000
     15       8.6918      0.00000
     16       9.0502      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7705      1.00000
      2      -5.7818      1.00000
      3      -4.3303      1.00000
      4      -2.2975      1.00000
      5       0.2302      1.00000
      6       1.6787      1.00000
      7       2.5480      1.00001
      8       3.3997     -0.01159
      9       4.3387     -0.00000
     10       5.5336     -0.00000
     11       6.0879     -0.00000
     12       6.4399     -0.00000
     13       7.0852     -0.00000
     14       8.1567     -0.00000
     15       8.6923      0.00000
     16       9.0502      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1050      1.00000
      2      -3.0686      1.00000
      3      -2.1280      1.00000
      4      -2.0924      1.00000
      5      -0.9357      1.00000
      6      -0.4956      1.00000
      7       1.1317      1.00000
      8       1.9949      1.00000
      9       3.9460     -0.00000
     10       4.1185     -0.00000
     11       5.1966     -0.00000
     12       6.2177     -0.00000
     13       6.5183     -0.00000
     14       6.9704     -0.00000
     15       7.8144     -0.00000
     16       9.2503      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1050      1.00000
      2      -3.0686      1.00000
      3      -2.1280      1.00000
      4      -2.0924      1.00000
      5      -0.9357      1.00000
      6      -0.4956      1.00000
      7       1.1317      1.00000
      8       1.9949      1.00000
      9       3.9460     -0.00000
     10       4.1185     -0.00000
     11       5.1966     -0.00000
     12       6.2177     -0.00000
     13       6.5183     -0.00000
     14       6.9704     -0.00000
     15       7.8144     -0.00000
     16       9.2503      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1050      1.00000
      2      -3.0686      1.00000
      3      -2.1280      1.00000
      4      -2.0924      1.00000
      5      -0.9357      1.00000
      6      -0.4956      1.00000
      7       1.1317      1.00000
      8       1.9949      1.00000
      9       3.9460     -0.00000
     10       4.1185     -0.00000
     11       5.1966     -0.00000
     12       6.2177     -0.00000
     13       6.5183     -0.00000
     14       6.9704     -0.00000
     15       7.8144     -0.00000
     16       9.2503      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7043      1.00000
      2      -2.7250      1.00000
      3      -1.3038      1.00000
      4       0.4738      1.00000
      5       0.5682      1.00000
      6       0.5881      1.00000
      7       1.3388      1.00000
      8       1.5631      1.00000
      9       2.7607      1.00277
     10       2.8407      1.01109
     11       4.3151     -0.00000
     12       4.9756     -0.00000
     13       5.6786     -0.00000
     14       6.0090     -0.00000
     15       7.6912     -0.00000
     16       7.6987     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7043      1.00000
      2      -2.7250      1.00000
      3      -1.3038      1.00000
      4       0.4738      1.00000
      5       0.5682      1.00000
      6       0.5881      1.00000
      7       1.3388      1.00000
      8       1.5631      1.00000
      9       2.7607      1.00277
     10       2.8407      1.01109
     11       4.3151     -0.00000
     12       4.9756     -0.00000
     13       5.6786     -0.00000
     14       6.0090     -0.00000
     15       7.6912     -0.00000
     16       7.6987     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7043      1.00000
      2      -2.7250      1.00000
      3      -1.3038      1.00000
      4       0.4738      1.00000
      5       0.5682      1.00000
      6       0.5881      1.00000
      7       1.3388      1.00000
      8       1.5631      1.00000
      9       2.7607      1.00277
     10       2.8407      1.01109
     11       4.3151     -0.00000
     12       4.9756     -0.00000
     13       5.6786     -0.00000
     14       6.0090     -0.00000
     15       7.6912     -0.00000
     16       7.6987     -0.00000
 Fermi energy:         3.2192293741

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1402      1.00000
      2     -10.2059      1.00000
      3      -8.7374      1.00000
      4      -6.7464      1.00000
      5      -4.1635      1.00000
      6      -1.5828      1.00000
      7       1.9139      1.00000
      8       4.8438     -0.00000
      9       5.4108     -0.00000
     10       7.9505     -0.00000
     11       8.0887     -0.00000
     12      11.9210      0.00000
     13      12.2680      0.00000
     14      15.8275      0.00000
     15      15.8345      0.00000
     16      15.8405      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5301      1.00000
      2      -9.5955      1.00000
      3      -8.1231      1.00000
      4      -6.1266      1.00000
      5      -3.5292      1.00000
      6      -0.9695      1.00000
      7       2.5320      1.00001
      8       5.3671     -0.00000
      9       5.9209     -0.00000
     10       8.4057     -0.00000
     11       8.5454     -0.00000
     12      10.4120      0.00000
     13      10.9701      0.00000
     14      12.1977      0.00000
     15      12.4136      0.00000
     16      12.8773      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5301      1.00000
      2      -9.5955      1.00000
      3      -8.1231      1.00000
      4      -6.1266      1.00000
      5      -3.5292      1.00000
      6      -0.9695      1.00000
      7       2.5320      1.00001
      8       5.3671     -0.00000
      9       5.9209     -0.00000
     10       8.4057     -0.00000
     11       8.5454     -0.00000
     12      10.4120      0.00000
     13      10.9701      0.00000
     14      12.1977      0.00000
     15      12.4136      0.00000
     16      12.8773      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5301      1.00000
      2      -9.5955      1.00000
      3      -8.1231      1.00000
      4      -6.1266      1.00000
      5      -3.5292      1.00000
      6      -0.9695      1.00000
      7       2.5320      1.00001
      8       5.3671     -0.00000
      9       5.9209     -0.00000
     10       8.4057     -0.00000
     11       8.5454     -0.00000
     12      10.4120      0.00000
     13      10.9701      0.00000
     14      12.1977      0.00000
     15      12.4136      0.00000
     16      12.8773      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6989      1.00000
      2      -7.7630      1.00000
      3      -6.2782      1.00000
      4      -4.2684      1.00000
      5      -1.6479      1.00000
      6       0.8321      1.00000
      7       3.7128     -0.00134
      8       4.5421     -0.00000
      9       5.2904     -0.00000
     10       6.4576     -0.00000
     11       7.1236     -0.00000
     12       7.4898     -0.00000
     13       8.3056     -0.00000
     14       9.9166      0.00000
     15      10.1562      0.00000
     16      10.5284      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6989      1.00000
      2      -7.7630      1.00000
      3      -6.2782      1.00000
      4      -4.2684      1.00000
      5      -1.6479      1.00000
      6       0.8321      1.00000
      7       3.7128     -0.00134
      8       4.5421     -0.00000
      9       5.2904     -0.00000
     10       6.4576     -0.00000
     11       7.1236     -0.00000
     12       7.4898     -0.00000
     13       8.3056     -0.00000
     14       9.9166      0.00000
     15      10.1562      0.00000
     16      10.5284      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6989      1.00000
      2      -7.7630      1.00000
      3      -6.2782      1.00000
      4      -4.2684      1.00000
      5      -1.6479      1.00000
      6       0.8321      1.00000
      7       3.7128     -0.00134
      8       4.5421     -0.00000
      9       5.2904     -0.00000
     10       6.4576     -0.00000
     11       7.1236     -0.00000
     12       7.4898     -0.00000
     13       8.3056     -0.00000
     14       9.9166      0.00000
     15      10.1562      0.00000
     16      10.5284      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6369      1.00000
      2      -4.7022      1.00000
      3      -3.2075      1.00000
      4      -1.3672      1.00000
      5      -1.2603      1.00000
      6      -0.4397      1.00000
      7       1.0102      1.00000
      8       1.8978      1.00000
      9       3.2746      0.27541
     10       3.9833     -0.00000
     11       5.7287     -0.00000
     12       7.1621     -0.00000
     13       7.9175     -0.00000
     14       9.5503      0.00000
     15       9.9936      0.00000
     16      10.1092      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6369      1.00000
      2      -4.7022      1.00000
      3      -3.2075      1.00000
      4      -1.3672      1.00000
      5      -1.2603      1.00000
      6      -0.4397      1.00000
      7       1.0102      1.00000
      8       1.8978      1.00000
      9       3.2746      0.27541
     10       3.9833     -0.00000
     11       5.7287     -0.00000
     12       7.1621     -0.00000
     13       7.9175     -0.00000
     14       9.5503      0.00000
     15       9.9936      0.00000
     16      10.1092      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6369      1.00000
      2      -4.7022      1.00000
      3      -3.2075      1.00000
      4      -1.3672      1.00000
      5      -1.2603      1.00000
      6      -0.4397      1.00000
      7       1.0102      1.00000
      8       1.8978      1.00000
      9       3.2746      0.27541
     10       3.9833     -0.00000
     11       5.7287     -0.00000
     12       7.1621     -0.00000
     13       7.9175     -0.00000
     14       9.5502      0.00000
     15       9.9936      0.00000
     16      10.1268      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3098      1.00000
      2      -8.3743      1.00000
      3      -6.8940      1.00000
      4      -4.8882      1.00000
      5      -2.2699      1.00000
      6       0.2430      1.00000
      7       3.6608     -0.00388
      8       6.1890     -0.00000
      9       6.8516     -0.00000
     10       7.6445     -0.00000
     11       7.7708     -0.00000
     12       8.2890     -0.00000
     13       8.4844     -0.00000
     14       9.4165      0.00000
     15       9.6915      0.00000
     16       9.7407      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3098      1.00000
      2      -8.3743      1.00000
      3      -6.8940      1.00000
      4      -4.8882      1.00000
      5      -2.2699      1.00000
      6       0.2430      1.00000
      7       3.6608     -0.00388
      8       6.1890     -0.00000
      9       6.8516     -0.00000
     10       7.6445     -0.00000
     11       7.7708     -0.00000
     12       8.2890     -0.00000
     13       8.4844     -0.00000
     14       9.4165      0.00000
     15       9.6915      0.00000
     16       9.7410      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3098      1.00000
      2      -8.3743      1.00000
      3      -6.8940      1.00000
      4      -4.8882      1.00000
      5      -2.2699      1.00000
      6       0.2430      1.00000
      7       3.6608     -0.00388
      8       6.1890     -0.00000
      9       6.8516     -0.00000
     10       7.6445     -0.00000
     11       7.7708     -0.00000
     12       8.2890     -0.00000
     13       8.4844     -0.00000
     14       9.4165      0.00000
     15       9.6915      0.00000
     16       9.7467      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8649      1.00000
      2      -5.9288      1.00000
      3      -4.4344      1.00000
      4      -2.4253      1.00000
      5       0.1276      1.00000
      6       1.5965      1.00000
      7       2.4198      1.00000
      8       3.0764      0.96508
      9       4.2321     -0.00000
     10       5.4469     -0.00000
     11       5.9630     -0.00000
     12       6.3051     -0.00000
     13       6.9700     -0.00000
     14       8.0849     -0.00000
     15       8.5775     -0.00000
     16       9.0150      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8649      1.00000
      2      -5.9288      1.00000
      3      -4.4344      1.00000
      4      -2.4253      1.00000
      5       0.1276      1.00000
      6       1.5965      1.00000
      7       2.4198      1.00000
      8       3.0764      0.96508
      9       4.2321     -0.00000
     10       5.4468     -0.00000
     11       5.9630     -0.00000
     12       6.3051     -0.00000
     13       6.9700     -0.00000
     14       8.0849     -0.00000
     15       8.5789     -0.00000
     16       9.0151      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8649      1.00000
      2      -5.9288      1.00000
      3      -4.4344      1.00000
      4      -2.4254      1.00000
      5       0.1276      1.00000
      6       1.5965      1.00000
      7       2.4198      1.00000
      8       3.0764      0.96508
      9       4.2321     -0.00000
     10       5.4468     -0.00000
     11       5.9630     -0.00000
     12       6.3051     -0.00000
     13       6.9700     -0.00000
     14       8.0849     -0.00000
     15       8.5783     -0.00000
     16       9.0151      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8649      1.00000
      2      -5.9288      1.00000
      3      -4.4344      1.00000
      4      -2.4254      1.00000
      5       0.1276      1.00000
      6       1.5965      1.00000
      7       2.4198      1.00000
      8       3.0764      0.96508
      9       4.2321     -0.00000
     10       5.4468     -0.00000
     11       5.9630     -0.00000
     12       6.3051     -0.00000
     13       6.9700     -0.00000
     14       8.0849     -0.00000
     15       8.5794     -0.00000
     16       9.0151      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8649      1.00000
      2      -5.9288      1.00000
      3      -4.4344      1.00000
      4      -2.4254      1.00000
      5       0.1276      1.00000
      6       1.5965      1.00000
      7       2.4198      1.00000
      8       3.0764      0.96508
      9       4.2321     -0.00000
     10       5.4468     -0.00000
     11       5.9630     -0.00000
     12       6.3051     -0.00000
     13       6.9700     -0.00000
     14       8.0849     -0.00000
     15       8.5773     -0.00000
     16       9.0152      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8649      1.00000
      2      -5.9288      1.00000
      3      -4.4344      1.00000
      4      -2.4253      1.00000
      5       0.1276      1.00000
      6       1.5965      1.00000
      7       2.4198      1.00000
      8       3.0764      0.96508
      9       4.2321     -0.00000
     10       5.4468     -0.00000
     11       5.9630     -0.00000
     12       6.3051     -0.00000
     13       6.9700     -0.00000
     14       8.0849     -0.00000
     15       8.5776     -0.00000
     16       9.0152      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -3.1601      1.00000
      3      -2.2781      1.00000
      4      -2.2587      1.00000
      5      -1.0364      1.00000
      6      -0.5955      1.00000
      7       1.0611      1.00000
      8       1.7942      1.00000
      9       3.8339     -0.00006
     10       4.0120     -0.00000
     11       5.1078     -0.00000
     12       6.0798     -0.00000
     13       6.2950     -0.00000
     14       6.7445     -0.00000
     15       7.7308     -0.00000
     16       9.1497      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -3.1601      1.00000
      3      -2.2781      1.00000
      4      -2.2587      1.00000
      5      -1.0364      1.00000
      6      -0.5955      1.00000
      7       1.0611      1.00000
      8       1.7942      1.00000
      9       3.8339     -0.00006
     10       4.0120     -0.00000
     11       5.1078     -0.00000
     12       6.0798     -0.00000
     13       6.2950     -0.00000
     14       6.7445     -0.00000
     15       7.7308     -0.00000
     16       9.1489      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -3.1601      1.00000
      3      -2.2781      1.00000
      4      -2.2587      1.00000
      5      -1.0364      1.00000
      6      -0.5955      1.00000
      7       1.0611      1.00000
      8       1.7942      1.00000
      9       3.8339     -0.00006
     10       4.0120     -0.00000
     11       5.1078     -0.00000
     12       6.0798     -0.00000
     13       6.2950     -0.00000
     14       6.7445     -0.00000
     15       7.7308     -0.00000
     16       9.1493      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7992      1.00000
      2      -2.8747      1.00000
      3      -1.4048      1.00000
      4       0.3694      1.00000
      5       0.4822      1.00000
      6       0.4923      1.00000
      7       1.2283      1.00000
      8       1.4233      1.00000
      9       2.6801      1.00046
     10       2.7406      1.00183
     11       4.1340     -0.00000
     12       4.8643     -0.00000
     13       5.5278     -0.00000
     14       5.7801     -0.00000
     15       7.5699     -0.00000
     16       7.5933     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7992      1.00000
      2      -2.8747      1.00000
      3      -1.4048      1.00000
      4       0.3694      1.00000
      5       0.4822      1.00000
      6       0.4923      1.00000
      7       1.2283      1.00000
      8       1.4233      1.00000
      9       2.6801      1.00046
     10       2.7406      1.00183
     11       4.1340     -0.00000
     12       4.8643     -0.00000
     13       5.5278     -0.00000
     14       5.7801     -0.00000
     15       7.5699     -0.00000
     16       7.5933     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7992      1.00000
      2      -2.8747      1.00000
      3      -1.4048      1.00000
      4       0.3694      1.00000
      5       0.4822      1.00000
      6       0.4923      1.00000
      7       1.2283      1.00000
      8       1.4233      1.00000
      9       2.6801      1.00046
     10       2.7406      1.00183
     11       4.1340     -0.00000
     12       4.8643     -0.00000
     13       5.5278     -0.00000
     14       5.7801     -0.00000
     15       7.5699     -0.00000
     16       7.5933     -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
  8.063  13.764   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.764  23.489   0.000  -0.004  -0.000   0.000  -0.014  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.008  -0.014  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.065  13.766   0.000  -0.003  -0.000   0.000  -0.010  -0.000
 13.766  23.493   0.000  -0.006  -0.000   0.000  -0.017  -0.000
  0.000   0.000   1.881  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.006  -0.000   1.881  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.763  -0.000   0.000
 -0.010  -0.017  -0.000   5.471  -0.000  -0.000  15.770  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.346 -61.618   0.000   0.241  -0.000  -0.000  -0.077   0.000
-61.618  32.917  -0.000  -0.138   0.000   0.000   0.043  -0.000
  0.000  -0.000   2.143   0.000  -0.000  -0.332  -0.000   0.000
  0.241  -0.138   0.000   1.744   0.000  -0.000  -0.268  -0.000
 -0.000   0.000  -0.000   0.000   2.143   0.000  -0.000  -0.332
 -0.000   0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.077   0.043  -0.000  -0.268  -0.000   0.000   0.041   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
 -2.243   1.185   0.000   0.452  -0.000  -0.000  -0.064   0.000
  1.185  -0.626  -0.000  -0.239   0.000   0.000   0.034  -0.000
  0.000  -0.000  -0.012  -0.000   0.000   0.002   0.000  -0.000
  0.452  -0.239  -0.000  -0.053  -0.000   0.000   0.008   0.000
 -0.000   0.000   0.000  -0.000  -0.012   0.000   0.000   0.002
 -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000
 -0.064   0.034   0.000   0.008   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.6745: real time     45.0173
    FORNL :  cpu time      0.3916: real time      0.3975
    FORCOR:  cpu time      1.9526: real time      1.9643
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.666E-06 -.467E-07 0.190E+03   0.500E-13 0.296E-13 -.189E+03   0.816E-06 0.111E-06 -.189E+01
   0.250E-06 -.358E-06 0.941E+02   -.178E-14 0.176E-14 -.947E+02   -.641E-07 0.167E-06 0.608E+00
   -.358E-05 0.625E-05 -.563E-01   -.157E-12 -.914E-13 0.529E-01   0.416E-05 -.642E-05 0.161E-01
   -.484E-05 0.620E-05 -.942E+02   0.152E-12 0.920E-13 0.948E+02   0.549E-05 -.669E-05 -.572E+00
   -.167E-05 -.590E-06 -.190E+03   -.537E-13 -.288E-13 0.189E+03   0.195E-05 0.418E-06 0.188E+01
 -----------------------------------------------------------------------------------------------
   -.123E-04 0.114E-04 -.139E-01   -.971E-14 0.313E-14 0.000E+00   0.124E-04 -.124E-04 0.423E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000000     -0.021035
      0.00000      0.00000      2.27159        -0.000000     -0.000000      0.006330
      1.42873      0.82488      4.54764        -0.000000     -0.000000      0.006548
      2.85746      1.64976      6.82437         0.000001      0.000000      0.003875
      0.00000      0.00000      9.09918        -0.000000     -0.000000      0.004281
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001      0.031858


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94104514 eV

  energy  without entropy=      -13.94293190  energy(sigma->0) =      -13.94167406
 
 d Force =-0.1942927E-04[-0.269E-04,-0.119E-04]  d Energy =-0.6566668E-05-0.129E-04
 d Force =-0.4327290E+00[-0.433E+00,-0.433E+00]  d Ewald  =-0.4327290E+00 0.509E-09


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


    POTLOK:  cpu time      1.9680: real time      1.9801


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.561E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.8253
 eigenvalue spectrum of G is  2.8253


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


    WAVPRE:  cpu time      0.0060: real time      0.0545
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0327: real time      0.0329
    POTLOK:  cpu time      1.9646: real time      1.9777
    EDDIAG:  cpu time     64.4902: real time     65.0599
    CHARGE:  cpu time      0.1285: real time      0.1299
 writing wavefunctions
     LOOP+:  cpu time    645.8664: real time    652.0250


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


    POTLOK:  cpu time      0.7233: real time      0.7297
    SETDIJ:  cpu time      1.2426: real time      1.2485
    TRIAL :  cpu time     64.8639: real time     65.4533
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1280: real time      0.1294
    --------------------------------------------
      LOOP:  cpu time     66.9630: real time     67.5668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9990545E-05  (-0.5024014E-04)
 number of electron      15.0000000 magnetization      -0.2741781
 augmentation part        0.0014362 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.28532781
  -Hartree energ DENC   =      -757.63708031
  -exchange      EXHF   =        33.69787494
  -V(xc)+E(xc)   XCENC  =       -83.42465636
  PAW double counting   =    100756.86029175  -100655.92213638
  entropy T*S    EENTRO =         0.00187811
  eigenvalues    EBANDS =       -36.38393122
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94104613 eV

  energy without entropy =      -13.94292424  energy(sigma->0) =      -13.94167216
  exchange ACFDT corr.  =        -0.00167468  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7298
    SETDIJ:  cpu time      1.2367: real time      1.2424
    TRIAL :  cpu time     64.4964: real time     65.0829
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1291: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     66.5880: real time     67.1884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1006716E-04  (-0.1108159E-04)
 number of electron      15.0000000 magnetization      -0.2741848
 augmentation part        0.0014363 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.28532781
  -Hartree energ DENC   =      -757.65916718
  -exchange      EXHF   =        33.69786606
  -V(xc)+E(xc)   XCENC  =       -83.42465555
  PAW double counting   =    100757.32561142  -100656.38745920
  entropy T*S    EENTRO =         0.00187742
  eigenvalues    EBANDS =       -36.36184191
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94105619 eV

  energy without entropy =      -13.94293361  energy(sigma->0) =      -13.94168200
  exchange ACFDT corr.  =        -0.00167606  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7303
    SETDIJ:  cpu time      1.2414: real time      1.2473
    TRIAL :  cpu time     64.7705: real time     65.3584
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1293: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     66.8675: real time     67.4687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8417788E-05  (-0.1049942E-04)
 number of electron      15.0000000 magnetization      -0.2741871
 augmentation part        0.0014365 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.28532781
  -Hartree energ DENC   =      -757.66609709
  -exchange      EXHF   =        33.69781347
  -V(xc)+E(xc)   XCENC  =       -83.42467144
  PAW double counting   =    100757.78363034  -100656.84547441
  entropy T*S    EENTRO =         0.00187747
  eigenvalues    EBANDS =       -36.35485496
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106461 eV

  energy without entropy =      -13.94294209  energy(sigma->0) =      -13.94169044
  exchange ACFDT corr.  =        -0.00167694  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7289
    SETDIJ:  cpu time      1.2442: real time      1.2497
    TRIAL :  cpu time     64.4054: real time     64.9941
    CORREC:  cpu time      0.0016: real time      0.0016
    EDDIAG:  cpu time     64.2703: real time     64.8366
    CHARGE:  cpu time      0.1288: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time    130.7735: real time    131.9418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1129680E-05  (-0.5829562E-05)
 number of electron      15.0000000 magnetization      -0.2741892
 augmentation part        0.0014369 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.28532781
  -Hartree energ DENC   =      -757.65451053
  -exchange      EXHF   =        33.69771399
  -V(xc)+E(xc)   XCENC  =       -83.42469599
  PAW double counting   =    100758.40294906  -100657.46479276
  entropy T*S    EENTRO =         0.00187755
  eigenvalues    EBANDS =       -36.36635031
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106574 eV

  energy without entropy =      -13.94294329  energy(sigma->0) =      -13.94169159
  exchange ACFDT corr.  =        -0.00167703  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1585


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7879       2 -69.7047       3 -69.8330       4 -69.7213       5 -69.8122
 
 
 
 E-fermi :   3.2196     XC(G=0):  -5.0743     alpha+bet : -8.9779

 Fermi energy:         3.2196494077

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0503      1.00000
      2     -10.0736      1.00000
      3      -8.6391      1.00000
      4      -6.6281      1.00000
      5      -4.0511      1.00000
      6      -1.3700      1.00000
      7       2.0075      1.00000
      8       4.9139     -0.00000
      9       5.4362     -0.00000
     10       7.9926     -0.00000
     11       8.1405     -0.00000
     12      11.9762      0.00000
     13      12.3089      0.00000
     14      15.8894      0.00000
     15      15.8899      0.00000
     16      15.8904      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4393      1.00000
      2      -9.4609      1.00000
      3      -8.0230      1.00000
      4      -6.0048      1.00000
      5      -3.4126      1.00000
      6      -0.7461      1.00000
      7       2.6294      1.00012
      8       5.4411     -0.00000
      9       5.9462     -0.00000
     10       8.4515     -0.00000
     11       8.5919     -0.00000
     12      10.4870      0.00000
     13      11.0859      0.00000
     14      12.2681      0.00000
     15      12.4751      0.00000
     16      12.9290      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4393      1.00000
      2      -9.4609      1.00000
      3      -8.0230      1.00000
      4      -6.0048      1.00000
      5      -3.4126      1.00000
      6      -0.7461      1.00000
      7       2.6294      1.00012
      8       5.4411     -0.00000
      9       5.9462     -0.00000
     10       8.4515     -0.00000
     11       8.5919     -0.00000
     12      10.4870      0.00000
     13      11.0859      0.00000
     14      12.2681      0.00000
     15      12.4751      0.00000
     16      12.9290      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4393      1.00000
      2      -9.4609      1.00000
      3      -8.0230      1.00000
      4      -6.0048      1.00000
      5      -3.4126      1.00000
      6      -0.7461      1.00000
      7       2.6294      1.00012
      8       5.4411     -0.00000
      9       5.9462     -0.00000
     10       8.4515     -0.00000
     11       8.5919     -0.00000
     12      10.4870      0.00000
     13      11.0859      0.00000
     14      12.2681      0.00000
     15      12.4751      0.00000
     16      12.9290      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6054      1.00000
      2      -7.6214      1.00000
      3      -6.1744      1.00000
      4      -4.1397      1.00000
      5      -1.5288      1.00000
      6       1.0568      1.00000
      7       3.7981     -0.00017
      8       4.7134     -0.00000
      9       5.4364     -0.00000
     10       6.5457     -0.00000
     11       7.2088     -0.00000
     12       7.5270     -0.00000
     13       8.4106     -0.00000
     14       9.9616      0.00000
     15      10.2348      0.00000
     16      10.5846      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6054      1.00000
      2      -7.6214      1.00000
      3      -6.1744      1.00000
      4      -4.1397      1.00000
      5      -1.5288      1.00000
      6       1.0568      1.00000
      7       3.7981     -0.00017
      8       4.7134     -0.00000
      9       5.4364     -0.00000
     10       6.5457     -0.00000
     11       7.2088     -0.00000
     12       7.5270     -0.00000
     13       8.4106     -0.00000
     14       9.9616      0.00000
     15      10.2348      0.00000
     16      10.5846      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6054      1.00000
      2      -7.6214      1.00000
      3      -6.1744      1.00000
      4      -4.1397      1.00000
      5      -1.5288      1.00000
      6       1.0568      1.00000
      7       3.7981     -0.00017
      8       4.7134     -0.00000
      9       5.4364     -0.00000
     10       6.5457     -0.00000
     11       7.2088     -0.00000
     12       7.5270     -0.00000
     13       8.4106     -0.00000
     14       9.9616      0.00000
     15      10.2348      0.00000
     16      10.5846      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5383      1.00000
      2      -4.5473      1.00000
      3      -3.1012      1.00000
      4      -1.2641      1.00000
      5      -1.1406      1.00000
      6      -0.2914      1.00000
      7       1.0922      1.00000
      8       2.0936      1.00000
      9       3.4217     -0.02617
     10       4.2233     -0.00000
     11       5.8423     -0.00000
     12       7.2599     -0.00000
     13       8.0853     -0.00000
     14       9.6186      0.00000
     15      10.0243      0.00000
     16      10.5331      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5383      1.00000
      2      -4.5473      1.00000
      3      -3.1012      1.00000
      4      -1.2641      1.00000
      5      -1.1406      1.00000
      6      -0.2914      1.00000
      7       1.0922      1.00000
      8       2.0936      1.00000
      9       3.4217     -0.02617
     10       4.2233     -0.00000
     11       5.8423     -0.00000
     12       7.2599     -0.00000
     13       8.0853     -0.00000
     14       9.6186      0.00000
     15      10.0243      0.00000
     16      10.3437      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5383      1.00000
      2      -4.5473      1.00000
      3      -3.1012      1.00000
      4      -1.2641      1.00000
      5      -1.1406      1.00000
      6      -0.2914      1.00000
      7       1.0922      1.00000
      8       2.0936      1.00000
      9       3.4217     -0.02617
     10       4.2233     -0.00000
     11       5.8423     -0.00000
     12       7.2599     -0.00000
     13       8.0853     -0.00000
     14       9.6187      0.00000
     15      10.0243      0.00000
     16      10.2510      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2173      1.00000
      2      -8.2354      1.00000
      3      -6.7913      1.00000
      4      -4.7611      1.00000
      5      -2.1486      1.00000
      6       0.4787      1.00000
      7       3.7638     -0.00041
      8       6.2817     -0.00000
      9       6.8713     -0.00000
     10       7.7201     -0.00000
     11       7.8425     -0.00000
     12       8.4343     -0.00000
     13       8.6284     -0.00000
     14       9.4875      0.00000
     15       9.7531      0.00000
     16       9.8089      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2173      1.00000
      2      -8.2354      1.00000
      3      -6.7913      1.00000
      4      -4.7611      1.00000
      5      -2.1486      1.00000
      6       0.4787      1.00000
      7       3.7638     -0.00041
      8       6.2817     -0.00000
      9       6.8713     -0.00000
     10       7.7201     -0.00000
     11       7.8425     -0.00000
     12       8.4343     -0.00000
     13       8.6284     -0.00000
     14       9.4875      0.00000
     15       9.7531      0.00000
     16       9.8053      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2173      1.00000
      2      -8.2354      1.00000
      3      -6.7913      1.00000
      4      -4.7611      1.00000
      5      -2.1486      1.00000
      6       0.4787      1.00000
      7       3.7638     -0.00041
      8       6.2817     -0.00000
      9       6.8713     -0.00000
     10       7.7201     -0.00000
     11       7.8425     -0.00000
     12       8.4343     -0.00000
     13       8.6284     -0.00000
     14       9.4875      0.00000
     15       9.7531      0.00000
     16       9.8079      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7694      1.00000
      2      -5.7814      1.00000
      3      -4.3299      1.00000
      4      -2.2974      1.00000
      5       0.2302      1.00000
      6       1.6797      1.00000
      7       2.5483      1.00001
      8       3.3999     -0.01179
      9       4.3391     -0.00000
     10       5.5343     -0.00000
     11       6.0883     -0.00000
     12       6.4400     -0.00000
     13       7.0855     -0.00000
     14       8.1569     -0.00000
     15       8.6915      0.00000
     16       9.0495      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7694      1.00000
      2      -5.7814      1.00000
      3      -4.3299      1.00000
      4      -2.2974      1.00000
      5       0.2302      1.00000
      6       1.6797      1.00000
      7       2.5483      1.00001
      8       3.3999     -0.01179
      9       4.3391     -0.00000
     10       5.5343     -0.00000
     11       6.0883     -0.00000
     12       6.4400     -0.00000
     13       7.0855     -0.00000
     14       8.1568     -0.00000
     15       8.6920      0.00000
     16       9.0495      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7694      1.00000
      2      -5.7814      1.00000
      3      -4.3299      1.00000
      4      -2.2974      1.00000
      5       0.2302      1.00000
      6       1.6797      1.00000
      7       2.5483      1.00001
      8       3.3999     -0.01179
      9       4.3391     -0.00000
     10       5.5343     -0.00000
     11       6.0883     -0.00000
     12       6.4400     -0.00000
     13       7.0855     -0.00000
     14       8.1568     -0.00000
     15       8.6929      0.00000
     16       9.0495      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7694      1.00000
      2      -5.7814      1.00000
      3      -4.3299      1.00000
      4      -2.2974      1.00000
      5       0.2302      1.00000
      6       1.6797      1.00000
      7       2.5483      1.00001
      8       3.3999     -0.01179
      9       4.3391     -0.00000
     10       5.5343     -0.00000
     11       6.0883     -0.00000
     12       6.4400     -0.00000
     13       7.0855     -0.00000
     14       8.1568     -0.00000
     15       8.6915      0.00000
     16       9.0495      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7694      1.00000
      2      -5.7814      1.00000
      3      -4.3299      1.00000
      4      -2.2974      1.00000
      5       0.2302      1.00000
      6       1.6797      1.00000
      7       2.5483      1.00001
      8       3.3999     -0.01179
      9       4.3391     -0.00000
     10       5.5343     -0.00000
     11       6.0883     -0.00000
     12       6.4400     -0.00000
     13       7.0855     -0.00000
     14       8.1568     -0.00000
     15       8.6914      0.00000
     16       9.0495      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7694      1.00000
      2      -5.7814      1.00000
      3      -4.3299      1.00000
      4      -2.2974      1.00000
      5       0.2302      1.00000
      6       1.6797      1.00000
      7       2.5483      1.00001
      8       3.3999     -0.01179
      9       4.3391     -0.00000
     10       5.5343     -0.00000
     11       6.0883     -0.00000
     12       6.4400     -0.00000
     13       7.0855     -0.00000
     14       8.1569     -0.00000
     15       8.6919      0.00000
     16       9.0495      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1040      1.00000
      2      -3.0676      1.00000
      3      -2.1275      1.00000
      4      -2.0919      1.00000
      5      -0.9352      1.00000
      6      -0.4953      1.00000
      7       1.1317      1.00000
      8       1.9951      1.00000
      9       3.9459     -0.00000
     10       4.1188     -0.00000
     11       5.1974     -0.00000
     12       6.2178     -0.00000
     13       6.5183     -0.00000
     14       6.9706     -0.00000
     15       7.8148     -0.00000
     16       9.2502      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1040      1.00000
      2      -3.0676      1.00000
      3      -2.1275      1.00000
      4      -2.0919      1.00000
      5      -0.9352      1.00000
      6      -0.4953      1.00000
      7       1.1317      1.00000
      8       1.9951      1.00000
      9       3.9459     -0.00000
     10       4.1188     -0.00000
     11       5.1974     -0.00000
     12       6.2178     -0.00000
     13       6.5183     -0.00000
     14       6.9706     -0.00000
     15       7.8148     -0.00000
     16       9.2502      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1040      1.00000
      2      -3.0676      1.00000
      3      -2.1275      1.00000
      4      -2.0919      1.00000
      5      -0.9352      1.00000
      6      -0.4953      1.00000
      7       1.1317      1.00000
      8       1.9951      1.00000
      9       3.9459     -0.00000
     10       4.1188     -0.00000
     11       5.1974     -0.00000
     12       6.2178     -0.00000
     13       6.5183     -0.00000
     14       6.9706     -0.00000
     15       7.8148     -0.00000
     16       9.2502      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7033      1.00000
      2      -2.7245      1.00000
      3      -1.3034      1.00000
      4       0.4743      1.00000
      5       0.5691      1.00000
      6       0.5891      1.00000
      7       1.3393      1.00000
      8       1.5636      1.00000
      9       2.7608      1.00277
     10       2.8409      1.01114
     11       4.3151     -0.00000
     12       4.9757     -0.00000
     13       5.6787     -0.00000
     14       6.0090     -0.00000
     15       7.6909     -0.00000
     16       7.6988     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7033      1.00000
      2      -2.7245      1.00000
      3      -1.3034      1.00000
      4       0.4743      1.00000
      5       0.5691      1.00000
      6       0.5891      1.00000
      7       1.3393      1.00000
      8       1.5636      1.00000
      9       2.7608      1.00277
     10       2.8409      1.01114
     11       4.3151     -0.00000
     12       4.9757     -0.00000
     13       5.6787     -0.00000
     14       6.0090     -0.00000
     15       7.6909     -0.00000
     16       7.6988     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7033      1.00000
      2      -2.7245      1.00000
      3      -1.3034      1.00000
      4       0.4743      1.00000
      5       0.5691      1.00000
      6       0.5891      1.00000
      7       1.3393      1.00000
      8       1.5636      1.00000
      9       2.7608      1.00277
     10       2.8409      1.01114
     11       4.3151     -0.00000
     12       4.9757     -0.00000
     13       5.6787     -0.00000
     14       6.0090     -0.00000
     15       7.6909     -0.00000
     16       7.6988     -0.00000
 Fermi energy:         3.2196494077

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1393      1.00000
      2     -10.2055      1.00000
      3      -8.7370      1.00000
      4      -6.7464      1.00000
      5      -4.1636      1.00000
      6      -1.5827      1.00000
      7       1.9138      1.00000
      8       4.8434     -0.00000
      9       5.4100     -0.00000
     10       7.9501     -0.00000
     11       8.0883     -0.00000
     12      11.9208      0.00000
     13      12.2676      0.00000
     14      15.8279      0.00000
     15      15.8345      0.00000
     16      15.8412      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5292      1.00000
      2      -9.5951      1.00000
      3      -8.1227      1.00000
      4      -6.1266      1.00000
      5      -3.5292      1.00000
      6      -0.9694      1.00000
      7       2.5319      1.00001
      8       5.3667     -0.00000
      9       5.9201     -0.00000
     10       8.4054     -0.00000
     11       8.5450     -0.00000
     12      10.4130      0.00000
     13      10.9705      0.00000
     14      12.1979      0.00000
     15      12.4134      0.00000
     16      12.8771      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5292      1.00000
      2      -9.5951      1.00000
      3      -8.1227      1.00000
      4      -6.1266      1.00000
      5      -3.5292      1.00000
      6      -0.9694      1.00000
      7       2.5319      1.00001
      8       5.3667     -0.00000
      9       5.9201     -0.00000
     10       8.4054     -0.00000
     11       8.5450     -0.00000
     12      10.4130      0.00000
     13      10.9705      0.00000
     14      12.1979      0.00000
     15      12.4134      0.00000
     16      12.8771      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5292      1.00000
      2      -9.5951      1.00000
      3      -8.1227      1.00000
      4      -6.1266      1.00000
      5      -3.5292      1.00000
      6      -0.9694      1.00000
      7       2.5319      1.00001
      8       5.3667     -0.00000
      9       5.9201     -0.00000
     10       8.4054     -0.00000
     11       8.5450     -0.00000
     12      10.4130      0.00000
     13      10.9705      0.00000
     14      12.1979      0.00000
     15      12.4134      0.00000
     16      12.8771      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6980      1.00000
      2      -7.7625      1.00000
      3      -6.2778      1.00000
      4      -4.2684      1.00000
      5      -1.6480      1.00000
      6       0.8322      1.00000
      7       3.7133     -0.00134
      8       4.5424     -0.00000
      9       5.2907     -0.00000
     10       6.4580     -0.00000
     11       7.1232     -0.00000
     12       7.4891     -0.00000
     13       8.3056     -0.00000
     14       9.9163      0.00000
     15      10.1559      0.00000
     16      10.5283      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6980      1.00000
      2      -7.7625      1.00000
      3      -6.2778      1.00000
      4      -4.2684      1.00000
      5      -1.6480      1.00000
      6       0.8322      1.00000
      7       3.7133     -0.00134
      8       4.5424     -0.00000
      9       5.2907     -0.00000
     10       6.4580     -0.00000
     11       7.1232     -0.00000
     12       7.4891     -0.00000
     13       8.3056     -0.00000
     14       9.9163      0.00000
     15      10.1559      0.00000
     16      10.5283      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6980      1.00000
      2      -7.7625      1.00000
      3      -6.2778      1.00000
      4      -4.2684      1.00000
      5      -1.6480      1.00000
      6       0.8322      1.00000
      7       3.7133     -0.00134
      8       4.5424     -0.00000
      9       5.2907     -0.00000
     10       6.4580     -0.00000
     11       7.1232     -0.00000
     12       7.4891     -0.00000
     13       8.3056     -0.00000
     14       9.9163      0.00000
     15      10.1559      0.00000
     16      10.5283      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6359      1.00000
      2      -4.7018      1.00000
      3      -3.2072      1.00000
      4      -1.3665      1.00000
      5      -1.2600      1.00000
      6      -0.4394      1.00000
      7       1.0103      1.00000
      8       1.8978      1.00000
      9       3.2746      0.27651
     10       3.9834     -0.00000
     11       5.7286     -0.00000
     12       7.1620     -0.00000
     13       7.9175     -0.00000
     14       9.5499      0.00000
     15       9.9930      0.00000
     16      10.1100      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6359      1.00000
      2      -4.7018      1.00000
      3      -3.2072      1.00000
      4      -1.3665      1.00000
      5      -1.2600      1.00000
      6      -0.4394      1.00000
      7       1.0103      1.00000
      8       1.8978      1.00000
      9       3.2746      0.27651
     10       3.9834     -0.00000
     11       5.7286     -0.00000
     12       7.1620     -0.00000
     13       7.9175     -0.00000
     14       9.5499      0.00000
     15       9.9929      0.00000
     16      10.1100      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6359      1.00000
      2      -4.7018      1.00000
      3      -3.2072      1.00000
      4      -1.3665      1.00000
      5      -1.2600      1.00000
      6      -0.4394      1.00000
      7       1.0103      1.00000
      8       1.8978      1.00000
      9       3.2746      0.27651
     10       3.9834     -0.00000
     11       5.7286     -0.00000
     12       7.1620     -0.00000
     13       7.9175     -0.00000
     14       9.5499      0.00000
     15       9.9929      0.00000
     16      10.1258      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3088      1.00000
      2      -8.3739      1.00000
      3      -6.8936      1.00000
      4      -4.8882      1.00000
      5      -2.2700      1.00000
      6       0.2431      1.00000
      7       3.6608     -0.00389
      8       6.1889     -0.00000
      9       6.8511     -0.00000
     10       7.6451     -0.00000
     11       7.7715     -0.00000
     12       8.2894     -0.00000
     13       8.4847     -0.00000
     14       9.4168      0.00000
     15       9.6911      0.00000
     16       9.7401      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3088      1.00000
      2      -8.3739      1.00000
      3      -6.8936      1.00000
      4      -4.8882      1.00000
      5      -2.2700      1.00000
      6       0.2431      1.00000
      7       3.6608     -0.00389
      8       6.1889     -0.00000
      9       6.8511     -0.00000
     10       7.6451     -0.00000
     11       7.7715     -0.00000
     12       8.2894     -0.00000
     13       8.4847     -0.00000
     14       9.4168      0.00000
     15       9.6911      0.00000
     16       9.7404      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3088      1.00000
      2      -8.3739      1.00000
      3      -6.8936      1.00000
      4      -4.8882      1.00000
      5      -2.2700      1.00000
      6       0.2431      1.00000
      7       3.6608     -0.00389
      8       6.1889     -0.00000
      9       6.8511     -0.00000
     10       7.6451     -0.00000
     11       7.7715     -0.00000
     12       8.2894     -0.00000
     13       8.4847     -0.00000
     14       9.4168      0.00000
     15       9.6911      0.00000
     16       9.7459      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8640      1.00000
      2      -5.9284      1.00000
      3      -4.4340      1.00000
      4      -2.4253      1.00000
      5       0.1276      1.00000
      6       1.5973      1.00000
      7       2.4201      1.00000
      8       3.0767      0.96471
      9       4.2324     -0.00000
     10       5.4475     -0.00000
     11       5.9632     -0.00000
     12       6.3052     -0.00000
     13       6.9702     -0.00000
     14       8.0850     -0.00000
     15       8.5770     -0.00000
     16       9.0143      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8640      1.00000
      2      -5.9284      1.00000
      3      -4.4340      1.00000
      4      -2.4253      1.00000
      5       0.1276      1.00000
      6       1.5973      1.00000
      7       2.4201      1.00000
      8       3.0767      0.96471
      9       4.2324     -0.00000
     10       5.4475     -0.00000
     11       5.9632     -0.00000
     12       6.3052     -0.00000
     13       6.9702     -0.00000
     14       8.0850     -0.00000
     15       8.5783     -0.00000
     16       9.0143      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8640      1.00000
      2      -5.9284      1.00000
      3      -4.4340      1.00000
      4      -2.4253      1.00000
      5       0.1276      1.00000
      6       1.5973      1.00000
      7       2.4201      1.00000
      8       3.0767      0.96471
      9       4.2324     -0.00000
     10       5.4475     -0.00000
     11       5.9632     -0.00000
     12       6.3052     -0.00000
     13       6.9702     -0.00000
     14       8.0851     -0.00000
     15       8.5777     -0.00000
     16       9.0143      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8640      1.00000
      2      -5.9284      1.00000
      3      -4.4340      1.00000
      4      -2.4253      1.00000
      5       0.1276      1.00000
      6       1.5973      1.00000
      7       2.4201      1.00000
      8       3.0767      0.96471
      9       4.2324     -0.00000
     10       5.4475     -0.00000
     11       5.9632     -0.00000
     12       6.3052     -0.00000
     13       6.9702     -0.00000
     14       8.0851     -0.00000
     15       8.5787     -0.00000
     16       9.0143      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8640      1.00000
      2      -5.9284      1.00000
      3      -4.4340      1.00000
      4      -2.4253      1.00000
      5       0.1276      1.00000
      6       1.5973      1.00000
      7       2.4201      1.00000
      8       3.0767      0.96471
      9       4.2324     -0.00000
     10       5.4475     -0.00000
     11       5.9632     -0.00000
     12       6.3052     -0.00000
     13       6.9702     -0.00000
     14       8.0850     -0.00000
     15       8.5768     -0.00000
     16       9.0144      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8640      1.00000
      2      -5.9284      1.00000
      3      -4.4340      1.00000
      4      -2.4253      1.00000
      5       0.1276      1.00000
      6       1.5973      1.00000
      7       2.4201      1.00000
      8       3.0767      0.96471
      9       4.2324     -0.00000
     10       5.4475     -0.00000
     11       5.9632     -0.00000
     12       6.3052     -0.00000
     13       6.9702     -0.00000
     14       8.0851     -0.00000
     15       8.5771     -0.00000
     16       9.0144      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2069      1.00000
      2      -3.1592      1.00000
      3      -2.2777      1.00000
      4      -2.2582      1.00000
      5      -1.0360      1.00000
      6      -0.5952      1.00000
      7       1.0610      1.00000
      8       1.7942      1.00000
      9       3.8338     -0.00006
     10       4.0121     -0.00000
     11       5.1086     -0.00000
     12       6.0799     -0.00000
     13       6.2950     -0.00000
     14       6.7447     -0.00000
     15       7.7311     -0.00000
     16       9.1495      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2069      1.00000
      2      -3.1592      1.00000
      3      -2.2777      1.00000
      4      -2.2582      1.00000
      5      -1.0360      1.00000
      6      -0.5952      1.00000
      7       1.0610      1.00000
      8       1.7942      1.00000
      9       3.8338     -0.00006
     10       4.0121     -0.00000
     11       5.1086     -0.00000
     12       6.0799     -0.00000
     13       6.2950     -0.00000
     14       6.7447     -0.00000
     15       7.7311     -0.00000
     16       9.1487      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2069      1.00000
      2      -3.1592      1.00000
      3      -2.2777      1.00000
      4      -2.2582      1.00000
      5      -1.0360      1.00000
      6      -0.5952      1.00000
      7       1.0610      1.00000
      8       1.7942      1.00000
      9       3.8338     -0.00006
     10       4.0121     -0.00000
     11       5.1086     -0.00000
     12       6.0799     -0.00000
     13       6.2950     -0.00000
     14       6.7447     -0.00000
     15       7.7311     -0.00000
     16       9.1491      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7982      1.00000
      2      -2.8742      1.00000
      3      -1.4044      1.00000
      4       0.3697      1.00000
      5       0.4829      1.00000
      6       0.4933      1.00000
      7       1.2287      1.00000
      8       1.4237      1.00000
      9       2.6802      1.00046
     10       2.7408      1.00184
     11       4.1340     -0.00000
     12       4.8642     -0.00000
     13       5.5279     -0.00000
     14       5.7802     -0.00000
     15       7.5696     -0.00000
     16       7.5933     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7982      1.00000
      2      -2.8742      1.00000
      3      -1.4044      1.00000
      4       0.3697      1.00000
      5       0.4829      1.00000
      6       0.4933      1.00000
      7       1.2287      1.00000
      8       1.4237      1.00000
      9       2.6802      1.00046
     10       2.7408      1.00184
     11       4.1340     -0.00000
     12       4.8642     -0.00000
     13       5.5279     -0.00000
     14       5.7802     -0.00000
     15       7.5696     -0.00000
     16       7.5933     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7982      1.00000
      2      -2.8742      1.00000
      3      -1.4044      1.00000
      4       0.3697      1.00000
      5       0.4829      1.00000
      6       0.4933      1.00000
      7       1.2287      1.00000
      8       1.4237      1.00000
      9       2.6802      1.00046
     10       2.7408      1.00184
     11       4.1340     -0.00000
     12       4.8642     -0.00000
     13       5.5279     -0.00000
     14       5.7802     -0.00000
     15       7.5696     -0.00000
     16       7.5933     -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
  8.063  13.763   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.763  23.488   0.000  -0.004  -0.000   0.000  -0.014  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.008  -0.014  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.003  -0.000   0.000  -0.010  -0.000
 13.766  23.492   0.000  -0.006  -0.000   0.000  -0.017  -0.000
  0.000   0.000   1.881  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.006  -0.000   1.881  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.763  -0.000   0.000
 -0.010  -0.017  -0.000   5.471  -0.000  -0.000  15.770  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.333 -61.610   0.000   0.240   0.000  -0.000  -0.077  -0.000
-61.610  32.913  -0.000  -0.137  -0.000   0.000   0.042   0.000
  0.000  -0.000   2.143   0.000  -0.000  -0.332  -0.000   0.000
  0.240  -0.137   0.000   1.744   0.000  -0.000  -0.268  -0.000
  0.000  -0.000  -0.000   0.000   2.143   0.000  -0.000  -0.332
 -0.000   0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.077   0.042  -0.000  -0.268  -0.000   0.000   0.041   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
 -2.246   1.186   0.000   0.452  -0.000  -0.000  -0.064   0.000
  1.186  -0.626  -0.000  -0.239   0.000   0.000   0.034  -0.000
  0.000  -0.000  -0.012  -0.000  -0.000   0.002   0.000   0.000
  0.452  -0.239  -0.000  -0.053  -0.000   0.000   0.008   0.000
 -0.000   0.000  -0.000  -0.000  -0.012   0.000   0.000   0.002
 -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000
 -0.064   0.034   0.000   0.008   0.000  -0.000  -0.001  -0.000
  0.000  -0.000   0.000   0.000   0.002  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.5653: real time     44.8966
    FORNL :  cpu time      0.3910: real time      0.3965
    FORCOR:  cpu time      1.9529: real time      1.9646
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.217E-06 0.177E-06 0.190E+03   0.504E-13 0.299E-13 -.189E+03   0.345E-06 -.847E-07 -.189E+01
   -.239E-06 0.734E-06 0.941E+02   -.746E-15 0.232E-14 -.947E+02   0.175E-06 -.567E-06 0.601E+00
   -.115E-06 0.631E-06 -.472E-01   -.159E-12 -.959E-13 0.448E-01   0.173E-06 -.530E-06 0.424E-02
   0.641E-06 -.751E-06 -.942E+02   0.157E-12 0.975E-13 0.947E+02   -.349E-06 0.613E-06 -.584E+00
   0.318E-06 -.120E-05 -.190E+03   -.571E-13 -.306E-13 0.189E+03   -.150E-06 0.108E-05 0.187E+01
 -----------------------------------------------------------------------------------------------
   -.176E-06 -.759E-06 -.482E-02   -.971E-14 0.313E-14 -.284E-13   0.194E-06 0.508E-06 0.514E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.015042
      0.00000      0.00000      2.27195        -0.000000      0.000000      0.004898
      1.42873      0.82488      4.54810         0.000000      0.000000      0.001653
      2.85746      1.64976      6.82477         0.000001      0.000000      0.000329
      0.00000      0.00000      9.09956        -0.000000     -0.000000      0.008162
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000855


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94106574 eV

  energy  without entropy=      -13.94294329  energy(sigma->0) =      -13.94169159
 
 d Force = 0.7111126E-05[ 0.575E-05, 0.848E-05]  d Energy = 0.2060355E-04-0.135E-04
 d Force = 0.7526207E-01[ 0.753E-01, 0.753E-01]  d Ewald  = 0.7526207E-01-0.193E-10


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


    POTLOK:  cpu time      1.9658: real time      1.9781


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.451E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4224
 eigenvalue spectrum of G is  2.1779  0.6669


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


    WAVPRE:  cpu time      0.0060: real time      0.0458
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0329: real time      0.0331
    POTLOK:  cpu time      1.9673: real time      1.9800
    EDDIAG:  cpu time     63.9645: real time     64.5376
    CHARGE:  cpu time      0.1284: real time      0.1298
 writing wavefunctions
     LOOP+:  cpu time    446.4876: real time    450.7308


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


    POTLOK:  cpu time      0.7250: real time      0.7315
    SETDIJ:  cpu time      1.2361: real time      1.2417
    TRIAL :  cpu time     64.6689: real time     65.2567
    CORREC:  cpu time      0.0015: real time      0.0019
    CHARGE:  cpu time      0.1290: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     66.7642: real time     67.3663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1036483E-03  (-0.1932700E-03)
 number of electron      15.0000000 magnetization      -0.2743435
 augmentation part        0.0014412 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.52416938
  -Hartree energ DENC   =      -757.91436884
  -exchange      EXHF   =        33.69844398
  -V(xc)+E(xc)   XCENC  =       -83.42446281
  PAW double counting   =    100765.94691981  -100665.00881705
  entropy T*S    EENTRO =         0.00184490
  eigenvalues    EBANDS =       -36.34607587
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94096096 eV

  energy without entropy =      -13.94280587  energy(sigma->0) =      -13.94157593
  exchange ACFDT corr.  =        -0.00170598  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7295
    SETDIJ:  cpu time      1.2285: real time      1.2344
    TRIAL :  cpu time     64.4889: real time     65.0775
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1296: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.5724: real time     67.1745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3859650E-04  (-0.4184164E-04)
 number of electron      15.0000000 magnetization      -0.2743572
 augmentation part        0.0014411 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.52416938
  -Hartree energ DENC   =      -757.89036297
  -exchange      EXHF   =        33.69838933
  -V(xc)+E(xc)   XCENC  =       -83.42449310
  PAW double counting   =    100765.73298743  -100664.79488261
  entropy T*S    EENTRO =         0.00184199
  eigenvalues    EBANDS =       -36.37003618
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94099956 eV

  energy without entropy =      -13.94284155  energy(sigma->0) =      -13.94161356
  exchange ACFDT corr.  =        -0.00170722  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7293
    SETDIJ:  cpu time      1.2378: real time      1.2435
    TRIAL :  cpu time     64.3260: real time     64.9157
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1287: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     66.4173: real time     67.0205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3342584E-04  (-0.4298412E-04)
 number of electron      15.0000000 magnetization      -0.2743736
 augmentation part        0.0014407 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.52416938
  -Hartree energ DENC   =      -757.87590323
  -exchange      EXHF   =        33.69837150
  -V(xc)+E(xc)   XCENC  =       -83.42451249
  PAW double counting   =    100765.34574279  -100664.40764722
  entropy T*S    EENTRO =         0.00183886
  eigenvalues    EBANDS =       -36.38447995
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94103299 eV

  energy without entropy =      -13.94287185  energy(sigma->0) =      -13.94164594
  exchange ACFDT corr.  =        -0.00170964  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7292
    SETDIJ:  cpu time      1.2436: real time      1.2493
    TRIAL :  cpu time     64.3635: real time     64.9510
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1294: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     66.4613: real time     67.0623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6291739E-05  (-0.2255242E-04)
 number of electron      15.0000000 magnetization      -0.2743865
 augmentation part        0.0014402 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.52416938
  -Hartree energ DENC   =      -757.87865862
  -exchange      EXHF   =        33.69841339
  -V(xc)+E(xc)   XCENC  =       -83.42450851
  PAW double counting   =    100764.82604150  -100663.88794952
  entropy T*S    EENTRO =         0.00183661
  eigenvalues    EBANDS =       -36.38177001
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94103928 eV

  energy without entropy =      -13.94287589  energy(sigma->0) =      -13.94165148
  exchange ACFDT corr.  =        -0.00171224  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7296
    SETDIJ:  cpu time      1.2380: real time      1.2435
    TRIAL :  cpu time     64.1002: real time     64.6876
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1291: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     66.1926: real time     66.7933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1547385E-04  (-0.7900575E-05)
 number of electron      15.0000000 magnetization      -0.2743961
 augmentation part        0.0014398 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.52416938
  -Hartree energ DENC   =      -757.88623558
  -exchange      EXHF   =        33.69847470
  -V(xc)+E(xc)   XCENC  =       -83.42449391
  PAW double counting   =    100764.25427642  -100663.31618456
  entropy T*S    EENTRO =         0.00183506
  eigenvalues    EBANDS =       -36.37428205
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94105475 eV

  energy without entropy =      -13.94288981  energy(sigma->0) =      -13.94166644
  exchange ACFDT corr.  =        -0.00171416  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7285
    SETDIJ:  cpu time      1.2434: real time      1.2491
    TRIAL :  cpu time     64.6367: real time     65.2235
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.1741: real time     64.7393
    CHARGE:  cpu time      0.1282: real time      0.1295
    --------------------------------------------
      LOOP:  cpu time    130.9069: real time    132.0724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6135087E-06  (-0.8864661E-05)
 number of electron      15.0000000 magnetization      -0.2744047
 augmentation part        0.0014397 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.52416938
  -Hartree energ DENC   =      -757.88859146
  -exchange      EXHF   =        33.69853820
  -V(xc)+E(xc)   XCENC  =       -83.42448286
  PAW double counting   =    100763.65911922  -100662.72103259
  entropy T*S    EENTRO =         0.00183373
  eigenvalues    EBANDS =       -36.37197376
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94105537 eV

  energy without entropy =      -13.94288909  energy(sigma->0) =      -13.94166661
  exchange ACFDT corr.  =        -0.00171543  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.7933


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7865       2 -69.7042       3 -69.8332       4 -69.7222       5 -69.8136
 
 
 
 E-fermi :   3.2190     XC(G=0):  -5.0742     alpha+bet : -8.9779

 Fermi energy:         3.2189763400

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0520      1.00000
      2     -10.0730      1.00000
      3      -8.6389      1.00000
      4      -6.6290      1.00000
      5      -4.0507      1.00000
      6      -1.3702      1.00000
      7       2.0085      1.00000
      8       4.9139     -0.00000
      9       5.4367     -0.00000
     10       7.9927     -0.00000
     11       8.1409     -0.00000
     12      11.9763      0.00000
     13      12.3092      0.00000
     14      15.8879      0.00000
     15      15.8880      0.00000
     16      15.8885      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4410      1.00000
      2      -9.4604      1.00000
      3      -8.0229      1.00000
      4      -6.0058      1.00000
      5      -3.4121      1.00000
      6      -0.7463      1.00000
      7       2.6304      1.00013
      8       5.4412     -0.00000
      9       5.9466     -0.00000
     10       8.4517     -0.00000
     11       8.5922     -0.00000
     12      10.4854      0.00000
     13      11.0865      0.00000
     14      12.2683      0.00000
     15      12.4752      0.00000
     16      12.9293      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4410      1.00000
      2      -9.4604      1.00000
      3      -8.0229      1.00000
      4      -6.0058      1.00000
      5      -3.4121      1.00000
      6      -0.7463      1.00000
      7       2.6304      1.00013
      8       5.4412     -0.00000
      9       5.9466     -0.00000
     10       8.4517     -0.00000
     11       8.5922     -0.00000
     12      10.4854      0.00000
     13      11.0865      0.00000
     14      12.2683      0.00000
     15      12.4752      0.00000
     16      12.9293      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4410      1.00000
      2      -9.4604      1.00000
      3      -8.0229      1.00000
      4      -6.0058      1.00000
      5      -3.4121      1.00000
      6      -0.7463      1.00000
      7       2.6304      1.00013
      8       5.4412     -0.00000
      9       5.9466     -0.00000
     10       8.4517     -0.00000
     11       8.5922     -0.00000
     12      10.4854      0.00000
     13      11.0865      0.00000
     14      12.2683      0.00000
     15      12.4752      0.00000
     16      12.9293      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6072      1.00000
      2      -7.6209      1.00000
      3      -6.1742      1.00000
      4      -4.1407      1.00000
      5      -1.5284      1.00000
      6       1.0567      1.00000
      7       3.7973     -0.00017
      8       4.7135     -0.00000
      9       5.4373     -0.00000
     10       6.5459     -0.00000
     11       7.2088     -0.00000
     12       7.5275     -0.00000
     13       8.4097     -0.00000
     14       9.9618      0.00000
     15      10.2352      0.00000
     16      10.5848      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6072      1.00000
      2      -7.6209      1.00000
      3      -6.1742      1.00000
      4      -4.1407      1.00000
      5      -1.5284      1.00000
      6       1.0567      1.00000
      7       3.7973     -0.00017
      8       4.7135     -0.00000
      9       5.4373     -0.00000
     10       6.5459     -0.00000
     11       7.2088     -0.00000
     12       7.5275     -0.00000
     13       8.4097     -0.00000
     14       9.9618      0.00000
     15      10.2352      0.00000
     16      10.5848      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6072      1.00000
      2      -7.6209      1.00000
      3      -6.1742      1.00000
      4      -4.1407      1.00000
      5      -1.5284      1.00000
      6       1.0567      1.00000
      7       3.7973     -0.00017
      8       4.7135     -0.00000
      9       5.4373     -0.00000
     10       6.5459     -0.00000
     11       7.2088     -0.00000
     12       7.5275     -0.00000
     13       8.4097     -0.00000
     14       9.9618      0.00000
     15      10.2352      0.00000
     16      10.5848      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5400      1.00000
      2      -4.5467      1.00000
      3      -3.1010      1.00000
      4      -1.2655      1.00000
      5      -1.1420      1.00000
      6      -0.2907      1.00000
      7       1.0924      1.00000
      8       2.0940      1.00000
      9       3.4208     -0.02591
     10       4.2232     -0.00000
     11       5.8426     -0.00000
     12       7.2608     -0.00000
     13       8.0853     -0.00000
     14       9.6186      0.00000
     15      10.0247      0.00000
     16      10.5292      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5400      1.00000
      2      -4.5467      1.00000
      3      -3.1010      1.00000
      4      -1.2655      1.00000
      5      -1.1420      1.00000
      6      -0.2907      1.00000
      7       1.0924      1.00000
      8       2.0940      1.00000
      9       3.4208     -0.02591
     10       4.2232     -0.00000
     11       5.8426     -0.00000
     12       7.2608     -0.00000
     13       8.0853     -0.00000
     14       9.6187      0.00000
     15      10.0247      0.00000
     16      10.3243      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5400      1.00000
      2      -4.5467      1.00000
      3      -3.1010      1.00000
      4      -1.2655      1.00000
      5      -1.1420      1.00000
      6      -0.2907      1.00000
      7       1.0924      1.00000
      8       2.0940      1.00000
      9       3.4208     -0.02591
     10       4.2232     -0.00000
     11       5.8426     -0.00000
     12       7.2608     -0.00000
     13       8.0853     -0.00000
     14       9.6187      0.00000
     15      10.0248      0.00000
     16      10.2385      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2190      1.00000
      2      -8.2349      1.00000
      3      -6.7911      1.00000
      4      -4.7621      1.00000
      5      -2.1481      1.00000
      6       0.4786      1.00000
      7       3.7646     -0.00040
      8       6.2817     -0.00000
      9       6.8714     -0.00000
     10       7.7192     -0.00000
     11       7.8408     -0.00000
     12       8.4347     -0.00000
     13       8.6295     -0.00000
     14       9.4876      0.00000
     15       9.7533      0.00000
     16       9.8079      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2190      1.00000
      2      -8.2349      1.00000
      3      -6.7911      1.00000
      4      -4.7621      1.00000
      5      -2.1481      1.00000
      6       0.4786      1.00000
      7       3.7646     -0.00040
      8       6.2817     -0.00000
      9       6.8714     -0.00000
     10       7.7192     -0.00000
     11       7.8408     -0.00000
     12       8.4347     -0.00000
     13       8.6295     -0.00000
     14       9.4876      0.00000
     15       9.7533      0.00000
     16       9.8045      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2190      1.00000
      2      -8.2349      1.00000
      3      -6.7911      1.00000
      4      -4.7621      1.00000
      5      -2.1481      1.00000
      6       0.4786      1.00000
      7       3.7646     -0.00040
      8       6.2817     -0.00000
      9       6.8714     -0.00000
     10       7.7192     -0.00000
     11       7.8408     -0.00000
     12       8.4347     -0.00000
     13       8.6295     -0.00000
     14       9.4876      0.00000
     15       9.7533      0.00000
     16       9.8070      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7711      1.00000
      2      -5.7808      1.00000
      3      -4.3296      1.00000
      4      -2.2984      1.00000
      5       0.2305      1.00000
      6       1.6782      1.00000
      7       2.5482      1.00001
      8       3.4003     -0.01243
      9       4.3394     -0.00000
     10       5.5335     -0.00000
     11       6.0872     -0.00000
     12       6.4404     -0.00000
     13       7.0863     -0.00000
     14       8.1570     -0.00000
     15       8.6914      0.00000
     16       9.0500      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7711      1.00000
      2      -5.7808      1.00000
      3      -4.3296      1.00000
      4      -2.2984      1.00000
      5       0.2305      1.00000
      6       1.6782      1.00000
      7       2.5482      1.00001
      8       3.4003     -0.01243
      9       4.3394     -0.00000
     10       5.5335     -0.00000
     11       6.0872     -0.00000
     12       6.4404     -0.00000
     13       7.0863     -0.00000
     14       8.1569     -0.00000
     15       8.6919      0.00000
     16       9.0500      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7711      1.00000
      2      -5.7808      1.00000
      3      -4.3296      1.00000
      4      -2.2984      1.00000
      5       0.2305      1.00000
      6       1.6782      1.00000
      7       2.5482      1.00001
      8       3.4003     -0.01243
      9       4.3394     -0.00000
     10       5.5335     -0.00000
     11       6.0872     -0.00000
     12       6.4404     -0.00000
     13       7.0863     -0.00000
     14       8.1569     -0.00000
     15       8.6927      0.00000
     16       9.0500      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7711      1.00000
      2      -5.7808      1.00000
      3      -4.3296      1.00000
      4      -2.2984      1.00000
      5       0.2305      1.00000
      6       1.6782      1.00000
      7       2.5482      1.00001
      8       3.4003     -0.01243
      9       4.3394     -0.00000
     10       5.5335     -0.00000
     11       6.0872     -0.00000
     12       6.4404     -0.00000
     13       7.0863     -0.00000
     14       8.1569     -0.00000
     15       8.6915      0.00000
     16       9.0500      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7711      1.00000
      2      -5.7808      1.00000
      3      -4.3296      1.00000
      4      -2.2984      1.00000
      5       0.2305      1.00000
      6       1.6782      1.00000
      7       2.5482      1.00001
      8       3.4003     -0.01243
      9       4.3394     -0.00000
     10       5.5335     -0.00000
     11       6.0872     -0.00000
     12       6.4404     -0.00000
     13       7.0863     -0.00000
     14       8.1569     -0.00000
     15       8.6913      0.00000
     16       9.0500      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7711      1.00000
      2      -5.7808      1.00000
      3      -4.3296      1.00000
      4      -2.2984      1.00000
      5       0.2305      1.00000
      6       1.6782      1.00000
      7       2.5482      1.00001
      8       3.4003     -0.01243
      9       4.3394     -0.00000
     10       5.5335     -0.00000
     11       6.0872     -0.00000
     12       6.4404     -0.00000
     13       7.0863     -0.00000
     14       8.1570     -0.00000
     15       8.6918      0.00000
     16       9.0500      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1056      1.00000
      2      -3.0694      1.00000
      3      -2.1266      1.00000
      4      -2.0916      1.00000
      5      -0.9350      1.00000
      6      -0.4951      1.00000
      7       1.1307      1.00000
      8       1.9942      1.00000
      9       3.9463     -0.00000
     10       4.1189     -0.00000
     11       5.1963     -0.00000
     12       6.2178     -0.00000
     13       6.5180     -0.00000
     14       6.9711     -0.00000
     15       7.8150     -0.00000
     16       9.2514      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1056      1.00000
      2      -3.0694      1.00000
      3      -2.1266      1.00000
      4      -2.0916      1.00000
      5      -0.9350      1.00000
      6      -0.4951      1.00000
      7       1.1307      1.00000
      8       1.9942      1.00000
      9       3.9463     -0.00000
     10       4.1189     -0.00000
     11       5.1963     -0.00000
     12       6.2178     -0.00000
     13       6.5180     -0.00000
     14       6.9711     -0.00000
     15       7.8150     -0.00000
     16       9.2514      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1056      1.00000
      2      -3.0694      1.00000
      3      -2.1266      1.00000
      4      -2.0916      1.00000
      5      -0.9350      1.00000
      6      -0.4951      1.00000
      7       1.1307      1.00000
      8       1.9942      1.00000
      9       3.9463     -0.00000
     10       4.1189     -0.00000
     11       5.1963     -0.00000
     12       6.2178     -0.00000
     13       6.5180     -0.00000
     14       6.9711     -0.00000
     15       7.8150     -0.00000
     16       9.2514      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7050      1.00000
      2      -2.7239      1.00000
      3      -1.3032      1.00000
      4       0.4735      1.00000
      5       0.5672      1.00000
      6       0.5872      1.00000
      7       1.3402      1.00000
      8       1.5638      1.00000
      9       2.7611      1.00281
     10       2.8410      1.01124
     11       4.3156     -0.00000
     12       4.9748     -0.00000
     13       5.6778     -0.00000
     14       6.0090     -0.00000
     15       7.6911     -0.00000
     16       7.6994     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7050      1.00000
      2      -2.7239      1.00000
      3      -1.3032      1.00000
      4       0.4735      1.00000
      5       0.5672      1.00000
      6       0.5872      1.00000
      7       1.3402      1.00000
      8       1.5638      1.00000
      9       2.7611      1.00281
     10       2.8410      1.01124
     11       4.3156     -0.00000
     12       4.9748     -0.00000
     13       5.6778     -0.00000
     14       6.0090     -0.00000
     15       7.6911     -0.00000
     16       7.6994     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7050      1.00000
      2      -2.7239      1.00000
      3      -1.3032      1.00000
      4       0.4735      1.00000
      5       0.5672      1.00000
      6       0.5872      1.00000
      7       1.3402      1.00000
      8       1.5638      1.00000
      9       2.7611      1.00281
     10       2.8410      1.01124
     11       4.3156     -0.00000
     12       4.9748     -0.00000
     13       5.6778     -0.00000
     14       6.0090     -0.00000
     15       7.6911     -0.00000
     16       7.6994     -0.00000
 Fermi energy:         3.2189763400

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1411      1.00000
      2     -10.2051      1.00000
      3      -8.7369      1.00000
      4      -6.7476      1.00000
      5      -4.1632      1.00000
      6      -1.5827      1.00000
      7       1.9149      1.00000
      8       4.8434     -0.00000
      9       5.4105     -0.00000
     10       7.9503     -0.00000
     11       8.0887     -0.00000
     12      11.9210      0.00000
     13      12.2678      0.00000
     14      15.8264      0.00000
     15      15.8328      0.00000
     16      15.8391      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5310      1.00000
      2      -9.5946      1.00000
      3      -8.1226      1.00000
      4      -6.1278      1.00000
      5      -3.5288      1.00000
      6      -0.9695      1.00000
      7       2.5329      1.00001
      8       5.3668     -0.00000
      9       5.9206     -0.00000
     10       8.4055     -0.00000
     11       8.5454     -0.00000
     12      10.4114      0.00000
     13      10.9710      0.00000
     14      12.1980      0.00000
     15      12.4136      0.00000
     16      12.8773      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5310      1.00000
      2      -9.5946      1.00000
      3      -8.1226      1.00000
      4      -6.1278      1.00000
      5      -3.5288      1.00000
      6      -0.9695      1.00000
      7       2.5329      1.00001
      8       5.3668     -0.00000
      9       5.9206     -0.00000
     10       8.4055     -0.00000
     11       8.5454     -0.00000
     12      10.4114      0.00000
     13      10.9710      0.00000
     14      12.1980      0.00000
     15      12.4136      0.00000
     16      12.8773      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5310      1.00000
      2      -9.5946      1.00000
      3      -8.1226      1.00000
      4      -6.1278      1.00000
      5      -3.5288      1.00000
      6      -0.9695      1.00000
      7       2.5329      1.00001
      8       5.3668     -0.00000
      9       5.9206     -0.00000
     10       8.4055     -0.00000
     11       8.5454     -0.00000
     12      10.4114      0.00000
     13      10.9710      0.00000
     14      12.1980      0.00000
     15      12.4136      0.00000
     16      12.8773      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6998      1.00000
      2      -7.7621      1.00000
      3      -6.2777      1.00000
      4      -4.2697      1.00000
      5      -1.6477      1.00000
      6       0.8321      1.00000
      7       3.7125     -0.00135
      8       4.5425     -0.00000
      9       5.2914     -0.00000
     10       6.4579     -0.00000
     11       7.1232     -0.00000
     12       7.4896     -0.00000
     13       8.3043     -0.00000
     14       9.9165      0.00000
     15      10.1563      0.00000
     16      10.5284      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6998      1.00000
      2      -7.7621      1.00000
      3      -6.2777      1.00000
      4      -4.2697      1.00000
      5      -1.6477      1.00000
      6       0.8321      1.00000
      7       3.7125     -0.00135
      8       4.5425     -0.00000
      9       5.2914     -0.00000
     10       6.4579     -0.00000
     11       7.1232     -0.00000
     12       7.4896     -0.00000
     13       8.3043     -0.00000
     14       9.9165      0.00000
     15      10.1563      0.00000
     16      10.5284      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6998      1.00000
      2      -7.7621      1.00000
      3      -6.2777      1.00000
      4      -4.2697      1.00000
      5      -1.6477      1.00000
      6       0.8321      1.00000
      7       3.7125     -0.00135
      8       4.5425     -0.00000
      9       5.2914     -0.00000
     10       6.4579     -0.00000
     11       7.1232     -0.00000
     12       7.4896     -0.00000
     13       8.3043     -0.00000
     14       9.9165      0.00000
     15      10.1563      0.00000
     16      10.5284      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6378      1.00000
      2      -4.7013      1.00000
      3      -3.2071      1.00000
      4      -1.3680      1.00000
      5      -1.2617      1.00000
      6      -0.4389      1.00000
      7       1.0103      1.00000
      8       1.8982      1.00000
      9       3.2731      0.27996
     10       3.9834     -0.00000
     11       5.7288     -0.00000
     12       7.1629     -0.00000
     13       7.9175     -0.00000
     14       9.5499      0.00000
     15       9.9934      0.00000
     16      10.1083      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6378      1.00000
      2      -4.7013      1.00000
      3      -3.2071      1.00000
      4      -1.3680      1.00000
      5      -1.2617      1.00000
      6      -0.4389      1.00000
      7       1.0103      1.00000
      8       1.8982      1.00000
      9       3.2731      0.27996
     10       3.9834     -0.00000
     11       5.7288     -0.00000
     12       7.1629     -0.00000
     13       7.9175     -0.00000
     14       9.5499      0.00000
     15       9.9934      0.00000
     16      10.1083      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6378      1.00000
      2      -4.7013      1.00000
      3      -3.2071      1.00000
      4      -1.3680      1.00000
      5      -1.2617      1.00000
      6      -0.4389      1.00000
      7       1.0103      1.00000
      8       1.8982      1.00000
      9       3.2731      0.27996
     10       3.9834     -0.00000
     11       5.7288     -0.00000
     12       7.1629     -0.00000
     13       7.9175     -0.00000
     14       9.5499      0.00000
     15       9.9934      0.00000
     16      10.1215      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3106      1.00000
      2      -8.3735      1.00000
      3      -6.8935      1.00000
      4      -4.8894      1.00000
      5      -2.2696      1.00000
      6       0.2431      1.00000
      7       3.6616     -0.00380
      8       6.1889     -0.00000
      9       6.8513     -0.00000
     10       7.6441     -0.00000
     11       7.7698     -0.00000
     12       8.2896     -0.00000
     13       8.4858     -0.00000
     14       9.4168      0.00000
     15       9.6913      0.00000
     16       9.7394      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3106      1.00000
      2      -8.3735      1.00000
      3      -6.8935      1.00000
      4      -4.8894      1.00000
      5      -2.2696      1.00000
      6       0.2431      1.00000
      7       3.6616     -0.00380
      8       6.1889     -0.00000
      9       6.8513     -0.00000
     10       7.6441     -0.00000
     11       7.7698     -0.00000
     12       8.2896     -0.00000
     13       8.4858     -0.00000
     14       9.4168      0.00000
     15       9.6913      0.00000
     16       9.7397      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3106      1.00000
      2      -8.3735      1.00000
      3      -6.8935      1.00000
      4      -4.8894      1.00000
      5      -2.2696      1.00000
      6       0.2431      1.00000
      7       3.6616     -0.00380
      8       6.1889     -0.00000
      9       6.8513     -0.00000
     10       7.6441     -0.00000
     11       7.7698     -0.00000
     12       8.2896     -0.00000
     13       8.4858     -0.00000
     14       9.4168      0.00000
     15       9.6913      0.00000
     16       9.7450      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8658      1.00000
      2      -5.9279      1.00000
      3      -4.4340      1.00000
      4      -2.4267      1.00000
      5       0.1279      1.00000
      6       1.5958      1.00000
      7       2.4201      1.00000
      8       3.0771      0.96337
      9       4.2325     -0.00000
     10       5.4466     -0.00000
     11       5.9617     -0.00000
     12       6.3055     -0.00000
     13       6.9709     -0.00000
     14       8.0850     -0.00000
     15       8.5768     -0.00000
     16       9.0148      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8658      1.00000
      2      -5.9279      1.00000
      3      -4.4340      1.00000
      4      -2.4267      1.00000
      5       0.1279      1.00000
      6       1.5958      1.00000
      7       2.4201      1.00000
      8       3.0771      0.96337
      9       4.2325     -0.00000
     10       5.4466     -0.00000
     11       5.9617     -0.00000
     12       6.3055     -0.00000
     13       6.9709     -0.00000
     14       8.0850     -0.00000
     15       8.5779     -0.00000
     16       9.0148      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8658      1.00000
      2      -5.9279      1.00000
      3      -4.4340      1.00000
      4      -2.4267      1.00000
      5       0.1279      1.00000
      6       1.5958      1.00000
      7       2.4201      1.00000
      8       3.0771      0.96337
      9       4.2325     -0.00000
     10       5.4466     -0.00000
     11       5.9617     -0.00000
     12       6.3055     -0.00000
     13       6.9709     -0.00000
     14       8.0850     -0.00000
     15       8.5774     -0.00000
     16       9.0148      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8658      1.00000
      2      -5.9279      1.00000
      3      -4.4340      1.00000
      4      -2.4267      1.00000
      5       0.1279      1.00000
      6       1.5958      1.00000
      7       2.4201      1.00000
      8       3.0771      0.96337
      9       4.2325     -0.00000
     10       5.4466     -0.00000
     11       5.9617     -0.00000
     12       6.3055     -0.00000
     13       6.9709     -0.00000
     14       8.0850     -0.00000
     15       8.5783     -0.00000
     16       9.0148      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8658      1.00000
      2      -5.9279      1.00000
      3      -4.4340      1.00000
      4      -2.4267      1.00000
      5       0.1279      1.00000
      6       1.5958      1.00000
      7       2.4201      1.00000
      8       3.0771      0.96337
      9       4.2325     -0.00000
     10       5.4466     -0.00000
     11       5.9617     -0.00000
     12       6.3055     -0.00000
     13       6.9709     -0.00000
     14       8.0850     -0.00000
     15       8.5767     -0.00000
     16       9.0149      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8658      1.00000
      2      -5.9279      1.00000
      3      -4.4340      1.00000
      4      -2.4267      1.00000
      5       0.1279      1.00000
      6       1.5958      1.00000
      7       2.4201      1.00000
      8       3.0771      0.96337
      9       4.2325     -0.00000
     10       5.4466     -0.00000
     11       5.9617     -0.00000
     12       6.3055     -0.00000
     13       6.9709     -0.00000
     14       8.0850     -0.00000
     15       8.5769     -0.00000
     16       9.0149      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2087      1.00000
      2      -3.1611      1.00000
      3      -2.2769      1.00000
      4      -2.2580      1.00000
      5      -1.0359      1.00000
      6      -0.5953      1.00000
      7       1.0596      1.00000
      8       1.7930      1.00000
      9       3.8340     -0.00006
     10       4.0122     -0.00000
     11       5.1075     -0.00000
     12       6.0800     -0.00000
     13       6.2947     -0.00000
     14       6.7451     -0.00000
     15       7.7312     -0.00000
     16       9.1504      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2087      1.00000
      2      -3.1611      1.00000
      3      -2.2769      1.00000
      4      -2.2580      1.00000
      5      -1.0359      1.00000
      6      -0.5953      1.00000
      7       1.0596      1.00000
      8       1.7930      1.00000
      9       3.8340     -0.00006
     10       4.0122     -0.00000
     11       5.1075     -0.00000
     12       6.0800     -0.00000
     13       6.2947     -0.00000
     14       6.7451     -0.00000
     15       7.7312     -0.00000
     16       9.1497      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2087      1.00000
      2      -3.1611      1.00000
      3      -2.2769      1.00000
      4      -2.2580      1.00000
      5      -1.0359      1.00000
      6      -0.5953      1.00000
      7       1.0596      1.00000
      8       1.7930      1.00000
      9       3.8340     -0.00006
     10       4.0122     -0.00000
     11       5.1075     -0.00000
     12       6.0800     -0.00000
     13       6.2947     -0.00000
     14       6.7451     -0.00000
     15       7.7312     -0.00000
     16       9.1501      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.8000      1.00000
      2      -2.8737      1.00000
      3      -1.4043      1.00000
      4       0.3688      1.00000
      5       0.4810      1.00000
      6       0.4912      1.00000
      7       1.2295      1.00000
      8       1.4238      1.00000
      9       2.6804      1.00047
     10       2.7407      1.00186
     11       4.1344     -0.00000
     12       4.8631     -0.00000
     13       5.5267     -0.00000
     14       5.7802     -0.00000
     15       7.5697     -0.00000
     16       7.5940     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8000      1.00000
      2      -2.8737      1.00000
      3      -1.4043      1.00000
      4       0.3688      1.00000
      5       0.4810      1.00000
      6       0.4912      1.00000
      7       1.2295      1.00000
      8       1.4238      1.00000
      9       2.6804      1.00047
     10       2.7407      1.00186
     11       4.1344     -0.00000
     12       4.8631     -0.00000
     13       5.5267     -0.00000
     14       5.7802     -0.00000
     15       7.5697     -0.00000
     16       7.5940     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.8000      1.00000
      2      -2.8737      1.00000
      3      -1.4043      1.00000
      4       0.3688      1.00000
      5       0.4810      1.00000
      6       0.4912      1.00000
      7       1.2295      1.00000
      8       1.4238      1.00000
      9       2.6804      1.00047
     10       2.7407      1.00186
     11       4.1344     -0.00000
     12       4.8631     -0.00000
     13       5.5267     -0.00000
     14       5.7802     -0.00000
     15       7.5697     -0.00000
     16       7.5940     -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
  8.063  13.763  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.763  23.488  -0.000  -0.004  -0.000  -0.000  -0.014  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.758  -0.000   0.000
 -0.008  -0.014  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.003   0.000   0.000  -0.010   0.000
 13.766  23.492   0.000  -0.006   0.000   0.000  -0.017   0.000
  0.000   0.000   1.881  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.006  -0.000   1.881  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.763  -0.000   0.000
 -0.010  -0.017  -0.000   5.471  -0.000  -0.000  15.770  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.330 -61.609  -0.000   0.240   0.000  -0.000  -0.077  -0.000
-61.609  32.912   0.000  -0.137  -0.000   0.000   0.042   0.000
 -0.000   0.000   2.143   0.000  -0.000  -0.332  -0.000   0.000
  0.240  -0.137   0.000   1.744   0.000  -0.000  -0.268  -0.000
  0.000  -0.000  -0.000   0.000   2.143   0.000  -0.000  -0.332
 -0.000   0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.077   0.042  -0.000  -0.268  -0.000   0.000   0.041   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
 -2.248   1.188   0.000   0.451  -0.000  -0.000  -0.064   0.000
  1.188  -0.627  -0.000  -0.239   0.000   0.000   0.034  -0.000
  0.000  -0.000  -0.012  -0.000  -0.000   0.002   0.000   0.000
  0.451  -0.239  -0.000  -0.053  -0.000   0.000   0.008   0.000
 -0.000   0.000  -0.000  -0.000  -0.012   0.000   0.000   0.002
 -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000
 -0.064   0.034   0.000   0.008   0.000  -0.000  -0.001  -0.000
  0.000  -0.000   0.000   0.000   0.002  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0019
    FORHF :  cpu time     44.6415: real time     44.9778
    FORNL :  cpu time      0.3909: real time      0.3967
    FORCOR:  cpu time      1.9529: real time      1.9646
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.230E-07 -.443E-06 0.190E+03   0.504E-13 0.401E-13 -.189E+03   0.332E-06 0.531E-06 -.189E+01
   -.524E-06 0.179E-05 0.941E+02   -.109E-14 -.322E-14 -.947E+02   -.765E-07 -.213E-05 0.596E+00
   -.138E-05 0.485E-05 -.659E-01   -.165E-12 -.978E-13 0.624E-01   0.172E-05 -.512E-05 0.124E-01
   -.644E-05 0.927E-06 -.942E+02   0.163E-12 0.943E-13 0.948E+02   0.115E-04 0.177E-06 -.567E+00
   -.179E-05 -.644E-06 -.190E+03   -.571E-13 -.303E-13 0.189E+03   0.215E-05 0.108E-05 0.187E+01
 -----------------------------------------------------------------------------------------------
   -.120E-04 0.623E-05 -.951E-02   -.971E-14 0.313E-14 0.000E+00   0.156E-04 -.546E-05 0.224E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000000     -0.018088
      0.00000      0.00000      2.27196        -0.000001     -0.000000      0.002417
      1.42873      0.82488      4.54722        -0.000001     -0.000001      0.006007
      2.85746      1.64976      6.82333         0.000004      0.000001      0.007586
      0.00000      0.00000      9.09902        -0.000001      0.000000      0.002079
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000001      0.014648


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94105537 eV

  energy  without entropy=      -13.94288909  energy(sigma->0) =      -13.94166661
 
 d Force =-0.1172404E-04[-0.173E-04,-0.618E-05]  d Energy =-0.1037656E-04-0.135E-05
 d Force =-0.2388416E+00[-0.239E+00,-0.239E+00]  d Ewald  =-0.2388416E+00 0.812E-10


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


    POTLOK:  cpu time      1.9679: real time      1.9802


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.501E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0034
 eigenvalue spectrum of G is  2.0034


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


    WAVPRE:  cpu time      0.0061: real time      0.0540
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0328: real time      0.0329
    POTLOK:  cpu time      1.9648: real time      1.9778
    EDDIAG:  cpu time     64.2244: real time     64.7926
    CHARGE:  cpu time      0.1290: real time      0.1303
 writing wavefunctions
     LOOP+:  cpu time    578.9475: real time    584.3911


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


    POTLOK:  cpu time      0.7259: real time      0.7324
    SETDIJ:  cpu time      1.2451: real time      1.2505
    TRIAL :  cpu time     64.3562: real time     64.9407
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1290: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     66.4614: real time     67.0598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1663255E-05  (-0.7927970E-05)
 number of electron      15.0000000 magnetization      -0.2743934
 augmentation part        0.0014367 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.34553526
  -Hartree energ DENC   =      -757.74483048
  -exchange      EXHF   =        33.69816203
  -V(xc)+E(xc)   XCENC  =       -83.42459375
  PAW double counting   =    100759.18685236  -100658.24871330
  entropy T*S    EENTRO =         0.00183987
  eigenvalues    EBANDS =       -36.33669142
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94105642 eV

  energy without entropy =      -13.94289629  energy(sigma->0) =      -13.94166971
  exchange ACFDT corr.  =        -0.00171115  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7292
    SETDIJ:  cpu time      1.2472: real time      1.2527
    TRIAL :  cpu time     64.2703: real time     64.8547
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.0138: real time     64.5818
    CHARGE:  cpu time      0.1281: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time    130.3844: real time    131.5505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6179514E-05  (-0.6875012E-05)
 number of electron      15.0000000 magnetization      -0.2743882
 augmentation part        0.0014368 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.34553526
  -Hartree energ DENC   =      -757.71724705
  -exchange      EXHF   =        33.69786905
  -V(xc)+E(xc)   XCENC  =       -83.42464364
  PAW double counting   =    100758.84362751  -100657.90548276
  entropy T*S    EENTRO =         0.00184092
  eigenvalues    EBANDS =       -36.36408264
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106259 eV

  energy without entropy =      -13.94290351  energy(sigma->0) =      -13.94167623
  exchange ACFDT corr.  =        -0.00171014  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1562


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7962       2 -69.7119       3 -69.8348       4 -69.7144       5 -69.8008
 
 
 
 E-fermi :   3.2195     XC(G=0):  -5.0743     alpha+bet : -8.9779

 Fermi energy:         3.2194595947

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0511      1.00000
      2     -10.0725      1.00000
      3      -8.6384      1.00000
      4      -6.6282      1.00000
      5      -4.0509      1.00000
      6      -1.3700      1.00000
      7       2.0079      1.00000
      8       4.9136     -0.00000
      9       5.4361     -0.00000
     10       7.9924     -0.00000
     11       8.1406     -0.00000
     12      11.9763      0.00000
     13      12.3088      0.00000
     14      15.8886      0.00000
     15      15.8888      0.00000
     16      15.8895      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4402      1.00000
      2      -9.4598      1.00000
      3      -8.0224      1.00000
      4      -6.0050      1.00000
      5      -3.4123      1.00000
      6      -0.7461      1.00000
      7       2.6298      1.00012
      8       5.4409     -0.00000
      9       5.9461     -0.00000
     10       8.4514     -0.00000
     11       8.5919     -0.00000
     12      10.4860      0.00000
     13      11.0870      0.00000
     14      12.2688      0.00000
     15      12.4752      0.00000
     16      12.9290      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4402      1.00000
      2      -9.4598      1.00000
      3      -8.0224      1.00000
      4      -6.0050      1.00000
      5      -3.4123      1.00000
      6      -0.7461      1.00000
      7       2.6298      1.00012
      8       5.4409     -0.00000
      9       5.9461     -0.00000
     10       8.4514     -0.00000
     11       8.5919     -0.00000
     12      10.4860      0.00000
     13      11.0870      0.00000
     14      12.2688      0.00000
     15      12.4752      0.00000
     16      12.9290      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4402      1.00000
      2      -9.4598      1.00000
      3      -8.0224      1.00000
      4      -6.0050      1.00000
      5      -3.4123      1.00000
      6      -0.7461      1.00000
      7       2.6298      1.00012
      8       5.4409     -0.00000
      9       5.9461     -0.00000
     10       8.4514     -0.00000
     11       8.5919     -0.00000
     12      10.4860      0.00000
     13      11.0870      0.00000
     14      12.2688      0.00000
     15      12.4752      0.00000
     16      12.9290      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6063      1.00000
      2      -7.6203      1.00000
      3      -6.1738      1.00000
      4      -4.1399      1.00000
      5      -1.5285      1.00000
      6       1.0568      1.00000
      7       3.7977     -0.00017
      8       4.7137     -0.00000
      9       5.4376     -0.00000
     10       6.5462     -0.00000
     11       7.2087     -0.00000
     12       7.5269     -0.00000
     13       8.4106     -0.00000
     14       9.9615      0.00000
     15      10.2349      0.00000
     16      10.5848      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6063      1.00000
      2      -7.6203      1.00000
      3      -6.1738      1.00000
      4      -4.1399      1.00000
      5      -1.5285      1.00000
      6       1.0568      1.00000
      7       3.7977     -0.00017
      8       4.7137     -0.00000
      9       5.4376     -0.00000
     10       6.5462     -0.00000
     11       7.2087     -0.00000
     12       7.5269     -0.00000
     13       8.4106     -0.00000
     14       9.9615      0.00000
     15      10.2349      0.00000
     16      10.5848      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6063      1.00000
      2      -7.6203      1.00000
      3      -6.1738      1.00000
      4      -4.1399      1.00000
      5      -1.5285      1.00000
      6       1.0568      1.00000
      7       3.7977     -0.00017
      8       4.7137     -0.00000
      9       5.4376     -0.00000
     10       6.5462     -0.00000
     11       7.2087     -0.00000
     12       7.5269     -0.00000
     13       8.4106     -0.00000
     14       9.9615      0.00000
     15      10.2349      0.00000
     16      10.5848      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5392      1.00000
      2      -4.5461      1.00000
      3      -3.1005      1.00000
      4      -1.2646      1.00000
      5      -1.1411      1.00000
      6      -0.2902      1.00000
      7       1.0928      1.00000
      8       2.0940      1.00000
      9       3.4216     -0.02610
     10       4.2233     -0.00000
     11       5.8425     -0.00000
     12       7.2603     -0.00000
     13       8.0854     -0.00000
     14       9.6184      0.00000
     15      10.0242      0.00000
     16      10.5280      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5392      1.00000
      2      -4.5461      1.00000
      3      -3.1005      1.00000
      4      -1.2646      1.00000
      5      -1.1411      1.00000
      6      -0.2902      1.00000
      7       1.0928      1.00000
      8       2.0940      1.00000
      9       3.4216     -0.02610
     10       4.2233     -0.00000
     11       5.8425     -0.00000
     12       7.2603     -0.00000
     13       8.0854     -0.00000
     14       9.6185      0.00000
     15      10.0242      0.00000
     16      10.3212      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5392      1.00000
      2      -4.5461      1.00000
      3      -3.1005      1.00000
      4      -1.2646      1.00000
      5      -1.1411      1.00000
      6      -0.2902      1.00000
      7       1.0928      1.00000
      8       2.0940      1.00000
      9       3.4216     -0.02610
     10       4.2233     -0.00000
     11       5.8425     -0.00000
     12       7.2603     -0.00000
     13       8.0854     -0.00000
     14       9.6185      0.00000
     15      10.0242      0.00000
     16      10.2372      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2182      1.00000
      2      -8.2343      1.00000
      3      -6.7906      1.00000
      4      -4.7613      1.00000
      5      -2.1483      1.00000
      6       0.4788      1.00000
      7       3.7641     -0.00040
      8       6.2816     -0.00000
      9       6.8711     -0.00000
     10       7.7197     -0.00000
     11       7.8413     -0.00000
     12       8.4352     -0.00000
     13       8.6298     -0.00000
     14       9.4878      0.00000
     15       9.7534      0.00000
     16       9.8076      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2182      1.00000
      2      -8.2343      1.00000
      3      -6.7906      1.00000
      4      -4.7613      1.00000
      5      -2.1483      1.00000
      6       0.4788      1.00000
      7       3.7641     -0.00040
      8       6.2816     -0.00000
      9       6.8711     -0.00000
     10       7.7197     -0.00000
     11       7.8413     -0.00000
     12       8.4352     -0.00000
     13       8.6298     -0.00000
     14       9.4878      0.00000
     15       9.7534      0.00000
     16       9.8043      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2182      1.00000
      2      -8.2343      1.00000
      3      -6.7906      1.00000
      4      -4.7613      1.00000
      5      -2.1483      1.00000
      6       0.4788      1.00000
      7       3.7641     -0.00040
      8       6.2816     -0.00000
      9       6.8711     -0.00000
     10       7.7197     -0.00000
     11       7.8413     -0.00000
     12       8.4352     -0.00000
     13       8.6298     -0.00000
     14       9.4878      0.00000
     15       9.7534      0.00000
     16       9.8067      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7703      1.00000
      2      -5.7802      1.00000
      3      -4.3292      1.00000
      4      -2.2975      1.00000
      5       0.2304      1.00000
      6       1.6789      1.00000
      7       2.5487      1.00001
      8       3.4006     -0.01228
      9       4.3398     -0.00000
     10       5.5338     -0.00000
     11       6.0880     -0.00000
     12       6.4406     -0.00000
     13       7.0864     -0.00000
     14       8.1572     -0.00000
     15       8.6914      0.00000
     16       9.0494      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7703      1.00000
      2      -5.7802      1.00000
      3      -4.3292      1.00000
      4      -2.2975      1.00000
      5       0.2304      1.00000
      6       1.6789      1.00000
      7       2.5487      1.00001
      8       3.4006     -0.01228
      9       4.3398     -0.00000
     10       5.5338     -0.00000
     11       6.0880     -0.00000
     12       6.4406     -0.00000
     13       7.0864     -0.00000
     14       8.1572     -0.00000
     15       8.6918      0.00000
     16       9.0494      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7703      1.00000
      2      -5.7802      1.00000
      3      -4.3292      1.00000
      4      -2.2975      1.00000
      5       0.2304      1.00000
      6       1.6789      1.00000
      7       2.5487      1.00001
      8       3.4006     -0.01228
      9       4.3398     -0.00000
     10       5.5338     -0.00000
     11       6.0880     -0.00000
     12       6.4406     -0.00000
     13       7.0864     -0.00000
     14       8.1572     -0.00000
     15       8.6925      0.00000
     16       9.0494      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7703      1.00000
      2      -5.7802      1.00000
      3      -4.3292      1.00000
      4      -2.2975      1.00000
      5       0.2304      1.00000
      6       1.6789      1.00000
      7       2.5487      1.00001
      8       3.4006     -0.01228
      9       4.3398     -0.00000
     10       5.5338     -0.00000
     11       6.0880     -0.00000
     12       6.4406     -0.00000
     13       7.0864     -0.00000
     14       8.1572     -0.00000
     15       8.6914      0.00000
     16       9.0494      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7703      1.00000
      2      -5.7802      1.00000
      3      -4.3292      1.00000
      4      -2.2975      1.00000
      5       0.2304      1.00000
      6       1.6789      1.00000
      7       2.5487      1.00001
      8       3.4006     -0.01228
      9       4.3398     -0.00000
     10       5.5338     -0.00000
     11       6.0880     -0.00000
     12       6.4406     -0.00000
     13       7.0864     -0.00000
     14       8.1572     -0.00000
     15       8.6913      0.00000
     16       9.0494      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7703      1.00000
      2      -5.7802      1.00000
      3      -4.3292      1.00000
      4      -2.2975      1.00000
      5       0.2304      1.00000
      6       1.6789      1.00000
      7       2.5487      1.00001
      8       3.4006     -0.01228
      9       4.3398     -0.00000
     10       5.5338     -0.00000
     11       6.0880     -0.00000
     12       6.4406     -0.00000
     13       7.0864     -0.00000
     14       8.1572     -0.00000
     15       8.6917      0.00000
     16       9.0494      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1048      1.00000
      2      -3.0685      1.00000
      3      -2.1261      1.00000
      4      -2.0910      1.00000
      5      -0.9346      1.00000
      6      -0.4946      1.00000
      7       1.1316      1.00000
      8       1.9950      1.00000
      9       3.9463     -0.00000
     10       4.1187     -0.00000
     11       5.1969     -0.00000
     12       6.2183     -0.00000
     13       6.5183     -0.00000
     14       6.9712     -0.00000
     15       7.8154     -0.00000
     16       9.2505      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1048      1.00000
      2      -3.0685      1.00000
      3      -2.1261      1.00000
      4      -2.0910      1.00000
      5      -0.9346      1.00000
      6      -0.4946      1.00000
      7       1.1316      1.00000
      8       1.9950      1.00000
      9       3.9463     -0.00000
     10       4.1187     -0.00000
     11       5.1969     -0.00000
     12       6.2183     -0.00000
     13       6.5183     -0.00000
     14       6.9712     -0.00000
     15       7.8154     -0.00000
     16       9.2505      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1048      1.00000
      2      -3.0685      1.00000
      3      -2.1261      1.00000
      4      -2.0910      1.00000
      5      -0.9346      1.00000
      6      -0.4946      1.00000
      7       1.1316      1.00000
      8       1.9950      1.00000
      9       3.9463     -0.00000
     10       4.1187     -0.00000
     11       5.1969     -0.00000
     12       6.2183     -0.00000
     13       6.5183     -0.00000
     14       6.9712     -0.00000
     15       7.8154     -0.00000
     16       9.2505      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7042      1.00000
      2      -2.7234      1.00000
      3      -1.3027      1.00000
      4       0.4743      1.00000
      5       0.5683      1.00000
      6       0.5879      1.00000
      7       1.3406      1.00000
      8       1.5644      1.00000
      9       2.7615      1.00279
     10       2.8417      1.01122
     11       4.3156     -0.00000
     12       4.9756     -0.00000
     13       5.6786     -0.00000
     14       6.0092     -0.00000
     15       7.6912     -0.00000
     16       7.6991     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7042      1.00000
      2      -2.7234      1.00000
      3      -1.3027      1.00000
      4       0.4743      1.00000
      5       0.5683      1.00000
      6       0.5879      1.00000
      7       1.3406      1.00000
      8       1.5644      1.00000
      9       2.7615      1.00279
     10       2.8417      1.01122
     11       4.3156     -0.00000
     12       4.9756     -0.00000
     13       5.6786     -0.00000
     14       6.0092     -0.00000
     15       7.6912     -0.00000
     16       7.6991     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7042      1.00000
      2      -2.7234      1.00000
      3      -1.3027      1.00000
      4       0.4743      1.00000
      5       0.5683      1.00000
      6       0.5879      1.00000
      7       1.3406      1.00000
      8       1.5644      1.00000
      9       2.7615      1.00279
     10       2.8417      1.01122
     11       4.3156     -0.00000
     12       4.9756     -0.00000
     13       5.6786     -0.00000
     14       6.0092     -0.00000
     15       7.6912     -0.00000
     16       7.6991     -0.00000
 Fermi energy:         3.2194595947

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1402      1.00000
      2     -10.2045      1.00000
      3      -8.7365      1.00000
      4      -6.7467      1.00000
      5      -4.1633      1.00000
      6      -1.5825      1.00000
      7       1.9143      1.00000
      8       4.8431     -0.00000
      9       5.4099     -0.00000
     10       7.9500     -0.00000
     11       8.0884     -0.00000
     12      11.9209      0.00000
     13      12.2675      0.00000
     14      15.8274      0.00000
     15      15.8341      0.00000
     16      15.8400      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5301      1.00000
      2      -9.5940      1.00000
      3      -8.1221      1.00000
      4      -6.1269      1.00000
      5      -3.5290      1.00000
      6      -0.9693      1.00000
      7       2.5323      1.00001
      8       5.3665     -0.00000
      9       5.9200     -0.00000
     10       8.4052     -0.00000
     11       8.5451     -0.00000
     12      10.4120      0.00000
     13      10.9715      0.00000
     14      12.1985      0.00000
     15      12.4135      0.00000
     16      12.8770      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5301      1.00000
      2      -9.5940      1.00000
      3      -8.1221      1.00000
      4      -6.1269      1.00000
      5      -3.5290      1.00000
      6      -0.9693      1.00000
      7       2.5323      1.00001
      8       5.3665     -0.00000
      9       5.9200     -0.00000
     10       8.4052     -0.00000
     11       8.5451     -0.00000
     12      10.4120      0.00000
     13      10.9715      0.00000
     14      12.1985      0.00000
     15      12.4135      0.00000
     16      12.8770      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5301      1.00000
      2      -9.5940      1.00000
      3      -8.1221      1.00000
      4      -6.1269      1.00000
      5      -3.5290      1.00000
      6      -0.9693      1.00000
      7       2.5323      1.00001
      8       5.3665     -0.00000
      9       5.9200     -0.00000
     10       8.4052     -0.00000
     11       8.5451     -0.00000
     12      10.4120      0.00000
     13      10.9715      0.00000
     14      12.1985      0.00000
     15      12.4135      0.00000
     16      12.8770      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6989      1.00000
      2      -7.7615      1.00000
      3      -6.2772      1.00000
      4      -4.2688      1.00000
      5      -1.6478      1.00000
      6       0.8324      1.00000
      7       3.7129     -0.00133
      8       4.5427     -0.00000
      9       5.2916     -0.00000
     10       6.4582     -0.00000
     11       7.1231     -0.00000
     12       7.4890     -0.00000
     13       8.3052     -0.00000
     14       9.9162      0.00000
     15      10.1560      0.00000
     16      10.5284      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6989      1.00000
      2      -7.7615      1.00000
      3      -6.2772      1.00000
      4      -4.2688      1.00000
      5      -1.6478      1.00000
      6       0.8324      1.00000
      7       3.7129     -0.00133
      8       4.5427     -0.00000
      9       5.2916     -0.00000
     10       6.4582     -0.00000
     11       7.1231     -0.00000
     12       7.4890     -0.00000
     13       8.3052     -0.00000
     14       9.9162      0.00000
     15      10.1560      0.00000
     16      10.5284      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6989      1.00000
      2      -7.7615      1.00000
      3      -6.2772      1.00000
      4      -4.2688      1.00000
      5      -1.6478      1.00000
      6       0.8324      1.00000
      7       3.7129     -0.00133
      8       4.5427     -0.00000
      9       5.2916     -0.00000
     10       6.4582     -0.00000
     11       7.1231     -0.00000
     12       7.4890     -0.00000
     13       8.3052     -0.00000
     14       9.9162      0.00000
     15      10.1560      0.00000
     16      10.5284      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6369      1.00000
      2      -4.7007      1.00000
      3      -3.2066      1.00000
      4      -1.3671      1.00000
      5      -1.2608      1.00000
      6      -0.4384      1.00000
      7       1.0107      1.00000
      8       1.8982      1.00000
      9       3.2740      0.27950
     10       3.9836     -0.00000
     11       5.7287     -0.00000
     12       7.1624     -0.00000
     13       7.9177     -0.00000
     14       9.5497      0.00000
     15       9.9928      0.00000
     16      10.1091      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6369      1.00000
      2      -4.7007      1.00000
      3      -3.2066      1.00000
      4      -1.3671      1.00000
      5      -1.2608      1.00000
      6      -0.4384      1.00000
      7       1.0107      1.00000
      8       1.8982      1.00000
      9       3.2740      0.27950
     10       3.9836     -0.00000
     11       5.7287     -0.00000
     12       7.1624     -0.00000
     13       7.9177     -0.00000
     14       9.5497      0.00000
     15       9.9928      0.00000
     16      10.1091      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6369      1.00000
      2      -4.7007      1.00000
      3      -3.2066      1.00000
      4      -1.3671      1.00000
      5      -1.2608      1.00000
      6      -0.4384      1.00000
      7       1.0107      1.00000
      8       1.8982      1.00000
      9       3.2740      0.27950
     10       3.9836     -0.00000
     11       5.7287     -0.00000
     12       7.1624     -0.00000
     13       7.9177     -0.00000
     14       9.5497      0.00000
     15       9.9928      0.00000
     16      10.1219      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3097      1.00000
      2      -8.3729      1.00000
      3      -6.8930      1.00000
      4      -4.8885      1.00000
      5      -2.2697      1.00000
      6       0.2433      1.00000
      7       3.6611     -0.00384
      8       6.1888     -0.00000
      9       6.8509     -0.00000
     10       7.6446     -0.00000
     11       7.7704     -0.00000
     12       8.2901     -0.00000
     13       8.4861     -0.00000
     14       9.4171      0.00000
     15       9.6913      0.00000
     16       9.7392      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3097      1.00000
      2      -8.3729      1.00000
      3      -6.8930      1.00000
      4      -4.8885      1.00000
      5      -2.2697      1.00000
      6       0.2433      1.00000
      7       3.6611     -0.00384
      8       6.1888     -0.00000
      9       6.8509     -0.00000
     10       7.6446     -0.00000
     11       7.7704     -0.00000
     12       8.2901     -0.00000
     13       8.4861     -0.00000
     14       9.4171      0.00000
     15       9.6913      0.00000
     16       9.7395      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3097      1.00000
      2      -8.3729      1.00000
      3      -6.8930      1.00000
      4      -4.8885      1.00000
      5      -2.2697      1.00000
      6       0.2433      1.00000
      7       3.6611     -0.00384
      8       6.1888     -0.00000
      9       6.8509     -0.00000
     10       7.6446     -0.00000
     11       7.7704     -0.00000
     12       8.2901     -0.00000
     13       8.4861     -0.00000
     14       9.4171      0.00000
     15       9.6913      0.00000
     16       9.7446      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8649      1.00000
      2      -5.9273      1.00000
      3      -4.4335      1.00000
      4      -2.4258      1.00000
      5       0.1278      1.00000
      6       1.5966      1.00000
      7       2.4205      1.00000
      8       3.0775      0.96358
      9       4.2329     -0.00000
     10       5.4470     -0.00000
     11       5.9626     -0.00000
     12       6.3057     -0.00000
     13       6.9710     -0.00000
     14       8.0853     -0.00000
     15       8.5768     -0.00000
     16       9.0142      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8649      1.00000
      2      -5.9273      1.00000
      3      -4.4335      1.00000
      4      -2.4258      1.00000
      5       0.1278      1.00000
      6       1.5966      1.00000
      7       2.4205      1.00000
      8       3.0775      0.96358
      9       4.2329     -0.00000
     10       5.4470     -0.00000
     11       5.9626     -0.00000
     12       6.3057     -0.00000
     13       6.9710     -0.00000
     14       8.0853     -0.00000
     15       8.5778     -0.00000
     16       9.0143      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8649      1.00000
      2      -5.9273      1.00000
      3      -4.4335      1.00000
      4      -2.4258      1.00000
      5       0.1278      1.00000
      6       1.5966      1.00000
      7       2.4205      1.00000
      8       3.0775      0.96358
      9       4.2329     -0.00000
     10       5.4470     -0.00000
     11       5.9626     -0.00000
     12       6.3057     -0.00000
     13       6.9710     -0.00000
     14       8.0853     -0.00000
     15       8.5774     -0.00000
     16       9.0143      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8649      1.00000
      2      -5.9273      1.00000
      3      -4.4335      1.00000
      4      -2.4258      1.00000
      5       0.1278      1.00000
      6       1.5966      1.00000
      7       2.4205      1.00000
      8       3.0775      0.96358
      9       4.2329     -0.00000
     10       5.4470     -0.00000
     11       5.9626     -0.00000
     12       6.3057     -0.00000
     13       6.9710     -0.00000
     14       8.0853     -0.00000
     15       8.5782     -0.00000
     16       9.0143      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8649      1.00000
      2      -5.9273      1.00000
      3      -4.4335      1.00000
      4      -2.4258      1.00000
      5       0.1278      1.00000
      6       1.5966      1.00000
      7       2.4205      1.00000
      8       3.0775      0.96358
      9       4.2329     -0.00000
     10       5.4470     -0.00000
     11       5.9626     -0.00000
     12       6.3057     -0.00000
     13       6.9710     -0.00000
     14       8.0853     -0.00000
     15       8.5767     -0.00000
     16       9.0144      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8649      1.00000
      2      -5.9273      1.00000
      3      -4.4335      1.00000
      4      -2.4258      1.00000
      5       0.1278      1.00000
      6       1.5966      1.00000
      7       2.4205      1.00000
      8       3.0775      0.96358
      9       4.2329     -0.00000
     10       5.4470     -0.00000
     11       5.9626     -0.00000
     12       6.3057     -0.00000
     13       6.9710     -0.00000
     14       8.0853     -0.00000
     15       8.5769     -0.00000
     16       9.0144      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -3.1601      1.00000
      3      -2.2764      1.00000
      4      -2.2574      1.00000
      5      -1.0355      1.00000
      6      -0.5947      1.00000
      7       1.0605      1.00000
      8       1.7938      1.00000
      9       3.8341     -0.00006
     10       4.0120     -0.00000
     11       5.1081     -0.00000
     12       6.0805     -0.00000
     13       6.2951     -0.00000
     14       6.7453     -0.00000
     15       7.7316     -0.00000
     16       9.1495      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -3.1601      1.00000
      3      -2.2764      1.00000
      4      -2.2574      1.00000
      5      -1.0355      1.00000
      6      -0.5947      1.00000
      7       1.0605      1.00000
      8       1.7938      1.00000
      9       3.8341     -0.00006
     10       4.0120     -0.00000
     11       5.1081     -0.00000
     12       6.0805     -0.00000
     13       6.2951     -0.00000
     14       6.7453     -0.00000
     15       7.7316     -0.00000
     16       9.1488      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -3.1601      1.00000
      3      -2.2764      1.00000
      4      -2.2574      1.00000
      5      -1.0355      1.00000
      6      -0.5947      1.00000
      7       1.0605      1.00000
      8       1.7938      1.00000
      9       3.8341     -0.00006
     10       4.0120     -0.00000
     11       5.1081     -0.00000
     12       6.0805     -0.00000
     13       6.2951     -0.00000
     14       6.7453     -0.00000
     15       7.7316     -0.00000
     16       9.1491      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7992      1.00000
      2      -2.8732      1.00000
      3      -1.4039      1.00000
      4       0.3697      1.00000
      5       0.4822      1.00000
      6       0.4918      1.00000
      7       1.2299      1.00000
      8       1.4244      1.00000
      9       2.6808      1.00046
     10       2.7414      1.00186
     11       4.1344     -0.00000
     12       4.8639     -0.00000
     13       5.5274     -0.00000
     14       5.7804     -0.00000
     15       7.5698     -0.00000
     16       7.5936     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7992      1.00000
      2      -2.8732      1.00000
      3      -1.4039      1.00000
      4       0.3697      1.00000
      5       0.4822      1.00000
      6       0.4918      1.00000
      7       1.2299      1.00000
      8       1.4244      1.00000
      9       2.6808      1.00046
     10       2.7414      1.00186
     11       4.1344     -0.00000
     12       4.8639     -0.00000
     13       5.5274     -0.00000
     14       5.7804     -0.00000
     15       7.5698     -0.00000
     16       7.5936     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7992      1.00000
      2      -2.8732      1.00000
      3      -1.4039      1.00000
      4       0.3697      1.00000
      5       0.4822      1.00000
      6       0.4918      1.00000
      7       1.2299      1.00000
      8       1.4244      1.00000
      9       2.6808      1.00046
     10       2.7414      1.00186
     11       4.1344     -0.00000
     12       4.8639     -0.00000
     13       5.5274     -0.00000
     14       5.7804     -0.00000
     15       7.5698     -0.00000
     16       7.5936     -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
  8.063  13.764  -0.000  -0.003  -0.000  -0.000  -0.008  -0.000
 13.764  23.489  -0.000  -0.004  -0.000  -0.000  -0.014  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.008  -0.014  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 13.766  23.493  -0.000  -0.006  -0.000  -0.000  -0.017  -0.000
 -0.000  -0.000   1.881  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.006  -0.000   1.881  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.763  -0.000   0.000
 -0.010  -0.017  -0.000   5.471  -0.000  -0.000  15.770  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.327 -61.607  -0.000   0.239   0.000  -0.000  -0.077  -0.000
-61.607  32.911   0.000  -0.137  -0.000   0.000   0.042   0.000
 -0.000   0.000   2.143   0.000  -0.000  -0.332  -0.000   0.000
  0.239  -0.137   0.000   1.743   0.000  -0.000  -0.268  -0.000
  0.000  -0.000  -0.000   0.000   2.143   0.000  -0.000  -0.332
 -0.000   0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.077   0.042  -0.000  -0.268  -0.000   0.000   0.041   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
 -2.249   1.188   0.000   0.451  -0.000  -0.000  -0.064   0.000
  1.188  -0.627  -0.000  -0.239   0.000   0.000   0.034  -0.000
  0.000  -0.000  -0.012  -0.000  -0.000   0.002   0.000   0.000
  0.451  -0.239  -0.000  -0.053  -0.000   0.000   0.008   0.000
 -0.000   0.000  -0.000  -0.000  -0.012   0.000   0.000   0.002
 -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000
 -0.064   0.034   0.000   0.008   0.000  -0.000  -0.001  -0.000
  0.000  -0.000   0.000   0.000   0.002  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.7050: real time     45.0404
    FORNL :  cpu time      0.3898: real time      0.3956
    FORCOR:  cpu time      1.9522: real time      1.9640
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.666E-07 0.509E-06 0.190E+03   0.513E-13 0.370E-13 -.189E+03   0.295E-06 -.349E-06 -.189E+01
   0.870E-06 -.681E-06 0.941E+02   -.140E-14 -.362E-14 -.947E+02   -.142E-05 0.640E-06 0.594E+00
   0.154E-05 -.747E-06 -.482E-01   -.161E-12 -.935E-13 0.518E-01   -.149E-05 0.105E-05 -.783E-02
   -.265E-05 -.112E-05 -.942E+02   0.155E-12 0.947E-13 0.948E+02   0.543E-05 0.211E-05 -.600E+00
   0.115E-05 -.334E-05 -.190E+03   -.536E-13 -.314E-13 0.189E+03   -.856E-06 0.325E-05 0.186E+01
 -----------------------------------------------------------------------------------------------
   0.344E-06 -.592E-05 0.196E-01   -.971E-14 0.313E-14 -.568E-13   0.196E-05 0.671E-05 -.444E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000000     -0.009956
      0.00000      0.00000      2.27214        -0.000001     -0.000000      0.005846
      1.42873      0.82488      4.54787        -0.000001     -0.000000      0.001135
      2.85746      1.64976      6.82429         0.000003      0.000001     -0.001676
      0.00000      0.00000      9.09957        -0.000000     -0.000000      0.004650
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001     -0.027029


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94106259 eV

  energy  without entropy=      -13.94290351  energy(sigma->0) =      -13.94167623
 
 d Force = 0.7734558E-05[ 0.269E-05, 0.128E-04]  d Energy = 0.7229261E-05 0.505E-06
 d Force = 0.1786341E+00[ 0.179E+00, 0.179E+00]  d Ewald  = 0.1786341E+00-0.398E-10


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


    POTLOK:  cpu time      1.9685: real time      1.9808


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.289E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.6681
 eigenvalue spectrum of G is  2.6681  2.6681


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


    WAVPRE:  cpu time      0.0060: real time      0.0473
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0325: real time      0.0326
    POTLOK:  cpu time      1.9660: real time      1.9788
    EDDIAG:  cpu time     63.8581: real time     64.4231
    CHARGE:  cpu time      0.1290: real time      0.1304
 writing wavefunctions
     LOOP+:  cpu time    312.1740: real time    315.1768


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


    POTLOK:  cpu time      0.7314: real time      0.7380
    SETDIJ:  cpu time      1.2405: real time      1.2465
    TRIAL :  cpu time     64.5313: real time     65.1185
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1299: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     66.6379: real time     67.2400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1714111E-04  (-0.6427567E-04)
 number of electron      15.0000000 magnetization      -0.2744860
 augmentation part        0.0014398 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.48711564
  -Hartree energ DENC   =      -757.99393891
  -exchange      EXHF   =        33.69846340
  -V(xc)+E(xc)   XCENC  =       -83.42446168
  PAW double counting   =    100765.29465556  -100664.35654403
  entropy T*S    EENTRO =         0.00181584
  eigenvalues    EBANDS =       -36.22952733
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94103927 eV

  energy without entropy =      -13.94285511  energy(sigma->0) =      -13.94164455
  exchange ACFDT corr.  =        -0.00173692  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7290
    SETDIJ:  cpu time      1.2480: real time      1.2536
    TRIAL :  cpu time     64.7681: real time     65.3559
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1291: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     66.8701: real time     67.4710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1968061E-04  (-0.7528118E-05)
 number of electron      15.0000000 magnetization      -0.2744849
 augmentation part        0.0014395 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.48711564
  -Hartree energ DENC   =      -757.85204248
  -exchange      EXHF   =        33.69803461
  -V(xc)+E(xc)   XCENC  =       -83.42463019
  PAW double counting   =    100763.36691622  -100662.42879376
  entropy T*S    EENTRO =         0.00181529
  eigenvalues    EBANDS =       -36.37085907
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94105895 eV

  energy without entropy =      -13.94287424  energy(sigma->0) =      -13.94166405
  exchange ACFDT corr.  =        -0.00173468  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7306
    SETDIJ:  cpu time      1.2453: real time      1.2512
    TRIAL :  cpu time     64.6411: real time     65.2290
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1298: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.7425: real time     67.3442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2735818E-05  (-0.1212993E-04)
 number of electron      15.0000000 magnetization      -0.2745011
 augmentation part        0.0014389 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.48711564
  -Hartree energ DENC   =      -757.78100860
  -exchange      EXHF   =        33.69780783
  -V(xc)+E(xc)   XCENC  =       -83.42472448
  PAW double counting   =    100762.00080552  -100661.06267096
  entropy T*S    EENTRO =         0.00181217
  eigenvalues    EBANDS =       -36.44158617
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106169 eV

  energy without entropy =      -13.94287386  energy(sigma->0) =      -13.94166575
  exchange ACFDT corr.  =        -0.00173490  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7296
    SETDIJ:  cpu time      1.2464: real time      1.2521
    TRIAL :  cpu time     64.8857: real time     65.4745
    CORREC:  cpu time      0.0016: real time      0.0016
    EDDIAG:  cpu time     63.9903: real time     64.5525
    CHARGE:  cpu time      0.1287: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time    130.9766: real time    132.1411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3618814E-05  (-0.6666023E-05)
 number of electron      15.0000000 magnetization      -0.2745176
 augmentation part        0.0014382 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.48711564
  -Hartree energ DENC   =      -757.81653369
  -exchange      EXHF   =        33.69806764
  -V(xc)+E(xc)   XCENC  =       -83.42469709
  PAW double counting   =    100761.83163958  -100660.89351909
  entropy T*S    EENTRO =         0.00180919
  eigenvalues    EBANDS =       -36.40616735
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106531 eV

  energy without entropy =      -13.94287450  energy(sigma->0) =      -13.94166837
  exchange ACFDT corr.  =        -0.00173774  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9335


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8087       2 -69.7250       3 -69.8396       4 -69.7099       5 -69.7889
 
 
 
 E-fermi :   3.2191     XC(G=0):  -5.0743     alpha+bet : -8.9779

 Fermi energy:         3.2191177553

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0567      1.00000
      2     -10.0744      1.00000
      3      -8.6402      1.00000
      4      -6.6312      1.00000
      5      -4.0523      1.00000
      6      -1.3717      1.00000
      7       2.0073      1.00000
      8       4.9139     -0.00000
      9       5.4394     -0.00000
     10       7.9938     -0.00000
     11       8.1418     -0.00000
     12      11.9770      0.00000
     13      12.3095      0.00000
     14      15.8827      0.00000
     15      15.8838      0.00000
     16      15.8847      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4458      1.00000
      2      -9.4617      1.00000
      3      -8.0241      1.00000
      4      -6.0080      1.00000
      5      -3.4138      1.00000
      6      -0.7479      1.00000
      7       2.6292      1.00013
      8       5.4412     -0.00000
      9       5.9493     -0.00000
     10       8.4526     -0.00000
     11       8.5930     -0.00000
     12      10.4809      0.00000
     13      11.0854      0.00000
     14      12.2674      0.00000
     15      12.4755      0.00000
     16      12.9291      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4458      1.00000
      2      -9.4617      1.00000
      3      -8.0241      1.00000
      4      -6.0080      1.00000
      5      -3.4138      1.00000
      6      -0.7479      1.00000
      7       2.6292      1.00013
      8       5.4412     -0.00000
      9       5.9493     -0.00000
     10       8.4526     -0.00000
     11       8.5930     -0.00000
     12      10.4809      0.00000
     13      11.0854      0.00000
     14      12.2674      0.00000
     15      12.4755      0.00000
     16      12.9291      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4458      1.00000
      2      -9.4617      1.00000
      3      -8.0241      1.00000
      4      -6.0080      1.00000
      5      -3.4138      1.00000
      6      -0.7479      1.00000
      7       2.6292      1.00013
      8       5.4412     -0.00000
      9       5.9493     -0.00000
     10       8.4526     -0.00000
     11       8.5930     -0.00000
     12      10.4809      0.00000
     13      11.0854      0.00000
     14      12.2674      0.00000
     15      12.4755      0.00000
     16      12.9291      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6119      1.00000
      2      -7.6222      1.00000
      3      -6.1755      1.00000
      4      -4.1429      1.00000
      5      -1.5300      1.00000
      6       1.0550      1.00000
      7       3.7940     -0.00017
      8       4.7117     -0.00000
      9       5.4360     -0.00000
     10       6.5441     -0.00000
     11       7.2090     -0.00000
     12       7.5300     -0.00000
     13       8.4076     -0.00000
     14       9.9626      0.00000
     15      10.2357      0.00000
     16      10.5834      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6119      1.00000
      2      -7.6222      1.00000
      3      -6.1755      1.00000
      4      -4.1429      1.00000
      5      -1.5300      1.00000
      6       1.0550      1.00000
      7       3.7940     -0.00017
      8       4.7117     -0.00000
      9       5.4360     -0.00000
     10       6.5441     -0.00000
     11       7.2090     -0.00000
     12       7.5300     -0.00000
     13       8.4076     -0.00000
     14       9.9626      0.00000
     15      10.2357      0.00000
     16      10.5834      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6119      1.00000
      2      -7.6222      1.00000
      3      -6.1755      1.00000
      4      -4.1429      1.00000
      5      -1.5300      1.00000
      6       1.0550      1.00000
      7       3.7940     -0.00017
      8       4.7117     -0.00000
      9       5.4360     -0.00000
     10       6.5441     -0.00000
     11       7.2090     -0.00000
     12       7.5300     -0.00000
     13       8.4076     -0.00000
     14       9.9626      0.00000
     15      10.2357      0.00000
     16      10.5834      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5448      1.00000
      2      -4.5480      1.00000
      3      -3.1023      1.00000
      4      -1.2697      1.00000
      5      -1.1450      1.00000
      6      -0.2918      1.00000
      7       1.0912      1.00000
      8       2.0927      1.00000
      9       3.4185     -0.02582
     10       4.2216     -0.00000
     11       5.8410     -0.00000
     12       7.2596     -0.00000
     13       8.0838     -0.00000
     14       9.6186      0.00000
     15      10.0271      0.00000
     16      10.5223      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5448      1.00000
      2      -4.5480      1.00000
      3      -3.1023      1.00000
      4      -1.2697      1.00000
      5      -1.1450      1.00000
      6      -0.2918      1.00000
      7       1.0912      1.00000
      8       2.0927      1.00000
      9       3.4185     -0.02582
     10       4.2216     -0.00000
     11       5.8410     -0.00000
     12       7.2596     -0.00000
     13       8.0838     -0.00000
     14       9.6186      0.00000
     15      10.0271      0.00000
     16      10.3074      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5448      1.00000
      2      -4.5480      1.00000
      3      -3.1023      1.00000
      4      -1.2697      1.00000
      5      -1.1450      1.00000
      6      -0.2918      1.00000
      7       1.0912      1.00000
      8       2.0927      1.00000
      9       3.4185     -0.02582
     10       4.2216     -0.00000
     11       5.8410     -0.00000
     12       7.2596     -0.00000
     13       8.0838     -0.00000
     14       9.6186      0.00000
     15      10.0271      0.00000
     16      10.2270      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2238      1.00000
      2      -8.2362      1.00000
      3      -6.7924      1.00000
      4      -4.7643      1.00000
      5      -2.1498      1.00000
      6       0.4770      1.00000
      7       3.7634     -0.00040
      8       6.2811     -0.00000
      9       6.8732     -0.00000
     10       7.7164     -0.00000
     11       7.8371     -0.00000
     12       8.4327     -0.00000
     13       8.6285     -0.00000
     14       9.4866      0.00000
     15       9.7539      0.00000
     16       9.8069      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2238      1.00000
      2      -8.2362      1.00000
      3      -6.7924      1.00000
      4      -4.7643      1.00000
      5      -2.1498      1.00000
      6       0.4770      1.00000
      7       3.7634     -0.00040
      8       6.2811     -0.00000
      9       6.8732     -0.00000
     10       7.7164     -0.00000
     11       7.8371     -0.00000
     12       8.4327     -0.00000
     13       8.6285     -0.00000
     14       9.4866      0.00000
     15       9.7538      0.00000
     16       9.8037      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2238      1.00000
      2      -8.2362      1.00000
      3      -6.7924      1.00000
      4      -4.7643      1.00000
      5      -2.1498      1.00000
      6       0.4770      1.00000
      7       3.7634     -0.00040
      8       6.2811     -0.00000
      9       6.8732     -0.00000
     10       7.7164     -0.00000
     11       7.8371     -0.00000
     12       8.4327     -0.00000
     13       8.6285     -0.00000
     14       9.4866      0.00000
     15       9.7539      0.00000
     16       9.8061      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7759      1.00000
      2      -5.7821      1.00000
      3      -4.3309      1.00000
      4      -2.3007      1.00000
      5       0.2287      1.00000
      6       1.6740      1.00000
      7       2.5466      1.00001
      8       3.3992     -0.01276
      9       4.3380     -0.00000
     10       5.5300     -0.00000
     11       6.0844     -0.00000
     12       6.4393     -0.00000
     13       7.0850     -0.00000
     14       8.1553     -0.00000
     15       8.6908      0.00000
     16       9.0526      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7759      1.00000
      2      -5.7821      1.00000
      3      -4.3309      1.00000
      4      -2.3007      1.00000
      5       0.2287      1.00000
      6       1.6740      1.00000
      7       2.5466      1.00001
      8       3.3992     -0.01276
      9       4.3380     -0.00000
     10       5.5300     -0.00000
     11       6.0844     -0.00000
     12       6.4393     -0.00000
     13       7.0850     -0.00000
     14       8.1553     -0.00000
     15       8.6912      0.00000
     16       9.0526      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7759      1.00000
      2      -5.7821      1.00000
      3      -4.3309      1.00000
      4      -2.3007      1.00000
      5       0.2287      1.00000
      6       1.6740      1.00000
      7       2.5466      1.00001
      8       3.3992     -0.01276
      9       4.3380     -0.00000
     10       5.5300     -0.00000
     11       6.0844     -0.00000
     12       6.4393     -0.00000
     13       7.0850     -0.00000
     14       8.1553     -0.00000
     15       8.6919      0.00000
     16       9.0526      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7759      1.00000
      2      -5.7821      1.00000
      3      -4.3309      1.00000
      4      -2.3007      1.00000
      5       0.2287      1.00000
      6       1.6740      1.00000
      7       2.5466      1.00001
      8       3.3992     -0.01276
      9       4.3380     -0.00000
     10       5.5300     -0.00000
     11       6.0844     -0.00000
     12       6.4393     -0.00000
     13       7.0850     -0.00000
     14       8.1553     -0.00000
     15       8.6909      0.00000
     16       9.0526      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7759      1.00000
      2      -5.7821      1.00000
      3      -4.3309      1.00000
      4      -2.3007      1.00000
      5       0.2287      1.00000
      6       1.6740      1.00000
      7       2.5466      1.00001
      8       3.3992     -0.01276
      9       4.3380     -0.00000
     10       5.5300     -0.00000
     11       6.0844     -0.00000
     12       6.4393     -0.00000
     13       7.0850     -0.00000
     14       8.1553     -0.00000
     15       8.6907      0.00000
     16       9.0525      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7759      1.00000
      2      -5.7821      1.00000
      3      -4.3309      1.00000
      4      -2.3007      1.00000
      5       0.2287      1.00000
      6       1.6740      1.00000
      7       2.5466      1.00001
      8       3.3992     -0.01276
      9       4.3380     -0.00000
     10       5.5300     -0.00000
     11       6.0844     -0.00000
     12       6.4393     -0.00000
     13       7.0850     -0.00000
     14       8.1553     -0.00000
     15       8.6911      0.00000
     16       9.0526      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1104      1.00000
      2      -3.0742      1.00000
      3      -2.1275      1.00000
      4      -2.0933      1.00000
      5      -0.9366      1.00000
      6      -0.4961      1.00000
      7       1.1287      1.00000
      8       1.9921      1.00000
      9       3.9452     -0.00000
     10       4.1160     -0.00000
     11       5.1925     -0.00000
     12       6.2167     -0.00000
     13       6.5169     -0.00000
     14       6.9698     -0.00000
     15       7.8136     -0.00000
     16       9.2493      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1104      1.00000
      2      -3.0742      1.00000
      3      -2.1275      1.00000
      4      -2.0933      1.00000
      5      -0.9366      1.00000
      6      -0.4961      1.00000
      7       1.1287      1.00000
      8       1.9921      1.00000
      9       3.9452     -0.00000
     10       4.1160     -0.00000
     11       5.1925     -0.00000
     12       6.2167     -0.00000
     13       6.5169     -0.00000
     14       6.9698     -0.00000
     15       7.8136     -0.00000
     16       9.2493      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1104      1.00000
      2      -3.0742      1.00000
      3      -2.1275      1.00000
      4      -2.0933      1.00000
      5      -0.9366      1.00000
      6      -0.4961      1.00000
      7       1.1287      1.00000
      8       1.9921      1.00000
      9       3.9452     -0.00000
     10       4.1160     -0.00000
     11       5.1925     -0.00000
     12       6.2167     -0.00000
     13       6.5169     -0.00000
     14       6.9698     -0.00000
     15       7.8136     -0.00000
     16       9.2493      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7098      1.00000
      2      -2.7252      1.00000
      3      -1.3045      1.00000
      4       0.4708      1.00000
      5       0.5621      1.00000
      6       0.5830      1.00000
      7       1.3391      1.00000
      8       1.5622      1.00000
      9       2.7604      1.00283
     10       2.8400      1.01131
     11       4.3141     -0.00000
     12       4.9728     -0.00000
     13       5.6754     -0.00000
     14       6.0077     -0.00000
     15       7.6901     -0.00000
     16       7.6974     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7098      1.00000
      2      -2.7252      1.00000
      3      -1.3045      1.00000
      4       0.4708      1.00000
      5       0.5621      1.00000
      6       0.5830      1.00000
      7       1.3391      1.00000
      8       1.5622      1.00000
      9       2.7604      1.00283
     10       2.8400      1.01131
     11       4.3141     -0.00000
     12       4.9728     -0.00000
     13       5.6754     -0.00000
     14       6.0077     -0.00000
     15       7.6901     -0.00000
     16       7.6974     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7098      1.00000
      2      -2.7252      1.00000
      3      -1.3045      1.00000
      4       0.4708      1.00000
      5       0.5621      1.00000
      6       0.5830      1.00000
      7       1.3391      1.00000
      8       1.5622      1.00000
      9       2.7604      1.00283
     10       2.8400      1.01131
     11       4.3141     -0.00000
     12       4.9728     -0.00000
     13       5.6754     -0.00000
     14       6.0077     -0.00000
     15       7.6901     -0.00000
     16       7.6974     -0.00000
 Fermi energy:         3.2191177553

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1458      1.00000
      2     -10.2064      1.00000
      3      -8.7383      1.00000
      4      -6.7499      1.00000
      5      -4.1647      1.00000
      6      -1.5841      1.00000
      7       1.9136      1.00000
      8       4.8434     -0.00000
      9       5.4132     -0.00000
     10       7.9514     -0.00000
     11       8.0896     -0.00000
     12      11.9217      0.00000
     13      12.2681      0.00000
     14      15.8227      0.00000
     15      15.8295      0.00000
     16      15.8343      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5357      1.00000
      2      -9.5960      1.00000
      3      -8.1240      1.00000
      4      -6.1301      1.00000
      5      -3.5303      1.00000
      6      -0.9709      1.00000
      7       2.5316      1.00001
      8       5.3667     -0.00000
      9       5.9233     -0.00000
     10       8.4065     -0.00000
     11       8.5462     -0.00000
     12      10.4068      0.00000
     13      10.9698      0.00000
     14      12.1969      0.00000
     15      12.4139      0.00000
     16      12.8770      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5357      1.00000
      2      -9.5960      1.00000
      3      -8.1240      1.00000
      4      -6.1301      1.00000
      5      -3.5303      1.00000
      6      -0.9709      1.00000
      7       2.5316      1.00001
      8       5.3667     -0.00000
      9       5.9233     -0.00000
     10       8.4065     -0.00000
     11       8.5462     -0.00000
     12      10.4068      0.00000
     13      10.9698      0.00000
     14      12.1969      0.00000
     15      12.4139      0.00000
     16      12.8770      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5357      1.00000
      2      -9.5960      1.00000
      3      -8.1240      1.00000
      4      -6.1301      1.00000
      5      -3.5303      1.00000
      6      -0.9709      1.00000
      7       2.5316      1.00001
      8       5.3667     -0.00000
      9       5.9233     -0.00000
     10       8.4065     -0.00000
     11       8.5462     -0.00000
     12      10.4068      0.00000
     13      10.9698      0.00000
     14      12.1969      0.00000
     15      12.4139      0.00000
     16      12.8770      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.7045      1.00000
      2      -7.7635      1.00000
      3      -6.2791      1.00000
      4      -4.2720      1.00000
      5      -1.6492      1.00000
      6       0.8307      1.00000
      7       3.7093     -0.00135
      8       4.5406     -0.00000
      9       5.2900     -0.00000
     10       6.4559     -0.00000
     11       7.1232     -0.00000
     12       7.4921     -0.00000
     13       8.3020     -0.00000
     14       9.9172      0.00000
     15      10.1566      0.00000
     16      10.5271      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.7045      1.00000
      2      -7.7635      1.00000
      3      -6.2791      1.00000
      4      -4.2720      1.00000
      5      -1.6492      1.00000
      6       0.8307      1.00000
      7       3.7093     -0.00135
      8       4.5406     -0.00000
      9       5.2900     -0.00000
     10       6.4559     -0.00000
     11       7.1232     -0.00000
     12       7.4921     -0.00000
     13       8.3020     -0.00000
     14       9.9172      0.00000
     15      10.1566      0.00000
     16      10.5271      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.7045      1.00000
      2      -7.7635      1.00000
      3      -6.2791      1.00000
      4      -4.2720      1.00000
      5      -1.6492      1.00000
      6       0.8307      1.00000
      7       3.7093     -0.00135
      8       4.5406     -0.00000
      9       5.2900     -0.00000
     10       6.4559     -0.00000
     11       7.1232     -0.00000
     12       7.4921     -0.00000
     13       8.3020     -0.00000
     14       9.9172      0.00000
     15      10.1566      0.00000
     16      10.5271      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6425      1.00000
      2      -4.7027      1.00000
      3      -3.2086      1.00000
      4      -1.3720      1.00000
      5      -1.2650      1.00000
      6      -0.4402      1.00000
      7       1.0091      1.00000
      8       1.8969      1.00000
      9       3.2705      0.28210
     10       3.9819     -0.00000
     11       5.7272     -0.00000
     12       7.1616     -0.00000
     13       7.9161     -0.00000
     14       9.5497      0.00000
     15       9.9958      0.00000
     16      10.1037      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6425      1.00000
      2      -4.7027      1.00000
      3      -3.2086      1.00000
      4      -1.3720      1.00000
      5      -1.2650      1.00000
      6      -0.4402      1.00000
      7       1.0091      1.00000
      8       1.8969      1.00000
      9       3.2704      0.28210
     10       3.9819     -0.00000
     11       5.7272     -0.00000
     12       7.1616     -0.00000
     13       7.9161     -0.00000
     14       9.5497      0.00000
     15       9.9958      0.00000
     16      10.1037      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6425      1.00000
      2      -4.7027      1.00000
      3      -3.2086      1.00000
      4      -1.3720      1.00000
      5      -1.2650      1.00000
      6      -0.4402      1.00000
      7       1.0091      1.00000
      8       1.8969      1.00000
      9       3.2705      0.28210
     10       3.9819     -0.00000
     11       5.7272     -0.00000
     12       7.1616     -0.00000
     13       7.9161     -0.00000
     14       9.5497      0.00000
     15       9.9958      0.00000
     16      10.1156      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3153      1.00000
      2      -8.3748      1.00000
      3      -6.8949      1.00000
      4      -4.8917      1.00000
      5      -2.2711      1.00000
      6       0.2417      1.00000
      7       3.6603     -0.00381
      8       6.1881     -0.00000
      9       6.8531     -0.00000
     10       7.6413     -0.00000
     11       7.7663     -0.00000
     12       8.2875     -0.00000
     13       8.4847     -0.00000
     14       9.4156      0.00000
     15       9.6919      0.00000
     16       9.7387      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3153      1.00000
      2      -8.3748      1.00000
      3      -6.8949      1.00000
      4      -4.8917      1.00000
      5      -2.2711      1.00000
      6       0.2417      1.00000
      7       3.6603     -0.00381
      8       6.1881     -0.00000
      9       6.8531     -0.00000
     10       7.6413     -0.00000
     11       7.7663     -0.00000
     12       8.2875     -0.00000
     13       8.4847     -0.00000
     14       9.4156      0.00000
     15       9.6919      0.00000
     16       9.7390      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3153      1.00000
      2      -8.3748      1.00000
      3      -6.8949      1.00000
      4      -4.8917      1.00000
      5      -2.2711      1.00000
      6       0.2417      1.00000
      7       3.6603     -0.00381
      8       6.1881     -0.00000
      9       6.8531     -0.00000
     10       7.6413     -0.00000
     11       7.7663     -0.00000
     12       8.2875     -0.00000
     13       8.4847     -0.00000
     14       9.4156      0.00000
     15       9.6919      0.00000
     16       9.7440      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8705      1.00000
      2      -5.9293      1.00000
      3      -4.4354      1.00000
      4      -2.4291      1.00000
      5       0.1261      1.00000
      6       1.5915      1.00000
      7       2.4186      1.00000
      8       3.0761      0.96252
      9       4.2309     -0.00000
     10       5.4432     -0.00000
     11       5.9587     -0.00000
     12       6.3043     -0.00000
     13       6.9695     -0.00000
     14       8.0832     -0.00000
     15       8.5761     -0.00000
     16       9.0175      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8705      1.00000
      2      -5.9293      1.00000
      3      -4.4354      1.00000
      4      -2.4291      1.00000
      5       0.1261      1.00000
      6       1.5915      1.00000
      7       2.4186      1.00000
      8       3.0761      0.96253
      9       4.2309     -0.00000
     10       5.4432     -0.00000
     11       5.9587     -0.00000
     12       6.3043     -0.00000
     13       6.9695     -0.00000
     14       8.0832     -0.00000
     15       8.5771     -0.00000
     16       9.0176      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8705      1.00000
      2      -5.9293      1.00000
      3      -4.4354      1.00000
      4      -2.4291      1.00000
      5       0.1261      1.00000
      6       1.5915      1.00000
      7       2.4186      1.00000
      8       3.0761      0.96253
      9       4.2309     -0.00000
     10       5.4432     -0.00000
     11       5.9587     -0.00000
     12       6.3043     -0.00000
     13       6.9695     -0.00000
     14       8.0832     -0.00000
     15       8.5767     -0.00000
     16       9.0175      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8705      1.00000
      2      -5.9293      1.00000
      3      -4.4354      1.00000
      4      -2.4291      1.00000
      5       0.1261      1.00000
      6       1.5915      1.00000
      7       2.4186      1.00000
      8       3.0761      0.96252
      9       4.2309     -0.00000
     10       5.4432     -0.00000
     11       5.9587     -0.00000
     12       6.3043     -0.00000
     13       6.9695     -0.00000
     14       8.0832     -0.00000
     15       8.5775     -0.00000
     16       9.0175      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8705      1.00000
      2      -5.9293      1.00000
      3      -4.4354      1.00000
      4      -2.4291      1.00000
      5       0.1261      1.00000
      6       1.5915      1.00000
      7       2.4186      1.00000
      8       3.0761      0.96253
      9       4.2309     -0.00000
     10       5.4432     -0.00000
     11       5.9587     -0.00000
     12       6.3043     -0.00000
     13       6.9695     -0.00000
     14       8.0832     -0.00000
     15       8.5760     -0.00000
     16       9.0176      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8705      1.00000
      2      -5.9293      1.00000
      3      -4.4354      1.00000
      4      -2.4291      1.00000
      5       0.1261      1.00000
      6       1.5915      1.00000
      7       2.4186      1.00000
      8       3.0761      0.96253
      9       4.2309     -0.00000
     10       5.4432     -0.00000
     11       5.9587     -0.00000
     12       6.3043     -0.00000
     13       6.9695     -0.00000
     14       8.0832     -0.00000
     15       8.5762     -0.00000
     16       9.0176      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2134      1.00000
      2      -3.1658      1.00000
      3      -2.2779      1.00000
      4      -2.2598      1.00000
      5      -1.0376      1.00000
      6      -0.5966      1.00000
      7       1.0575      1.00000
      8       1.7906      1.00000
      9       3.8329     -0.00006
     10       4.0094     -0.00000
     11       5.1037     -0.00000
     12       6.0789     -0.00000
     13       6.2938     -0.00000
     14       6.7438     -0.00000
     15       7.7296     -0.00000
     16       9.1480      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2134      1.00000
      2      -3.1658      1.00000
      3      -2.2779      1.00000
      4      -2.2598      1.00000
      5      -1.0376      1.00000
      6      -0.5966      1.00000
      7       1.0575      1.00000
      8       1.7906      1.00000
      9       3.8329     -0.00006
     10       4.0094     -0.00000
     11       5.1037     -0.00000
     12       6.0789     -0.00000
     13       6.2938     -0.00000
     14       6.7438     -0.00000
     15       7.7296     -0.00000
     16       9.1474      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2134      1.00000
      2      -3.1658      1.00000
      3      -2.2779      1.00000
      4      -2.2598      1.00000
      5      -1.0376      1.00000
      6      -0.5966      1.00000
      7       1.0575      1.00000
      8       1.7906      1.00000
      9       3.8329     -0.00006
     10       4.0094     -0.00000
     11       5.1037     -0.00000
     12       6.0789     -0.00000
     13       6.2938     -0.00000
     14       6.7438     -0.00000
     15       7.7296     -0.00000
     16       9.1477      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.8048      1.00000
      2      -2.8751      1.00000
      3      -1.4058      1.00000
      4       0.3662      1.00000
      5       0.4758      1.00000
      6       0.4869      1.00000
      7       1.2283      1.00000
      8       1.4222      1.00000
      9       2.6795      1.00047
     10       2.7396      1.00188
     11       4.1331     -0.00000
     12       4.8610     -0.00000
     13       5.5241     -0.00000
     14       5.7789     -0.00000
     15       7.5687     -0.00000
     16       7.5920     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8048      1.00000
      2      -2.8751      1.00000
      3      -1.4058      1.00000
      4       0.3662      1.00000
      5       0.4758      1.00000
      6       0.4869      1.00000
      7       1.2283      1.00000
      8       1.4222      1.00000
      9       2.6795      1.00047
     10       2.7396      1.00188
     11       4.1331     -0.00000
     12       4.8610     -0.00000
     13       5.5241     -0.00000
     14       5.7789     -0.00000
     15       7.5687     -0.00000
     16       7.5920     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.8048      1.00000
      2      -2.8751      1.00000
      3      -1.4058      1.00000
      4       0.3662      1.00000
      5       0.4758      1.00000
      6       0.4869      1.00000
      7       1.2283      1.00000
      8       1.4222      1.00000
      9       2.6795      1.00047
     10       2.7396      1.00188
     11       4.1331     -0.00000
     12       4.8610     -0.00000
     13       5.5241     -0.00000
     14       5.7789     -0.00000
     15       7.5687     -0.00000
     16       7.5920     -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
  8.063  13.765   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.765  23.490   0.000  -0.004  -0.000   0.000  -0.013  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.008  -0.013  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.065  13.767   0.000  -0.003   0.000   0.000  -0.010   0.000
 13.767  23.494   0.000  -0.005   0.000   0.000  -0.017   0.000
  0.000   0.000   1.881  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.763  -0.000   0.000
 -0.010  -0.017  -0.000   5.471  -0.000  -0.000  15.770  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.317 -61.602  -0.000   0.238   0.000   0.000  -0.077  -0.000
-61.602  32.908   0.000  -0.136  -0.000  -0.000   0.042   0.000
 -0.000   0.000   2.143   0.000  -0.000  -0.332  -0.000   0.000
  0.238  -0.136   0.000   1.743   0.000  -0.000  -0.268  -0.000
  0.000  -0.000  -0.000   0.000   2.143   0.000  -0.000  -0.332
  0.000  -0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.077   0.042  -0.000  -0.268  -0.000   0.000   0.041   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
 -2.250   1.188  -0.000   0.451  -0.000   0.000  -0.064   0.000
  1.188  -0.628   0.000  -0.239   0.000  -0.000   0.034  -0.000
 -0.000   0.000  -0.012  -0.000  -0.000   0.002   0.000   0.000
  0.451  -0.239  -0.000  -0.053  -0.000   0.000   0.008   0.000
 -0.000   0.000  -0.000  -0.000  -0.012   0.000   0.000   0.002
  0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000
 -0.064   0.034   0.000   0.008   0.000  -0.000  -0.001  -0.000
  0.000  -0.000   0.000   0.000   0.002  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.6655: real time     45.0000
    FORNL :  cpu time      0.3898: real time      0.3951
    FORCOR:  cpu time      1.9550: real time      1.9670
    OFIELD:  cpu time      0.0005: real time      0.0006

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.540E-06 -.604E-06 0.190E+03   0.502E-13 0.312E-13 -.189E+03   -.404E-06 0.658E-06 -.188E+01
   -.133E-05 0.885E-06 0.942E+02   0.365E-15 -.475E-15 -.947E+02   0.240E-05 -.582E-06 0.585E+00
   -.430E-05 0.738E-05 -.584E-01   -.162E-12 -.942E-13 0.594E-01   0.442E-05 -.746E-05 0.622E-02
   0.312E-06 0.113E-05 -.942E+02   0.156E-12 0.954E-13 0.948E+02   -.656E-06 -.190E-05 -.570E+00
   -.199E-05 0.105E-05 -.190E+03   -.545E-13 -.289E-13 0.189E+03   0.211E-05 -.850E-06 0.186E+01
 -----------------------------------------------------------------------------------------------
   -.914E-05 0.925E-05 0.608E-02   -.971E-14 0.313E-14 0.000E+00   0.787E-05 -.101E-04 -.446E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000     -0.012991
      0.00000      0.00000      2.27247         0.000001      0.000000      0.005533
      1.42873      0.82488      4.54754        -0.000001     -0.000000      0.005959
      2.85746      1.64976      6.82351        -0.000000     -0.000001      0.003700
      0.00000      0.00000      9.09938        -0.000000      0.000000     -0.002201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.005761


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94106531 eV

  energy  without entropy=      -13.94287450  energy(sigma->0) =      -13.94166837
 
 d Force =-0.2976556E-06[-0.260E-05, 0.200E-05]  d Energy = 0.2714616E-05-0.301E-05
 d Force =-0.1415804E+00[-0.142E+00,-0.142E+00]  d Ewald  =-0.1415804E+00 0.716E-10


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


    POTLOK:  cpu time      1.9689: real time      1.9808


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.408E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.0241
 eigenvalue spectrum of G is  0.9891  5.0592


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


    WAVPRE:  cpu time      0.0060: real time      0.0393
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0326: real time      0.0328
    POTLOK:  cpu time      1.9661: real time      1.9800
    EDDIAG:  cpu time     64.1841: real time     64.7577
    CHARGE:  cpu time      0.1292: real time      0.1305
 writing wavefunctions
     LOOP+:  cpu time    446.8469: real time    451.1365


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


    POTLOK:  cpu time      0.7239: real time      0.7303
    SETDIJ:  cpu time      1.2463: real time      1.2522
    TRIAL :  cpu time     64.6100: real time     65.1931
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1295: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     66.7148: real time     67.3123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7396209E-04  (-0.2291112E-03)
 number of electron      15.0000000 magnetization      -0.2745001
 augmentation part        0.0014373 magnetization       0.0000047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40067505
  -Hartree energ DENC   =      -757.54202954
  -exchange      EXHF   =        33.69731495
  -V(xc)+E(xc)   XCENC  =       -83.42493436
  PAW double counting   =    100756.30500644  -100655.36684712
  entropy T*S    EENTRO =         0.00181427
  eigenvalues    EBANDS =       -36.59337815
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94098773 eV

  energy without entropy =      -13.94280200  energy(sigma->0) =      -13.94159248
  exchange ACFDT corr.  =        -0.00172673  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7301
    SETDIJ:  cpu time      1.2467: real time      1.2523
    TRIAL :  cpu time     64.4267: real time     65.0133
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1301: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     66.5290: real time     67.1293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5897296E-04  (-0.2340929E-04)
 number of electron      15.0000000 magnetization      -0.2745185
 augmentation part        0.0014366 magnetization       0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40067505
  -Hartree energ DENC   =      -757.77533453
  -exchange      EXHF   =        33.69795565
  -V(xc)+E(xc)   XCENC  =       -83.42468246
  PAW double counting   =    100759.35920124  -100658.42106738
  entropy T*S    EENTRO =         0.00181146
  eigenvalues    EBANDS =       -36.36099279
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94104670 eV

  energy without entropy =      -13.94285816  energy(sigma->0) =      -13.94165052
  exchange ACFDT corr.  =        -0.00173330  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7294
    SETDIJ:  cpu time      1.2427: real time      1.2487
    TRIAL :  cpu time     64.4583: real time     65.0462
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     66.5561: real time     67.1578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8371324E-05  (-0.3975734E-04)
 number of electron      15.0000000 magnetization      -0.2745057
 augmentation part        0.0014365 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40067505
  -Hartree energ DENC   =      -757.88924929
  -exchange      EXHF   =        33.69827606
  -V(xc)+E(xc)   XCENC  =       -83.42455283
  PAW double counting   =    100760.88707868  -100659.94895962
  entropy T*S    EENTRO =         0.00181342
  eigenvalues    EBANDS =       -36.24751883
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94105507 eV

  energy without entropy =      -13.94286849  energy(sigma->0) =      -13.94165955
  exchange ACFDT corr.  =        -0.00173633  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7294
    SETDIJ:  cpu time      1.2460: real time      1.2516
    TRIAL :  cpu time     64.4269: real time     65.0144
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1295: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.5276: real time     67.1285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6453614E-05  (-0.2144265E-04)
 number of electron      15.0000000 magnetization      -0.2744899
 augmentation part        0.0014366 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40067505
  -Hartree energ DENC   =      -757.82326518
  -exchange      EXHF   =        33.69808817
  -V(xc)+E(xc)   XCENC  =       -83.42461876
  PAW double counting   =    100760.23932973  -100659.30120123
  entropy T*S    EENTRO =         0.00181569
  eigenvalues    EBANDS =       -36.31326698
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106153 eV

  energy without entropy =      -13.94287722  energy(sigma->0) =      -13.94166676
  exchange ACFDT corr.  =        -0.00173447  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7297
    SETDIJ:  cpu time      1.2463: real time      1.2519
    TRIAL :  cpu time     64.6506: real time     65.2409
    CORREC:  cpu time      0.0015: real time      0.0016
    EDDIAG:  cpu time     64.0237: real time     64.5829
    CHARGE:  cpu time      0.1293: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time    130.7754: real time    131.9384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9890660E-05  (-0.2934618E-05)
 number of electron      15.0000000 magnetization      -0.2744879
 augmentation part        0.0014368 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40067505
  -Hartree energ DENC   =      -757.73319310
  -exchange      EXHF   =        33.69778145
  -V(xc)+E(xc)   XCENC  =       -83.42471630
  PAW double counting   =    100759.45655518  -100658.51841142
  entropy T*S    EENTRO =         0.00181592
  eigenvalues    EBANDS =       -36.40300182
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107142 eV

  energy without entropy =      -13.94288734  energy(sigma->0) =      -13.94167672
  exchange ACFDT corr.  =        -0.00173218  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0101


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7924       2 -69.7142       3 -69.8413       4 -69.7207       5 -69.8027
 
 
 
 E-fermi :   3.2193     XC(G=0):  -5.0743     alpha+bet : -8.9779

 Fermi energy:         3.2192812493

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0564      1.00000
      2     -10.0742      1.00000
      3      -8.6401      1.00000
      4      -6.6306      1.00000
      5      -4.0523      1.00000
      6      -1.3716      1.00000
      7       2.0070      1.00000
      8       4.9139     -0.00000
      9       5.4389     -0.00000
     10       7.9938     -0.00000
     11       8.1415     -0.00000
     12      11.9767      0.00000
     13      12.3095      0.00000
     14      15.8831      0.00000
     15      15.8834      0.00000
     16      15.8840      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4455      1.00000
      2      -9.4615      1.00000
      3      -8.0240      1.00000
      4      -6.0074      1.00000
      5      -3.4137      1.00000
      6      -0.7477      1.00000
      7       2.6288      1.00013
      8       5.4412     -0.00000
      9       5.9488     -0.00000
     10       8.4526     -0.00000
     11       8.5927     -0.00000
     12      10.4811      0.00000
     13      11.0855      0.00000
     14      12.2674      0.00000
     15      12.4753      0.00000
     16      12.9290      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4455      1.00000
      2      -9.4615      1.00000
      3      -8.0240      1.00000
      4      -6.0074      1.00000
      5      -3.4137      1.00000
      6      -0.7477      1.00000
      7       2.6288      1.00013
      8       5.4412     -0.00000
      9       5.9488     -0.00000
     10       8.4526     -0.00000
     11       8.5927     -0.00000
     12      10.4811      0.00000
     13      11.0855      0.00000
     14      12.2674      0.00000
     15      12.4753      0.00000
     16      12.9290      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4455      1.00000
      2      -9.4615      1.00000
      3      -8.0240      1.00000
      4      -6.0074      1.00000
      5      -3.4137      1.00000
      6      -0.7477      1.00000
      7       2.6288      1.00013
      8       5.4412     -0.00000
      9       5.9488     -0.00000
     10       8.4526     -0.00000
     11       8.5927     -0.00000
     12      10.4811      0.00000
     13      11.0855      0.00000
     14      12.2674      0.00000
     15      12.4753      0.00000
     16      12.9290      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6116      1.00000
      2      -7.6220      1.00000
      3      -6.1754      1.00000
      4      -4.1424      1.00000
      5      -1.5300      1.00000
      6       1.0552      1.00000
      7       3.7941     -0.00017
      8       4.7117     -0.00000
      9       5.4360     -0.00000
     10       6.5441     -0.00000
     11       7.2091     -0.00000
     12       7.5295     -0.00000
     13       8.4081     -0.00000
     14       9.9625      0.00000
     15      10.2355      0.00000
     16      10.5834      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6116      1.00000
      2      -7.6220      1.00000
      3      -6.1754      1.00000
      4      -4.1424      1.00000
      5      -1.5300      1.00000
      6       1.0552      1.00000
      7       3.7941     -0.00017
      8       4.7117     -0.00000
      9       5.4360     -0.00000
     10       6.5441     -0.00000
     11       7.2091     -0.00000
     12       7.5295     -0.00000
     13       8.4081     -0.00000
     14       9.9625      0.00000
     15      10.2355      0.00000
     16      10.5834      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6116      1.00000
      2      -7.6220      1.00000
      3      -6.1754      1.00000
      4      -4.1424      1.00000
      5      -1.5300      1.00000
      6       1.0552      1.00000
      7       3.7941     -0.00017
      8       4.7117     -0.00000
      9       5.4360     -0.00000
     10       6.5441     -0.00000
     11       7.2091     -0.00000
     12       7.5295     -0.00000
     13       8.4081     -0.00000
     14       9.9625      0.00000
     15      10.2355      0.00000
     16      10.5834      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5444      1.00000
      2      -4.5479      1.00000
      3      -3.1022      1.00000
      4      -1.2692      1.00000
      5      -1.1446      1.00000
      6      -0.2917      1.00000
      7       1.0914      1.00000
      8       2.0927      1.00000
      9       3.4190     -0.02601
     10       4.2218     -0.00000
     11       5.8411     -0.00000
     12       7.2593     -0.00000
     13       8.0839     -0.00000
     14       9.6186      0.00000
     15      10.0267      0.00000
     16      10.5183      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5444      1.00000
      2      -4.5479      1.00000
      3      -3.1022      1.00000
      4      -1.2692      1.00000
      5      -1.1446      1.00000
      6      -0.2917      1.00000
      7       1.0914      1.00000
      8       2.0927      1.00000
      9       3.4190     -0.02601
     10       4.2218     -0.00000
     11       5.8411     -0.00000
     12       7.2593     -0.00000
     13       8.0839     -0.00000
     14       9.6186      0.00000
     15      10.0267      0.00000
     16      10.2942      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5444      1.00000
      2      -4.5479      1.00000
      3      -3.1022      1.00000
      4      -1.2692      1.00000
      5      -1.1446      1.00000
      6      -0.2917      1.00000
      7       1.0914      1.00000
      8       2.0927      1.00000
      9       3.4190     -0.02601
     10       4.2218     -0.00000
     11       5.8411     -0.00000
     12       7.2593     -0.00000
     13       8.0839     -0.00000
     14       9.6186      0.00000
     15      10.0267      0.00000
     16      10.2202      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2235      1.00000
      2      -8.2361      1.00000
      3      -6.7923      1.00000
      4      -4.7638      1.00000
      5      -2.1497      1.00000
      6       0.4771      1.00000
      7       3.7631     -0.00040
      8       6.2811     -0.00000
      9       6.8729     -0.00000
     10       7.7166     -0.00000
     11       7.8373     -0.00000
     12       8.4328     -0.00000
     13       8.6285     -0.00000
     14       9.4865      0.00000
     15       9.7540      0.00000
     16       9.8061      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2235      1.00000
      2      -8.2361      1.00000
      3      -6.7923      1.00000
      4      -4.7638      1.00000
      5      -2.1497      1.00000
      6       0.4771      1.00000
      7       3.7631     -0.00040
      8       6.2811     -0.00000
      9       6.8729     -0.00000
     10       7.7166     -0.00000
     11       7.8373     -0.00000
     12       8.4328     -0.00000
     13       8.6285     -0.00000
     14       9.4865      0.00000
     15       9.7540      0.00000
     16       9.8031      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2235      1.00000
      2      -8.2361      1.00000
      3      -6.7923      1.00000
      4      -4.7638      1.00000
      5      -2.1497      1.00000
      6       0.4771      1.00000
      7       3.7631     -0.00040
      8       6.2811     -0.00000
      9       6.8729     -0.00000
     10       7.7166     -0.00000
     11       7.8373     -0.00000
     12       8.4328     -0.00000
     13       8.6285     -0.00000
     14       9.4865      0.00000
     15       9.7540      0.00000
     16       9.8053      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7756      1.00000
      2      -5.7819      1.00000
      3      -4.3308      1.00000
      4      -2.3001      1.00000
      5       0.2287      1.00000
      6       1.6742      1.00000
      7       2.5468      1.00001
      8       3.3993     -0.01257
      9       4.3380     -0.00000
     10       5.5301     -0.00000
     11       6.0849     -0.00000
     12       6.4394     -0.00000
     13       7.0849     -0.00000
     14       8.1553     -0.00000
     15       8.6909      0.00000
     16       9.0521      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7756      1.00000
      2      -5.7819      1.00000
      3      -4.3308      1.00000
      4      -2.3001      1.00000
      5       0.2287      1.00000
      6       1.6742      1.00000
      7       2.5468      1.00001
      8       3.3993     -0.01257
      9       4.3380     -0.00000
     10       5.5301     -0.00000
     11       6.0849     -0.00000
     12       6.4394     -0.00000
     13       7.0849     -0.00000
     14       8.1552     -0.00000
     15       8.6913      0.00000
     16       9.0521      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7756      1.00000
      2      -5.7819      1.00000
      3      -4.3308      1.00000
      4      -2.3001      1.00000
      5       0.2287      1.00000
      6       1.6742      1.00000
      7       2.5468      1.00001
      8       3.3993     -0.01257
      9       4.3380     -0.00000
     10       5.5301     -0.00000
     11       6.0849     -0.00000
     12       6.4394     -0.00000
     13       7.0849     -0.00000
     14       8.1552     -0.00000
     15       8.6919      0.00000
     16       9.0521      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7756      1.00000
      2      -5.7819      1.00000
      3      -4.3308      1.00000
      4      -2.3001      1.00000
      5       0.2287      1.00000
      6       1.6742      1.00000
      7       2.5468      1.00001
      8       3.3993     -0.01257
      9       4.3380     -0.00000
     10       5.5301     -0.00000
     11       6.0849     -0.00000
     12       6.4394     -0.00000
     13       7.0849     -0.00000
     14       8.1552     -0.00000
     15       8.6910      0.00000
     16       9.0521      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7756      1.00000
      2      -5.7819      1.00000
      3      -4.3308      1.00000
      4      -2.3001      1.00000
      5       0.2287      1.00000
      6       1.6742      1.00000
      7       2.5468      1.00001
      8       3.3993     -0.01257
      9       4.3380     -0.00000
     10       5.5301     -0.00000
     11       6.0849     -0.00000
     12       6.4394     -0.00000
     13       7.0849     -0.00000
     14       8.1552     -0.00000
     15       8.6909      0.00000
     16       9.0521      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7756      1.00000
      2      -5.7819      1.00000
      3      -4.3308      1.00000
      4      -2.3001      1.00000
      5       0.2287      1.00000
      6       1.6742      1.00000
      7       2.5468      1.00001
      8       3.3993     -0.01257
      9       4.3380     -0.00000
     10       5.5301     -0.00000
     11       6.0849     -0.00000
     12       6.4394     -0.00000
     13       7.0849     -0.00000
     14       8.1553     -0.00000
     15       8.6912      0.00000
     16       9.0521      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1101      1.00000
      2      -3.0738      1.00000
      3      -2.1274      1.00000
      4      -2.0932      1.00000
      5      -0.9366      1.00000
      6      -0.4959      1.00000
      7       1.1293      1.00000
      8       1.9926      1.00000
      9       3.9454     -0.00000
     10       4.1159     -0.00000
     11       5.1927     -0.00000
     12       6.2170     -0.00000
     13       6.5172     -0.00000
     14       6.9698     -0.00000
     15       7.8136     -0.00000
     16       9.2487      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1101      1.00000
      2      -3.0738      1.00000
      3      -2.1274      1.00000
      4      -2.0932      1.00000
      5      -0.9366      1.00000
      6      -0.4959      1.00000
      7       1.1293      1.00000
      8       1.9926      1.00000
      9       3.9454     -0.00000
     10       4.1159     -0.00000
     11       5.1927     -0.00000
     12       6.2170     -0.00000
     13       6.5172     -0.00000
     14       6.9698     -0.00000
     15       7.8136     -0.00000
     16       9.2487      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1101      1.00000
      2      -3.0738      1.00000
      3      -2.1274      1.00000
      4      -2.0932      1.00000
      5      -0.9366      1.00000
      6      -0.4959      1.00000
      7       1.1293      1.00000
      8       1.9926      1.00000
      9       3.9454     -0.00000
     10       4.1159     -0.00000
     11       5.1927     -0.00000
     12       6.2170     -0.00000
     13       6.5172     -0.00000
     14       6.9698     -0.00000
     15       7.8136     -0.00000
     16       9.2487      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7095      1.00000
      2      -2.7251      1.00000
      3      -1.3044      1.00000
      4       0.4713      1.00000
      5       0.5630      1.00000
      6       0.5828      1.00000
      7       1.3391      1.00000
      8       1.5623      1.00000
      9       2.7608      1.00280
     10       2.8400      1.01128
     11       4.3141     -0.00000
     12       4.9734     -0.00000
     13       5.6758     -0.00000
     14       6.0078     -0.00000
     15       7.6903     -0.00000
     16       7.6972     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7095      1.00000
      2      -2.7251      1.00000
      3      -1.3044      1.00000
      4       0.4713      1.00000
      5       0.5630      1.00000
      6       0.5828      1.00000
      7       1.3391      1.00000
      8       1.5623      1.00000
      9       2.7608      1.00280
     10       2.8400      1.01128
     11       4.3141     -0.00000
     12       4.9734     -0.00000
     13       5.6758     -0.00000
     14       6.0078     -0.00000
     15       7.6903     -0.00000
     16       7.6972     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7095      1.00000
      2      -2.7251      1.00000
      3      -1.3044      1.00000
      4       0.4713      1.00000
      5       0.5630      1.00000
      6       0.5828      1.00000
      7       1.3391      1.00000
      8       1.5623      1.00000
      9       2.7608      1.00280
     10       2.8400      1.01128
     11       4.3141     -0.00000
     12       4.9734     -0.00000
     13       5.6758     -0.00000
     14       6.0078     -0.00000
     15       7.6903     -0.00000
     16       7.6972     -0.00000
 Fermi energy:         3.2192812493

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1455      1.00000
      2     -10.2063      1.00000
      3      -8.7382      1.00000
      4      -6.7493      1.00000
      5      -4.1647      1.00000
      6      -1.5840      1.00000
      7       1.9132      1.00000
      8       4.8434     -0.00000
      9       5.4127     -0.00000
     10       7.9514     -0.00000
     11       8.0893     -0.00000
     12      11.9214      0.00000
     13      12.2681      0.00000
     14      15.8224      0.00000
     15      15.8286      0.00000
     16      15.8342      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5354      1.00000
      2      -9.5958      1.00000
      3      -8.1239      1.00000
      4      -6.1296      1.00000
      5      -3.5303      1.00000
      6      -0.9707      1.00000
      7       2.5313      1.00001
      8       5.3667     -0.00000
      9       5.9228     -0.00000
     10       8.4064     -0.00000
     11       8.5459     -0.00000
     12      10.4071      0.00000
     13      10.9699      0.00000
     14      12.1970      0.00000
     15      12.4137      0.00000
     16      12.8770      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5354      1.00000
      2      -9.5958      1.00000
      3      -8.1239      1.00000
      4      -6.1296      1.00000
      5      -3.5303      1.00000
      6      -0.9707      1.00000
      7       2.5313      1.00001
      8       5.3667     -0.00000
      9       5.9228     -0.00000
     10       8.4064     -0.00000
     11       8.5459     -0.00000
     12      10.4071      0.00000
     13      10.9699      0.00000
     14      12.1970      0.00000
     15      12.4137      0.00000
     16      12.8770      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5354      1.00000
      2      -9.5958      1.00000
      3      -8.1239      1.00000
      4      -6.1296      1.00000
      5      -3.5303      1.00000
      6      -0.9707      1.00000
      7       2.5313      1.00001
      8       5.3667     -0.00000
      9       5.9228     -0.00000
     10       8.4064     -0.00000
     11       8.5459     -0.00000
     12      10.4071      0.00000
     13      10.9699      0.00000
     14      12.1970      0.00000
     15      12.4137      0.00000
     16      12.8770      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.7042      1.00000
      2      -7.7633      1.00000
      3      -6.2790      1.00000
      4      -4.2715      1.00000
      5      -1.6491      1.00000
      6       0.8309      1.00000
      7       3.7094     -0.00134
      8       4.5407     -0.00000
      9       5.2899     -0.00000
     10       6.4559     -0.00000
     11       7.1233     -0.00000
     12       7.4917     -0.00000
     13       8.3025     -0.00000
     14       9.9171      0.00000
     15      10.1565      0.00000
     16      10.5271      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.7042      1.00000
      2      -7.7633      1.00000
      3      -6.2790      1.00000
      4      -4.2715      1.00000
      5      -1.6491      1.00000
      6       0.8309      1.00000
      7       3.7094     -0.00134
      8       4.5407     -0.00000
      9       5.2899     -0.00000
     10       6.4559     -0.00000
     11       7.1233     -0.00000
     12       7.4917     -0.00000
     13       8.3025     -0.00000
     14       9.9171      0.00000
     15      10.1565      0.00000
     16      10.5271      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.7042      1.00000
      2      -7.7633      1.00000
      3      -6.2790      1.00000
      4      -4.2715      1.00000
      5      -1.6491      1.00000
      6       0.8309      1.00000
      7       3.7094     -0.00134
      8       4.5407     -0.00000
      9       5.2899     -0.00000
     10       6.4559     -0.00000
     11       7.1233     -0.00000
     12       7.4917     -0.00000
     13       8.3025     -0.00000
     14       9.9171      0.00000
     15      10.1565      0.00000
     16      10.5271      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6421      1.00000
      2      -4.7025      1.00000
      3      -3.2085      1.00000
      4      -1.3715      1.00000
      5      -1.2646      1.00000
      6      -0.4401      1.00000
      7       1.0093      1.00000
      8       1.8970      1.00000
      9       3.2710      0.28139
     10       3.9821     -0.00000
     11       5.7272     -0.00000
     12       7.1613     -0.00000
     13       7.9163     -0.00000
     14       9.5497      0.00000
     15       9.9954      0.00000
     16      10.1038      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6421      1.00000
      2      -4.7025      1.00000
      3      -3.2085      1.00000
      4      -1.3715      1.00000
      5      -1.2646      1.00000
      6      -0.4401      1.00000
      7       1.0093      1.00000
      8       1.8970      1.00000
      9       3.2710      0.28139
     10       3.9821     -0.00000
     11       5.7272     -0.00000
     12       7.1613     -0.00000
     13       7.9163     -0.00000
     14       9.5497      0.00000
     15       9.9954      0.00000
     16      10.1038      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6421      1.00000
      2      -4.7025      1.00000
      3      -3.2085      1.00000
      4      -1.3715      1.00000
      5      -1.2646      1.00000
      6      -0.4401      1.00000
      7       1.0093      1.00000
      8       1.8970      1.00000
      9       3.2710      0.28139
     10       3.9821     -0.00000
     11       5.7272     -0.00000
     12       7.1613     -0.00000
     13       7.9163     -0.00000
     14       9.5497      0.00000
     15       9.9954      0.00000
     16      10.1145      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3150      1.00000
      2      -8.3747      1.00000
      3      -6.8948      1.00000
      4      -4.8912      1.00000
      5      -2.2711      1.00000
      6       0.2419      1.00000
      7       3.6600     -0.00382
      8       6.1882     -0.00000
      9       6.8528     -0.00000
     10       7.6415     -0.00000
     11       7.7665     -0.00000
     12       8.2877     -0.00000
     13       8.4848     -0.00000
     14       9.4155      0.00000
     15       9.6920      0.00000
     16       9.7382      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3150      1.00000
      2      -8.3747      1.00000
      3      -6.8948      1.00000
      4      -4.8912      1.00000
      5      -2.2711      1.00000
      6       0.2419      1.00000
      7       3.6600     -0.00382
      8       6.1882     -0.00000
      9       6.8528     -0.00000
     10       7.6415     -0.00000
     11       7.7665     -0.00000
     12       8.2877     -0.00000
     13       8.4848     -0.00000
     14       9.4155      0.00000
     15       9.6920      0.00000
     16       9.7385      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3150      1.00000
      2      -8.3747      1.00000
      3      -6.8948      1.00000
      4      -4.8912      1.00000
      5      -2.2711      1.00000
      6       0.2419      1.00000
      7       3.6600     -0.00382
      8       6.1882     -0.00000
      9       6.8528     -0.00000
     10       7.6415     -0.00000
     11       7.7665     -0.00000
     12       8.2877     -0.00000
     13       8.4848     -0.00000
     14       9.4155      0.00000
     15       9.6920      0.00000
     16       9.7432      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8702      1.00000
      2      -5.9291      1.00000
      3      -4.4353      1.00000
      4      -2.4285      1.00000
      5       0.1262      1.00000
      6       1.5918      1.00000
      7       2.4188      1.00000
      8       3.0762      0.96282
      9       4.2310     -0.00000
     10       5.4433     -0.00000
     11       5.9591     -0.00000
     12       6.3045     -0.00000
     13       6.9694     -0.00000
     14       8.0832     -0.00000
     15       8.5762     -0.00000
     16       9.0170      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8702      1.00000
      2      -5.9291      1.00000
      3      -4.4353      1.00000
      4      -2.4285      1.00000
      5       0.1262      1.00000
      6       1.5918      1.00000
      7       2.4188      1.00000
      8       3.0762      0.96282
      9       4.2310     -0.00000
     10       5.4433     -0.00000
     11       5.9591     -0.00000
     12       6.3045     -0.00000
     13       6.9694     -0.00000
     14       8.0832     -0.00000
     15       8.5771     -0.00000
     16       9.0170      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8702      1.00000
      2      -5.9291      1.00000
      3      -4.4353      1.00000
      4      -2.4285      1.00000
      5       0.1262      1.00000
      6       1.5918      1.00000
      7       2.4188      1.00000
      8       3.0762      0.96282
      9       4.2310     -0.00000
     10       5.4433     -0.00000
     11       5.9591     -0.00000
     12       6.3045     -0.00000
     13       6.9694     -0.00000
     14       8.0832     -0.00000
     15       8.5767     -0.00000
     16       9.0170      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8702      1.00000
      2      -5.9291      1.00000
      3      -4.4353      1.00000
      4      -2.4285      1.00000
      5       0.1262      1.00000
      6       1.5918      1.00000
      7       2.4188      1.00000
      8       3.0762      0.96282
      9       4.2310     -0.00000
     10       5.4433     -0.00000
     11       5.9591     -0.00000
     12       6.3045     -0.00000
     13       6.9694     -0.00000
     14       8.0832     -0.00000
     15       8.5774     -0.00000
     16       9.0170      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8702      1.00000
      2      -5.9291      1.00000
      3      -4.4353      1.00000
      4      -2.4285      1.00000
      5       0.1262      1.00000
      6       1.5918      1.00000
      7       2.4188      1.00000
      8       3.0762      0.96282
      9       4.2310     -0.00000
     10       5.4433     -0.00000
     11       5.9591     -0.00000
     12       6.3045     -0.00000
     13       6.9694     -0.00000
     14       8.0832     -0.00000
     15       8.5761     -0.00000
     16       9.0171      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8702      1.00000
      2      -5.9291      1.00000
      3      -4.4353      1.00000
      4      -2.4285      1.00000
      5       0.1262      1.00000
      6       1.5918      1.00000
      7       2.4188      1.00000
      8       3.0762      0.96282
      9       4.2310     -0.00000
     10       5.4433     -0.00000
     11       5.9591     -0.00000
     12       6.3045     -0.00000
     13       6.9694     -0.00000
     14       8.0832     -0.00000
     15       8.5763     -0.00000
     16       9.0171      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2131      1.00000
      2      -3.1654      1.00000
      3      -2.2778      1.00000
      4      -2.2597      1.00000
      5      -1.0376      1.00000
      6      -0.5964      1.00000
      7       1.0581      1.00000
      8       1.7911      1.00000
      9       3.8331     -0.00006
     10       4.0094     -0.00000
     11       5.1038     -0.00000
     12       6.0793     -0.00000
     13       6.2942     -0.00000
     14       6.7439     -0.00000
     15       7.7296     -0.00000
     16       9.1472      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2131      1.00000
      2      -3.1654      1.00000
      3      -2.2778      1.00000
      4      -2.2597      1.00000
      5      -1.0376      1.00000
      6      -0.5964      1.00000
      7       1.0581      1.00000
      8       1.7911      1.00000
      9       3.8331     -0.00006
     10       4.0094     -0.00000
     11       5.1038     -0.00000
     12       6.0793     -0.00000
     13       6.2942     -0.00000
     14       6.7439     -0.00000
     15       7.7296     -0.00000
     16       9.1467      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2131      1.00000
      2      -3.1654      1.00000
      3      -2.2778      1.00000
      4      -2.2597      1.00000
      5      -1.0376      1.00000
      6      -0.5964      1.00000
      7       1.0581      1.00000
      8       1.7911      1.00000
      9       3.8331     -0.00006
     10       4.0094     -0.00000
     11       5.1038     -0.00000
     12       6.0793     -0.00000
     13       6.2942     -0.00000
     14       6.7439     -0.00000
     15       7.7296     -0.00000
     16       9.1470      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.8044      1.00000
      2      -2.8749      1.00000
      3      -1.4057      1.00000
      4       0.3667      1.00000
      5       0.4769      1.00000
      6       0.4864      1.00000
      7       1.2283      1.00000
      8       1.4223      1.00000
      9       2.6800      1.00047
     10       2.7396      1.00187
     11       4.1331     -0.00000
     12       4.8616     -0.00000
     13       5.5245     -0.00000
     14       5.7791     -0.00000
     15       7.5689     -0.00000
     16       7.5918     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8044      1.00000
      2      -2.8749      1.00000
      3      -1.4057      1.00000
      4       0.3667      1.00000
      5       0.4769      1.00000
      6       0.4864      1.00000
      7       1.2283      1.00000
      8       1.4223      1.00000
      9       2.6800      1.00047
     10       2.7396      1.00187
     11       4.1331     -0.00000
     12       4.8616     -0.00000
     13       5.5245     -0.00000
     14       5.7791     -0.00000
     15       7.5689     -0.00000
     16       7.5918     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.8044      1.00000
      2      -2.8749      1.00000
      3      -1.4057      1.00000
      4       0.3667      1.00000
      5       0.4769      1.00000
      6       0.4864      1.00000
      7       1.2283      1.00000
      8       1.4223      1.00000
      9       2.6800      1.00047
     10       2.7396      1.00187
     11       4.1331     -0.00000
     12       4.8616     -0.00000
     13       5.5245     -0.00000
     14       5.7791     -0.00000
     15       7.5690     -0.00000
     16       7.5918     -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
  8.063  13.764  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.764  23.489  -0.000  -0.004   0.000  -0.000  -0.013   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.003  -0.004   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.008  -0.013   0.000   5.469   0.000   0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.003   0.000   0.000  -0.010   0.000
 13.766  23.493   0.000  -0.005   0.000   0.000  -0.017   0.000
  0.000   0.000   1.881  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.763  -0.000   0.000
 -0.010  -0.017  -0.000   5.471  -0.000  -0.000  15.770  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.317 -61.602   0.000   0.239   0.000  -0.000  -0.077  -0.000
-61.602  32.908  -0.000  -0.136  -0.000   0.000   0.042   0.000
  0.000  -0.000   2.143  -0.000  -0.000  -0.332   0.000   0.000
  0.239  -0.136  -0.000   1.743  -0.000   0.000  -0.268   0.000
  0.000  -0.000  -0.000  -0.000   2.143   0.000   0.000  -0.332
 -0.000   0.000  -0.332   0.000   0.000   0.052  -0.000  -0.000
 -0.077   0.042   0.000  -0.268   0.000  -0.000   0.041  -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
 -2.250   1.189  -0.000   0.451  -0.000   0.000  -0.064   0.000
  1.189  -0.628   0.000  -0.239   0.000  -0.000   0.034  -0.000
 -0.000   0.000  -0.012   0.000  -0.000   0.002  -0.000   0.000
  0.451  -0.239   0.000  -0.053   0.000  -0.000   0.008  -0.000
 -0.000   0.000  -0.000   0.000  -0.012   0.000  -0.000   0.002
  0.000  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000
 -0.064   0.034  -0.000   0.008  -0.000   0.000  -0.001   0.000
  0.000  -0.000   0.000  -0.000   0.002  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0019
    FORHF :  cpu time     44.7026: real time     45.0382
    FORNL :  cpu time      0.3888: real time      0.3944
    FORCOR:  cpu time      1.9533: real time      1.9648
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.944E-06 0.999E-06 0.190E+03   0.568E-13 0.348E-13 -.189E+03   0.787E-06 -.965E-06 -.188E+01
   -.414E-05 -.186E-05 0.941E+02   -.827E-14 -.293E-14 -.947E+02   0.588E-05 0.314E-05 0.593E+00
   0.298E-05 -.727E-05 -.415E-01   -.162E-12 -.900E-13 0.535E-01   -.354E-05 0.767E-05 0.352E-02
   0.691E-05 -.928E-06 -.942E+02   0.160E-12 0.965E-13 0.948E+02   -.975E-05 -.633E-06 -.581E+00
   0.308E-05 -.308E-05 -.190E+03   -.563E-13 -.353E-13 0.189E+03   -.314E-05 0.313E-05 0.186E+01
 -----------------------------------------------------------------------------------------------
   0.788E-05 -.131E-04 0.325E-01   -.971E-14 0.313E-14 0.000E+00   -.976E-05 0.123E-04 -.618E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.025394
      0.00000      0.00000      2.27243         0.000002      0.000001     -0.001933
      1.42873      0.82488      4.54784        -0.000000      0.000000      0.010116
      2.85746      1.64976      6.82400        -0.000001     -0.000001      0.014854
      0.00000      0.00000      9.09957         0.000000     -0.000000      0.002357
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000      0.025913


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94107142 eV

  energy  without entropy=      -13.94288734  energy(sigma->0) =      -13.94167672
 
 d Force = 0.6911791E-05[ 0.109E-04, 0.294E-05]  d Energy = 0.6107657E-05 0.804E-06
 d Force = 0.8644059E-01[ 0.864E-01, 0.864E-01]  d Ewald  = 0.8644059E-01-0.102E-11


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


    POTLOK:  cpu time      1.9705: real time      1.9824


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.160E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8465
 eigenvalue spectrum of G is  1.3726  2.3204


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


    WAVPRE:  cpu time      0.0061: real time      0.0703
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0329: real time      0.0331
    POTLOK:  cpu time      1.9687: real time      1.9815
    EDDIAG:  cpu time     64.0081: real time     64.5734
    CHARGE:  cpu time      0.1277: real time      0.1291
 writing wavefunctions
     LOOP+:  cpu time    512.5840: real time    517.3964


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


    POTLOK:  cpu time      0.7228: real time      0.7294
    SETDIJ:  cpu time      1.2450: real time      1.2507
    TRIAL :  cpu time     64.5369: real time     65.1414
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     66.6393: real time     67.2581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1328732E-02  (-0.4358812E-02)
 number of electron      15.0000000 magnetization      -0.2744868
 augmentation part        0.0014355 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.37697461
  -Hartree energ DENC   =      -758.25323337
  -exchange      EXHF   =        33.69933052
  -V(xc)+E(xc)   XCENC  =       -83.42410039
  PAW double counting   =    100766.63718755  -100665.69912512
  entropy T*S    EENTRO =         0.00181537
  eigenvalues    EBANDS =       -35.85995635
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93973279 eV

  energy without entropy =      -13.94154816  energy(sigma->0) =      -13.94033792
  exchange ACFDT corr.  =        -0.00174672  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7290
    SETDIJ:  cpu time      1.2450: real time      1.2506
    TRIAL :  cpu time     64.3954: real time     64.9910
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1298: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.4948: real time     67.1039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7288395E-03  (-0.5860556E-03)
 number of electron      15.0000000 magnetization      -0.2744453
 augmentation part        0.0014372 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.37697461
  -Hartree energ DENC   =      -757.73487736
  -exchange      EXHF   =        33.69778418
  -V(xc)+E(xc)   XCENC  =       -83.42469123
  PAW double counting   =    100760.28705316  -100659.34891305
  entropy T*S    EENTRO =         0.00182180
  eigenvalues    EBANDS =       -36.37699156
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94046163 eV

  energy without entropy =      -13.94228344  energy(sigma->0) =      -13.94106890
  exchange ACFDT corr.  =        -0.00173444  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7290
    SETDIJ:  cpu time      1.2451: real time      1.2509
    TRIAL :  cpu time     64.4508: real time     65.0488
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1292: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.5499: real time     67.1621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3990247E-03  (-0.7699053E-03)
 number of electron      15.0000000 magnetization      -0.2744628
 augmentation part        0.0014377 magnetization       0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.37697461
  -Hartree energ DENC   =      -757.48432007
  -exchange      EXHF   =        33.69698205
  -V(xc)+E(xc)   XCENC  =       -83.42500170
  PAW double counting   =    100757.26709925  -100656.32891079
  entropy T*S    EENTRO =         0.00181966
  eigenvalues    EBANDS =       -36.62689006
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94086066 eV

  energy without entropy =      -13.94268032  energy(sigma->0) =      -13.94146721
  exchange ACFDT corr.  =        -0.00172753  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7293
    SETDIJ:  cpu time      1.2472: real time      1.2535
    TRIAL :  cpu time     64.3207: real time     64.9172
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     66.4224: real time     67.0330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3459908E-04  (-0.4022197E-03)
 number of electron      15.0000000 magnetization      -0.2744989
 augmentation part        0.0014373 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.37697461
  -Hartree energ DENC   =      -757.62550786
  -exchange      EXHF   =        33.69729258
  -V(xc)+E(xc)   XCENC  =       -83.42488617
  PAW double counting   =    100759.21331445  -100658.27514588
  entropy T*S    EENTRO =         0.00181388
  eigenvalues    EBANDS =       -36.48607170
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94082606 eV

  energy without entropy =      -13.94263994  energy(sigma->0) =      -13.94143069
  exchange ACFDT corr.  =        -0.00173050  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7300
    SETDIJ:  cpu time      1.2475: real time      1.2531
    TRIAL :  cpu time     64.5478: real time     65.1456
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1295: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.6508: real time     67.2622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2308537E-03  (-0.8156189E-04)
 number of electron      15.0000000 magnetization      -0.2745022
 augmentation part        0.0014367 magnetization       0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.37697461
  -Hartree energ DENC   =      -757.81869843
  -exchange      EXHF   =        33.69780715
  -V(xc)+E(xc)   XCENC  =       -83.42469210
  PAW double counting   =    100761.55554493  -100660.61739934
  entropy T*S    EENTRO =         0.00181295
  eigenvalues    EBANDS =       -36.29379186
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94105691 eV

  energy without entropy =      -13.94286986  energy(sigma->0) =      -13.94166123
  exchange ACFDT corr.  =        -0.00173599  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7295
    SETDIJ:  cpu time      1.2447: real time      1.2504
    TRIAL :  cpu time     64.4818: real time     65.0774
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1295: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.5811: real time     67.1905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6578183E-04  (-0.1641307E-03)
 number of electron      15.0000000 magnetization      -0.2744858
 augmentation part        0.0014365 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.37697461
  -Hartree energ DENC   =      -757.83959613
  -exchange      EXHF   =        33.69790599
  -V(xc)+E(xc)   XCENC  =       -83.42465862
  PAW double counting   =    100761.51822420  -100660.58008029
  entropy T*S    EENTRO =         0.00181529
  eigenvalues    EBANDS =       -36.27295809
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94099113 eV

  energy without entropy =      -13.94280642  energy(sigma->0) =      -13.94159623
  exchange ACFDT corr.  =        -0.00173664  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7286
    SETDIJ:  cpu time      1.2444: real time      1.2505
    TRIAL :  cpu time     64.5772: real time     65.1772
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1293: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     66.6757: real time     67.2893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8293039E-04  (-0.1089047E-05)
 number of electron      15.0000000 magnetization      -0.2744755
 augmentation part        0.0014363 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.37697461
  -Hartree energ DENC   =      -757.75021906
  -exchange      EXHF   =        33.69770900
  -V(xc)+E(xc)   XCENC  =       -83.42473905
  PAW double counting   =    100760.20309408  -100659.26494433
  entropy T*S    EENTRO =         0.00181668
  eigenvalues    EBANDS =       -36.36214884
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107406 eV

  energy without entropy =      -13.94289074  energy(sigma->0) =      -13.94167962
  exchange ACFDT corr.  =        -0.00173400  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7291
    SETDIJ:  cpu time      1.2454: real time      1.2510
    TRIAL :  cpu time     64.8496: real time     65.4462
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1298: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.9494: real time     67.5597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2196139E-04  (-0.5043390E-04)
 number of electron      15.0000000 magnetization      -0.2744803
 augmentation part        0.0014361 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.37697461
  -Hartree energ DENC   =      -757.69774047
  -exchange      EXHF   =        33.69759784
  -V(xc)+E(xc)   XCENC  =       -83.42478460
  PAW double counting   =    100759.50767980  -100658.56952724
  entropy T*S    EENTRO =         0.00181568
  eigenvalues    EBANDS =       -36.41445298
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94105210 eV

  energy without entropy =      -13.94286778  energy(sigma->0) =      -13.94165733
  exchange ACFDT corr.  =        -0.00173247  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7291
    SETDIJ:  cpu time      1.2467: real time      1.2523
    TRIAL :  cpu time     64.7829: real time     65.3819
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1287: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     66.8830: real time     67.4954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095602E-04  ( 0.6737100E-06)
 number of electron      15.0000000 magnetization      -0.2744871
 augmentation part        0.0014360 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.37697461
  -Hartree energ DENC   =      -757.71943317
  -exchange      EXHF   =        33.69767109
  -V(xc)+E(xc)   XCENC  =       -83.42475720
  PAW double counting   =    100759.88459912  -100658.94644992
  entropy T*S    EENTRO =         0.00181452
  eigenvalues    EBANDS =       -36.39287751
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107306 eV

  energy without entropy =      -13.94288757  energy(sigma->0) =      -13.94167790
  exchange ACFDT corr.  =        -0.00173327  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7296
    SETDIJ:  cpu time      1.2458: real time      1.2516
    TRIAL :  cpu time     64.5186: real time     65.1172
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1293: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     66.6191: real time     67.2316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3473848E-05  (-0.1321075E-04)
 number of electron      15.0000000 magnetization      -0.2744879
 augmentation part        0.0014361 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.37697461
  -Hartree energ DENC   =      -757.75769529
  -exchange      EXHF   =        33.69777418
  -V(xc)+E(xc)   XCENC  =       -83.42471747
  PAW double counting   =    100760.57473916  -100659.63659482
  entropy T*S    EENTRO =         0.00181437
  eigenvalues    EBANDS =       -36.35474872
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106958 eV

  energy without entropy =      -13.94288395  energy(sigma->0) =      -13.94167437
  exchange ACFDT corr.  =        -0.00173442  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7294
    SETDIJ:  cpu time      1.2410: real time      1.2466
    TRIAL :  cpu time     64.9596: real time     65.5643
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.2167: real time     64.7860
    CHARGE:  cpu time      0.1290: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time    131.2711: real time    132.4587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3793524E-05  (-0.3546643E-06)
 number of electron      15.0000000 magnetization      -0.2744849
 augmentation part        0.0014363 magnetization       0.0000042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.37697461
  -Hartree energ DENC   =      -757.76526331
  -exchange      EXHF   =        33.69773605
  -V(xc)+E(xc)   XCENC  =       -83.42471209
  PAW double counting   =    100760.87954311  -100659.94139705
  entropy T*S    EENTRO =         0.00181477
  eigenvalues    EBANDS =       -36.34720560
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107338 eV

  energy without entropy =      -13.94288815  energy(sigma->0) =      -13.94167830
  exchange ACFDT corr.  =        -0.00173460  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9228


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7937       2 -69.7067       3 -69.8298       4 -69.7153       5 -69.8072
 
 
 
 E-fermi :   3.2192     XC(G=0):  -5.0743     alpha+bet : -8.9779

 Fermi energy:         3.2192215331

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0489      1.00000
      2     -10.0712      1.00000
      3      -8.6375      1.00000
      4      -6.6279      1.00000
      5      -4.0502      1.00000
      6      -1.3696      1.00000
      7       2.0086      1.00000
      8       4.9132     -0.00000
      9       5.4348     -0.00000
     10       7.9917     -0.00000
     11       8.1401     -0.00000
     12      11.9759      0.00000
     13      12.3085      0.00000
     14      15.8910      0.00000
     15      15.8910      0.00000
     16      15.8910      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4379      1.00000
      2      -9.4585      1.00000
      3      -8.0215      1.00000
      4      -6.0047      1.00000
      5      -3.4117      1.00000
      6      -0.7457      1.00000
      7       2.6305      1.00013
      8       5.4405     -0.00000
      9       5.9448     -0.00000
     10       8.4508     -0.00000
     11       8.5914     -0.00000
     12      10.4882      0.00000
     13      11.0882      0.00000
     14      12.2694      0.00000
     15      12.4749      0.00000
     16      12.9290      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4379      1.00000
      2      -9.4585      1.00000
      3      -8.0215      1.00000
      4      -6.0047      1.00000
      5      -3.4117      1.00000
      6      -0.7457      1.00000
      7       2.6305      1.00013
      8       5.4405     -0.00000
      9       5.9448     -0.00000
     10       8.4508     -0.00000
     11       8.5914     -0.00000
     12      10.4882      0.00000
     13      11.0882      0.00000
     14      12.2694      0.00000
     15      12.4749      0.00000
     16      12.9290      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4379      1.00000
      2      -9.4585      1.00000
      3      -8.0215      1.00000
      4      -6.0047      1.00000
      5      -3.4117      1.00000
      6      -0.7457      1.00000
      7       2.6305      1.00013
      8       5.4405     -0.00000
      9       5.9448     -0.00000
     10       8.4508     -0.00000
     11       8.5914     -0.00000
     12      10.4882      0.00000
     13      11.0882      0.00000
     14      12.2694      0.00000
     15      12.4749      0.00000
     16      12.9290      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6041      1.00000
      2      -7.6190      1.00000
      3      -6.1728      1.00000
      4      -4.1396      1.00000
      5      -1.5279      1.00000
      6       1.0573      1.00000
      7       3.7992     -0.00017
      8       4.7148     -0.00000
      9       5.4389     -0.00000
     10       6.5473     -0.00000
     11       7.2082     -0.00000
     12       7.5258     -0.00000
     13       8.4109     -0.00000
     14       9.9610      0.00000
     15      10.2346      0.00000
     16      10.5853      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6041      1.00000
      2      -7.6190      1.00000
      3      -6.1728      1.00000
      4      -4.1396      1.00000
      5      -1.5279      1.00000
      6       1.0573      1.00000
      7       3.7992     -0.00017
      8       4.7148     -0.00000
      9       5.4389     -0.00000
     10       6.5473     -0.00000
     11       7.2082     -0.00000
     12       7.5258     -0.00000
     13       8.4109     -0.00000
     14       9.9610      0.00000
     15      10.2346      0.00000
     16      10.5853      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6041      1.00000
      2      -7.6190      1.00000
      3      -6.1728      1.00000
      4      -4.1396      1.00000
      5      -1.5279      1.00000
      6       1.0573      1.00000
      7       3.7992     -0.00017
      8       4.7148     -0.00000
      9       5.4389     -0.00000
     10       6.5473     -0.00000
     11       7.2082     -0.00000
     12       7.5258     -0.00000
     13       8.4109     -0.00000
     14       9.9610      0.00000
     15      10.2346      0.00000
     16      10.5853      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5369      1.00000
      2      -4.5448      1.00000
      3      -3.0995      1.00000
      4      -1.2627      1.00000
      5      -1.1402      1.00000
      6      -0.2890      1.00000
      7       1.0935      1.00000
      8       2.0946      1.00000
      9       3.4221     -0.02599
     10       4.2238     -0.00000
     11       5.8431     -0.00000
     12       7.2609     -0.00000
     13       8.0859     -0.00000
     14       9.6182      0.00000
     15      10.0230      0.00000
     16      10.5060      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5369      1.00000
      2      -4.5448      1.00000
      3      -3.0995      1.00000
      4      -1.2627      1.00000
      5      -1.1402      1.00000
      6      -0.2890      1.00000
      7       1.0935      1.00000
      8       2.0946      1.00000
      9       3.4221     -0.02599
     10       4.2238     -0.00000
     11       5.8431     -0.00000
     12       7.2609     -0.00000
     13       8.0858     -0.00000
     14       9.6182      0.00000
     15      10.0230      0.00000
     16      10.2619      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5369      1.00000
      2      -4.5448      1.00000
      3      -3.0995      1.00000
      4      -1.2627      1.00000
      5      -1.1402      1.00000
      6      -0.2890      1.00000
      7       1.0935      1.00000
      8       2.0946      1.00000
      9       3.4221     -0.02599
     10       4.2238     -0.00000
     11       5.8431     -0.00000
     12       7.2609     -0.00000
     13       8.0858     -0.00000
     14       9.6182      0.00000
     15      10.0230      0.00000
     16      10.2126      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2159      1.00000
      2      -8.2330      1.00000
      3      -6.7897      1.00000
      4      -4.7610      1.00000
      5      -2.1477      1.00000
      6       0.4792      1.00000
      7       3.7648     -0.00040
      8       6.2817     -0.00000
      9       6.8702     -0.00000
     10       7.7211     -0.00000
     11       7.8429     -0.00000
     12       8.4367     -0.00000
     13       8.6312     -0.00000
     14       9.4887      0.00000
     15       9.7530      0.00000
     16       9.8048      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2159      1.00000
      2      -8.2330      1.00000
      3      -6.7897      1.00000
      4      -4.7610      1.00000
      5      -2.1477      1.00000
      6       0.4792      1.00000
      7       3.7648     -0.00040
      8       6.2817     -0.00000
      9       6.8702     -0.00000
     10       7.7211     -0.00000
     11       7.8429     -0.00000
     12       8.4367     -0.00000
     13       8.6312     -0.00000
     14       9.4887      0.00000
     15       9.7530      0.00000
     16       9.8023      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2159      1.00000
      2      -8.2330      1.00000
      3      -6.7897      1.00000
      4      -4.7610      1.00000
      5      -2.1477      1.00000
      6       0.4792      1.00000
      7       3.7648     -0.00040
      8       6.2817     -0.00000
      9       6.8702     -0.00000
     10       7.7211     -0.00000
     11       7.8429     -0.00000
     12       8.4368     -0.00000
     13       8.6312     -0.00000
     14       9.4887      0.00000
     15       9.7530      0.00000
     16       9.8041      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7680      1.00000
      2      -5.7789      1.00000
      3      -4.3282      1.00000
      4      -2.2972      1.00000
      5       0.2312      1.00000
      6       1.6810      1.00000
      7       2.5496      1.00001
      8       3.4014     -0.01258
      9       4.3409     -0.00000
     10       5.5355     -0.00000
     11       6.0888     -0.00000
     12       6.4412     -0.00000
     13       7.0876     -0.00000
     14       8.1580     -0.00000
     15       8.6910      0.00000
     16       9.0482      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7680      1.00000
      2      -5.7789      1.00000
      3      -4.3282      1.00000
      4      -2.2972      1.00000
      5       0.2312      1.00000
      6       1.6810      1.00000
      7       2.5496      1.00001
      8       3.4014     -0.01258
      9       4.3409     -0.00000
     10       5.5355     -0.00000
     11       6.0888     -0.00000
     12       6.4412     -0.00000
     13       7.0876     -0.00000
     14       8.1580     -0.00000
     15       8.6913      0.00000
     16       9.0482      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7680      1.00000
      2      -5.7789      1.00000
      3      -4.3282      1.00000
      4      -2.2972      1.00000
      5       0.2312      1.00000
      6       1.6810      1.00000
      7       2.5496      1.00001
      8       3.4014     -0.01258
      9       4.3409     -0.00000
     10       5.5355     -0.00000
     11       6.0888     -0.00000
     12       6.4412     -0.00000
     13       7.0876     -0.00000
     14       8.1580     -0.00000
     15       8.6917      0.00000
     16       9.0482      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7680      1.00000
      2      -5.7789      1.00000
      3      -4.3282      1.00000
      4      -2.2972      1.00000
      5       0.2312      1.00000
      6       1.6810      1.00000
      7       2.5496      1.00001
      8       3.4014     -0.01258
      9       4.3409     -0.00000
     10       5.5355     -0.00000
     11       6.0888     -0.00000
     12       6.4412     -0.00000
     13       7.0876     -0.00000
     14       8.1580     -0.00000
     15       8.6910      0.00000
     16       9.0482      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7680      1.00000
      2      -5.7789      1.00000
      3      -4.3282      1.00000
      4      -2.2972      1.00000
      5       0.2312      1.00000
      6       1.6810      1.00000
      7       2.5496      1.00001
      8       3.4014     -0.01258
      9       4.3409     -0.00000
     10       5.5355     -0.00000
     11       6.0888     -0.00000
     12       6.4412     -0.00000
     13       7.0876     -0.00000
     14       8.1580     -0.00000
     15       8.6910      0.00000
     16       9.0482      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7680      1.00000
      2      -5.7789      1.00000
      3      -4.3282      1.00000
      4      -2.2972      1.00000
      5       0.2312      1.00000
      6       1.6810      1.00000
      7       2.5496      1.00001
      8       3.4014     -0.01258
      9       4.3409     -0.00000
     10       5.5355     -0.00000
     11       6.0888     -0.00000
     12       6.4412     -0.00000
     13       7.0876     -0.00000
     14       8.1580     -0.00000
     15       8.6912      0.00000
     16       9.0482      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1025      1.00000
      2      -3.0663      1.00000
      3      -2.1248      1.00000
      4      -2.0895      1.00000
      5      -0.9333      1.00000
      6      -0.4939      1.00000
      7       1.1317      1.00000
      8       1.9954      1.00000
      9       3.9467     -0.00000
     10       4.1201     -0.00000
     11       5.1988     -0.00000
     12       6.2188     -0.00000
     13       6.5183     -0.00000
     14       6.9721     -0.00000
     15       7.8164     -0.00000
     16       9.2511      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1025      1.00000
      2      -3.0663      1.00000
      3      -2.1248      1.00000
      4      -2.0895      1.00000
      5      -0.9333      1.00000
      6      -0.4939      1.00000
      7       1.1317      1.00000
      8       1.9954      1.00000
      9       3.9467     -0.00000
     10       4.1201     -0.00000
     11       5.1988     -0.00000
     12       6.2188     -0.00000
     13       6.5183     -0.00000
     14       6.9721     -0.00000
     15       7.8164     -0.00000
     16       9.2511      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1025      1.00000
      2      -3.0663      1.00000
      3      -2.1248      1.00000
      4      -2.0895      1.00000
      5      -0.9333      1.00000
      6      -0.4939      1.00000
      7       1.1317      1.00000
      8       1.9954      1.00000
      9       3.9467     -0.00000
     10       4.1201     -0.00000
     11       5.1988     -0.00000
     12       6.2188     -0.00000
     13       6.5183     -0.00000
     14       6.9721     -0.00000
     15       7.8164     -0.00000
     16       9.2511      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7019      1.00000
      2      -2.7220      1.00000
      3      -1.3017      1.00000
      4       0.4755      1.00000
      5       0.5705      1.00000
      6       0.5897      1.00000
      7       1.3420      1.00000
      8       1.5657      1.00000
      9       2.7617      1.00281
     10       2.8425      1.01129
     11       4.3163     -0.00000
     12       4.9759     -0.00000
     13       5.6791     -0.00000
     14       6.0096     -0.00000
     15       7.6912     -0.00000
     16       7.7002     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7019      1.00000
      2      -2.7220      1.00000
      3      -1.3017      1.00000
      4       0.4755      1.00000
      5       0.5705      1.00000
      6       0.5897      1.00000
      7       1.3420      1.00000
      8       1.5657      1.00000
      9       2.7617      1.00281
     10       2.8425      1.01129
     11       4.3163     -0.00000
     12       4.9759     -0.00000
     13       5.6791     -0.00000
     14       6.0096     -0.00000
     15       7.6912     -0.00000
     16       7.7002     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7019      1.00000
      2      -2.7220      1.00000
      3      -1.3017      1.00000
      4       0.4755      1.00000
      5       0.5705      1.00000
      6       0.5897      1.00000
      7       1.3420      1.00000
      8       1.5657      1.00000
      9       2.7617      1.00281
     10       2.8425      1.01129
     11       4.3163     -0.00000
     12       4.9759     -0.00000
     13       5.6791     -0.00000
     14       6.0096     -0.00000
     15       7.6912     -0.00000
     16       7.7002     -0.00000
 Fermi energy:         3.2192215331

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1381      1.00000
      2     -10.2033      1.00000
      3      -8.7355      1.00000
      4      -6.7466      1.00000
      5      -4.1627      1.00000
      6      -1.5819      1.00000
      7       1.9150      1.00000
      8       4.8427     -0.00000
      9       5.4087     -0.00000
     10       7.9493     -0.00000
     11       8.0879     -0.00000
     12      11.9206      0.00000
     13      12.2672      0.00000
     14      15.8292      0.00000
     15      15.8359      0.00000
     16      15.8421      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5280      1.00000
      2      -9.5928      1.00000
      3      -8.1212      1.00000
      4      -6.1268      1.00000
      5      -3.5284      1.00000
      6      -0.9687      1.00000
      7       2.5331      1.00001
      8       5.3661     -0.00000
      9       5.9188     -0.00000
     10       8.4046     -0.00000
     11       8.5446     -0.00000
     12      10.4140      0.00000
     13      10.9726      0.00000
     14      12.1992      0.00000
     15      12.4132      0.00000
     16      12.8770      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5280      1.00000
      2      -9.5928      1.00000
      3      -8.1212      1.00000
      4      -6.1268      1.00000
      5      -3.5284      1.00000
      6      -0.9687      1.00000
      7       2.5331      1.00001
      8       5.3661     -0.00000
      9       5.9188     -0.00000
     10       8.4046     -0.00000
     11       8.5446     -0.00000
     12      10.4140      0.00000
     13      10.9726      0.00000
     14      12.1992      0.00000
     15      12.4132      0.00000
     16      12.8770      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5280      1.00000
      2      -9.5928      1.00000
      3      -8.1212      1.00000
      4      -6.1268      1.00000
      5      -3.5284      1.00000
      6      -0.9687      1.00000
      7       2.5331      1.00001
      8       5.3661     -0.00000
      9       5.9188     -0.00000
     10       8.4046     -0.00000
     11       8.5446     -0.00000
     12      10.4140      0.00000
     13      10.9726      0.00000
     14      12.1992      0.00000
     15      12.4132      0.00000
     16      12.8770      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6968      1.00000
      2      -7.7603      1.00000
      3      -6.2763      1.00000
      4      -4.2687      1.00000
      5      -1.6472      1.00000
      6       0.8330      1.00000
      7       3.7143     -0.00134
      8       4.5439     -0.00000
      9       5.2929     -0.00000
     10       6.4594     -0.00000
     11       7.1226     -0.00000
     12       7.4878     -0.00000
     13       8.3052     -0.00000
     14       9.9157      0.00000
     15      10.1557      0.00000
     16      10.5288      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6968      1.00000
      2      -7.7603      1.00000
      3      -6.2763      1.00000
      4      -4.2687      1.00000
      5      -1.6472      1.00000
      6       0.8330      1.00000
      7       3.7143     -0.00134
      8       4.5439     -0.00000
      9       5.2929     -0.00000
     10       6.4594     -0.00000
     11       7.1226     -0.00000
     12       7.4878     -0.00000
     13       8.3052     -0.00000
     14       9.9157      0.00000
     15      10.1557      0.00000
     16      10.5288      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6968      1.00000
      2      -7.7603      1.00000
      3      -6.2763      1.00000
      4      -4.2687      1.00000
      5      -1.6472      1.00000
      6       0.8330      1.00000
      7       3.7143     -0.00134
      8       4.5439     -0.00000
      9       5.2929     -0.00000
     10       6.4594     -0.00000
     11       7.1226     -0.00000
     12       7.4878     -0.00000
     13       8.3052     -0.00000
     14       9.9157      0.00000
     15      10.1557      0.00000
     16      10.5288      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6348      1.00000
      2      -4.6994      1.00000
      3      -3.2056      1.00000
      4      -1.3654      1.00000
      5      -1.2601      1.00000
      6      -0.4372      1.00000
      7       1.0113      1.00000
      8       1.8988      1.00000
      9       3.2741      0.28155
     10       3.9842     -0.00000
     11       5.7292     -0.00000
     12       7.1631     -0.00000
     13       7.9182     -0.00000
     14       9.5494      0.00000
     15       9.9916      0.00000
     16      10.1112      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6348      1.00000
      2      -4.6994      1.00000
      3      -3.2056      1.00000
      4      -1.3654      1.00000
      5      -1.2601      1.00000
      6      -0.4372      1.00000
      7       1.0113      1.00000
      8       1.8988      1.00000
      9       3.2741      0.28155
     10       3.9842     -0.00000
     11       5.7292     -0.00000
     12       7.1631     -0.00000
     13       7.9182     -0.00000
     14       9.5494      0.00000
     15       9.9916      0.00000
     16      10.1113      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6348      1.00000
      2      -4.6994      1.00000
      3      -3.2056      1.00000
      4      -1.3654      1.00000
      5      -1.2601      1.00000
      6      -0.4372      1.00000
      7       1.0113      1.00000
      8       1.8988      1.00000
      9       3.2741      0.28155
     10       3.9842     -0.00000
     11       5.7292     -0.00000
     12       7.1631     -0.00000
     13       7.9182     -0.00000
     14       9.5494      0.00000
     15       9.9916      0.00000
     16      10.1176      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3076      1.00000
      2      -8.3716      1.00000
      3      -6.8921      1.00000
      4      -4.8884      1.00000
      5      -2.2691      1.00000
      6       0.2439      1.00000
      7       3.6619     -0.00383
      8       6.1889     -0.00000
      9       6.8500     -0.00000
     10       7.6460     -0.00000
     11       7.7718     -0.00000
     12       8.2916     -0.00000
     13       8.4874     -0.00000
     14       9.4181      0.00000
     15       9.6907      0.00000
     16       9.7374      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3076      1.00000
      2      -8.3716      1.00000
      3      -6.8921      1.00000
      4      -4.8884      1.00000
      5      -2.2691      1.00000
      6       0.2439      1.00000
      7       3.6619     -0.00383
      8       6.1889     -0.00000
      9       6.8500     -0.00000
     10       7.6459     -0.00000
     11       7.7718     -0.00000
     12       8.2916     -0.00000
     13       8.4874     -0.00000
     14       9.4181      0.00000
     15       9.6907      0.00000
     16       9.7376      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3076      1.00000
      2      -8.3716      1.00000
      3      -6.8921      1.00000
      4      -4.8884      1.00000
      5      -2.2691      1.00000
      6       0.2439      1.00000
      7       3.6619     -0.00383
      8       6.1889     -0.00000
      9       6.8500     -0.00000
     10       7.6459     -0.00000
     11       7.7718     -0.00000
     12       8.2916     -0.00000
     13       8.4874     -0.00000
     14       9.4181      0.00000
     15       9.6907      0.00000
     16       9.7417      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8628      1.00000
      2      -5.9261      1.00000
      3      -4.4325      1.00000
      4      -2.4257      1.00000
      5       0.1285      1.00000
      6       1.5985      1.00000
      7       2.4214      1.00000
      8       3.0784      0.96274
      9       4.2340     -0.00000
     10       5.4486     -0.00000
     11       5.9632     -0.00000
     12       6.3063     -0.00000
     13       6.9722     -0.00000
     14       8.0861     -0.00000
     15       8.5763     -0.00000
     16       9.0130      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8628      1.00000
      2      -5.9261      1.00000
      3      -4.4325      1.00000
      4      -2.4257      1.00000
      5       0.1285      1.00000
      6       1.5985      1.00000
      7       2.4214      1.00000
      8       3.0784      0.96274
      9       4.2340     -0.00000
     10       5.4486     -0.00000
     11       5.9632     -0.00000
     12       6.3063     -0.00000
     13       6.9722     -0.00000
     14       8.0861     -0.00000
     15       8.5769     -0.00000
     16       9.0131      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8628      1.00000
      2      -5.9261      1.00000
      3      -4.4325      1.00000
      4      -2.4257      1.00000
      5       0.1285      1.00000
      6       1.5985      1.00000
      7       2.4214      1.00000
      8       3.0784      0.96274
      9       4.2340     -0.00000
     10       5.4486     -0.00000
     11       5.9632     -0.00000
     12       6.3063     -0.00000
     13       6.9722     -0.00000
     14       8.0861     -0.00000
     15       8.5767     -0.00000
     16       9.0131      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8628      1.00000
      2      -5.9261      1.00000
      3      -4.4325      1.00000
      4      -2.4257      1.00000
      5       0.1285      1.00000
      6       1.5985      1.00000
      7       2.4214      1.00000
      8       3.0784      0.96274
      9       4.2340     -0.00000
     10       5.4486     -0.00000
     11       5.9632     -0.00000
     12       6.3063     -0.00000
     13       6.9722     -0.00000
     14       8.0861     -0.00000
     15       8.5772     -0.00000
     16       9.0130      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8628      1.00000
      2      -5.9261      1.00000
      3      -4.4325      1.00000
      4      -2.4257      1.00000
      5       0.1285      1.00000
      6       1.5985      1.00000
      7       2.4214      1.00000
      8       3.0784      0.96274
      9       4.2340     -0.00000
     10       5.4486     -0.00000
     11       5.9632     -0.00000
     12       6.3063     -0.00000
     13       6.9722     -0.00000
     14       8.0861     -0.00000
     15       8.5762     -0.00000
     16       9.0131      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8628      1.00000
      2      -5.9261      1.00000
      3      -4.4325      1.00000
      4      -2.4257      1.00000
      5       0.1285      1.00000
      6       1.5985      1.00000
      7       2.4214      1.00000
      8       3.0784      0.96274
      9       4.2340     -0.00000
     10       5.4486     -0.00000
     11       5.9632     -0.00000
     12       6.3063     -0.00000
     13       6.9722     -0.00000
     14       8.0861     -0.00000
     15       8.5764     -0.00000
     16       9.0131      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2057      1.00000
      2      -3.1581      1.00000
      3      -2.2752      1.00000
      4      -2.2561      1.00000
      5      -1.0342      1.00000
      6      -0.5940      1.00000
      7       1.0604      1.00000
      8       1.7939      1.00000
      9       3.8344     -0.00006
     10       4.0133     -0.00000
     11       5.1099     -0.00000
     12       6.0811     -0.00000
     13       6.2952     -0.00000
     14       6.7463     -0.00000
     15       7.7326     -0.00000
     16       9.1496      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2057      1.00000
      2      -3.1581      1.00000
      3      -2.2752      1.00000
      4      -2.2561      1.00000
      5      -1.0342      1.00000
      6      -0.5940      1.00000
      7       1.0604      1.00000
      8       1.7939      1.00000
      9       3.8344     -0.00006
     10       4.0133     -0.00000
     11       5.1099     -0.00000
     12       6.0811     -0.00000
     13       6.2952     -0.00000
     14       6.7463     -0.00000
     15       7.7326     -0.00000
     16       9.1492      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2057      1.00000
      2      -3.1581      1.00000
      3      -2.2752      1.00000
      4      -2.2561      1.00000
      5      -1.0342      1.00000
      6      -0.5940      1.00000
      7       1.0604      1.00000
      8       1.7939      1.00000
      9       3.8344     -0.00006
     10       4.0133     -0.00000
     11       5.1099     -0.00000
     12       6.0811     -0.00000
     13       6.2952     -0.00000
     14       6.7463     -0.00000
     15       7.7326     -0.00000
     16       9.1494      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7970      1.00000
      2      -2.8719      1.00000
      3      -1.4028      1.00000
      4       0.3706      1.00000
      5       0.4842      1.00000
      6       0.4936      1.00000
      7       1.2313      1.00000
      8       1.4256      1.00000
      9       2.6810      1.00047
     10       2.7423      1.00187
     11       4.1351     -0.00000
     12       4.8639     -0.00000
     13       5.5278     -0.00000
     14       5.7809     -0.00000
     15       7.5698     -0.00000
     16       7.5947     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7970      1.00000
      2      -2.8719      1.00000
      3      -1.4028      1.00000
      4       0.3706      1.00000
      5       0.4842      1.00000
      6       0.4936      1.00000
      7       1.2313      1.00000
      8       1.4256      1.00000
      9       2.6810      1.00047
     10       2.7423      1.00187
     11       4.1351     -0.00000
     12       4.8639     -0.00000
     13       5.5278     -0.00000
     14       5.7809     -0.00000
     15       7.5698     -0.00000
     16       7.5947     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7970      1.00000
      2      -2.8719      1.00000
      3      -1.4028      1.00000
      4       0.3706      1.00000
      5       0.4842      1.00000
      6       0.4936      1.00000
      7       1.2313      1.00000
      8       1.4256      1.00000
      9       2.6810      1.00047
     10       2.7423      1.00187
     11       4.1351     -0.00000
     12       4.8639     -0.00000
     13       5.5278     -0.00000
     14       5.7809     -0.00000
     15       7.5698     -0.00000
     16       7.5947     -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
  8.063  13.764   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.764  23.489   0.000  -0.005  -0.000   0.000  -0.014  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.008  -0.014  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 13.766  23.493  -0.000  -0.006  -0.000  -0.000  -0.017  -0.000
 -0.000  -0.000   1.881  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.006  -0.000   1.881  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.763  -0.000   0.000
 -0.010  -0.017  -0.000   5.471  -0.000  -0.000  15.770  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.321 -61.604  -0.000   0.239   0.000   0.000  -0.077  -0.000
-61.604  32.909   0.000  -0.136  -0.000  -0.000   0.042   0.000
 -0.000   0.000   2.143   0.000  -0.000  -0.332  -0.000   0.000
  0.239  -0.136   0.000   1.743   0.000  -0.000  -0.268  -0.000
  0.000  -0.000  -0.000   0.000   2.143   0.000  -0.000  -0.332
  0.000  -0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.077   0.042  -0.000  -0.268  -0.000   0.000   0.041   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
 -2.250   1.189   0.000   0.451   0.000  -0.000  -0.064  -0.000
  1.189  -0.628  -0.000  -0.239  -0.000   0.000   0.034   0.000
  0.000  -0.000  -0.012  -0.000  -0.000   0.002   0.000   0.000
  0.451  -0.239  -0.000  -0.053  -0.000   0.000   0.008   0.000
  0.000  -0.000  -0.000  -0.000  -0.012   0.000   0.000   0.002
 -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000
 -0.064   0.034   0.000   0.008   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.002  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0019
    FORHF :  cpu time     44.7169: real time     45.0580
    FORNL :  cpu time      0.3879: real time      0.3933
    FORCOR:  cpu time      1.9530: real time      1.9650
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.145E-06 -.111E-05 0.190E+03   0.516E-13 0.304E-13 -.189E+03   -.839E-07 0.137E-05 -.188E+01
   0.102E-05 -.528E-07 0.941E+02   0.123E-14 0.982E-15 -.947E+02   -.133E-05 -.396E-06 0.594E+00
   -.154E-06 -.315E-06 -.588E-01   -.163E-12 -.954E-13 0.518E-01   0.956E-07 0.263E-06 0.366E-02
   -.888E-06 0.180E-05 -.942E+02   0.152E-12 0.969E-13 0.948E+02   0.105E-05 -.219E-05 -.580E+00
   -.558E-07 -.126E-06 -.190E+03   -.510E-13 -.298E-13 0.189E+03   -.477E-07 0.845E-07 0.186E+01
 -----------------------------------------------------------------------------------------------
   -.513E-07 0.156E-06 -.152E-01   -.971E-14 0.313E-14 0.000E+00   -.317E-06 -.868E-06 -.119E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000000     -0.008407
      0.00000      0.00000      2.27249        -0.000000     -0.000000      0.003355
      1.42873      0.82488      4.54794        -0.000000     -0.000000     -0.000220
      2.85746      1.64976      6.82413         0.000001      0.000000     -0.000215
      0.00000      0.00000      9.09966         0.000000      0.000000      0.005486
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.016450


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94107338 eV

  energy  without entropy=      -13.94288815  energy(sigma->0) =      -13.94167830
 
 d Force = 0.1836141E-05[ 0.669E-06, 0.300E-05]  d Energy = 0.1959052E-05-0.123E-06
 d Force = 0.2370044E-01[ 0.237E-01, 0.237E-01]  d Ewald  = 0.2370044E-01-0.114E-12


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


    POTLOK:  cpu time      1.9688: real time      1.9813


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.200E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0509
 eigenvalue spectrum of G is  1.1106  2.9912


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


    WAVPRE:  cpu time      1.2129: real time      1.2712
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0324: real time      0.0325
    POTLOK:  cpu time      1.9681: real time      1.9811
    EDDIAG:  cpu time     64.0365: real time     64.6037
    CHARGE:  cpu time      0.1299: real time      0.1313
 writing wavefunctions
     LOOP+:  cpu time    914.4630: real time    923.7783


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


    POTLOK:  cpu time      0.7261: real time      0.7326
    SETDIJ:  cpu time      1.2460: real time      1.2516
    TRIAL :  cpu time     64.6890: real time     65.2807
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1295: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     66.7955: real time     67.4020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3659629E-03  (-0.1269302E-02)
 number of electron      15.0000000 magnetization      -0.2745225
 augmentation part        0.0014372 magnetization       0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40037133
  -Hartree energ DENC   =      -757.73197736
  -exchange      EXHF   =        33.69757672
  -V(xc)+E(xc)   XCENC  =       -83.42479519
  PAW double counting   =    100761.54688803  -100660.60873135
  entropy T*S    EENTRO =         0.00180461
  eigenvalues    EBANDS =       -36.40322571
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94070362 eV

  energy without entropy =      -13.94250823  energy(sigma->0) =      -13.94130516
  exchange ACFDT corr.  =        -0.00174315  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7286
    SETDIJ:  cpu time      1.2455: real time      1.2514
    TRIAL :  cpu time     64.4356: real time     65.0338
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1294: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     66.5352: real time     67.1469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1772210E-03  (-0.1872978E-03)
 number of electron      15.0000000 magnetization      -0.2745326
 augmentation part        0.0014368 magnetization       0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40037133
  -Hartree energ DENC   =      -757.77305336
  -exchange      EXHF   =        33.69767301
  -V(xc)+E(xc)   XCENC  =       -83.42475998
  PAW double counting   =    100761.82953917  -100660.89139031
  entropy T*S    EENTRO =         0.00180267
  eigenvalues    EBANDS =       -36.36244956
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94088084 eV

  energy without entropy =      -13.94268351  energy(sigma->0) =      -13.94148173
  exchange ACFDT corr.  =        -0.00174452  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7291
    SETDIJ:  cpu time      1.2462: real time      1.2518
    TRIAL :  cpu time     64.4554: real time     65.0523
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     66.5557: real time     67.1661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1416178E-03  (-0.2267042E-03)
 number of electron      15.0000000 magnetization      -0.2745361
 augmentation part        0.0014364 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40037133
  -Hartree energ DENC   =      -757.79082367
  -exchange      EXHF   =        33.69770747
  -V(xc)+E(xc)   XCENC  =       -83.42474783
  PAW double counting   =    100761.72670430  -100660.78854577
  entropy T*S    EENTRO =         0.00180171
  eigenvalues    EBANDS =       -36.34487520
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94102246 eV

  energy without entropy =      -13.94282416  energy(sigma->0) =      -13.94162303
  exchange ACFDT corr.  =        -0.00174619  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2445: real time      1.2500
    TRIAL :  cpu time     64.2556: real time     64.8538
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1291: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     66.3548: real time     66.9664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2276618E-04  (-0.1149846E-03)
 number of electron      15.0000000 magnetization      -0.2745361
 augmentation part        0.0014362 magnetization       0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40037133
  -Hartree energ DENC   =      -757.77644574
  -exchange      EXHF   =        33.69766451
  -V(xc)+E(xc)   XCENC  =       -83.42476534
  PAW double counting   =    100761.30491297  -100660.36676114
  entropy T*S    EENTRO =         0.00180168
  eigenvalues    EBANDS =       -36.35916225
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94099969 eV

  energy without entropy =      -13.94280137  energy(sigma->0) =      -13.94160025
  exchange ACFDT corr.  =        -0.00174687  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7298
    SETDIJ:  cpu time      1.2422: real time      1.2481
    TRIAL :  cpu time     64.4660: real time     65.0630
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1291: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     66.5626: real time     67.1736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7072413E-04  (-0.2768967E-04)
 number of electron      15.0000000 magnetization      -0.2745368
 augmentation part        0.0014361 magnetization       0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40037133
  -Hartree energ DENC   =      -757.75970254
  -exchange      EXHF   =        33.69762688
  -V(xc)+E(xc)   XCENC  =       -83.42478196
  PAW double counting   =    100760.92959984  -100659.99144271
  entropy T*S    EENTRO =         0.00180160
  eigenvalues    EBANDS =       -36.37592719
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107042 eV

  energy without entropy =      -13.94287202  energy(sigma->0) =      -13.94167095
  exchange ACFDT corr.  =        -0.00174680  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7289
    SETDIJ:  cpu time      1.2358: real time      1.2413
    TRIAL :  cpu time     64.3519: real time     64.9465
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1285: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     66.4409: real time     67.0489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1969960E-04  (-0.4690303E-04)
 number of electron      15.0000000 magnetization      -0.2745411
 augmentation part        0.0014360 magnetization       0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40037133
  -Hartree energ DENC   =      -757.75910093
  -exchange      EXHF   =        33.69763930
  -V(xc)+E(xc)   XCENC  =       -83.42477887
  PAW double counting   =    100760.91681708  -100659.97865814
  entropy T*S    EENTRO =         0.00180085
  eigenvalues    EBANDS =       -36.37652634
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94105072 eV

  energy without entropy =      -13.94285157  energy(sigma->0) =      -13.94165100
  exchange ACFDT corr.  =        -0.00174691  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7294
    SETDIJ:  cpu time      1.2472: real time      1.2529
    TRIAL :  cpu time     64.8886: real time     65.4904
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1296: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.9910: real time     67.6062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2391900E-04  (-0.5473285E-06)
 number of electron      15.0000000 magnetization      -0.2745440
 augmentation part        0.0014361 magnetization       0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40037133
  -Hartree energ DENC   =      -757.76789983
  -exchange      EXHF   =        33.69767566
  -V(xc)+E(xc)   XCENC  =       -83.42476549
  PAW double counting   =    100761.15227269  -100660.21411789
  entropy T*S    EENTRO =         0.00180033
  eigenvalues    EBANDS =       -36.36779622
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107464 eV

  energy without entropy =      -13.94287496  energy(sigma->0) =      -13.94167474
  exchange ACFDT corr.  =        -0.00174746  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7295
    SETDIJ:  cpu time      1.2456: real time      1.2513
    TRIAL :  cpu time     64.4301: real time     65.0221
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1287: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     66.5296: real time     67.1352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6466580E-05  (-0.1534996E-04)
 number of electron      15.0000000 magnetization      -0.2745451
 augmentation part        0.0014362 magnetization       0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40037133
  -Hartree energ DENC   =      -757.77325798
  -exchange      EXHF   =        33.69769774
  -V(xc)+E(xc)   XCENC  =       -83.42475734
  PAW double counting   =    100761.38847075  -100660.45031747
  entropy T*S    EENTRO =         0.00180015
  eigenvalues    EBANDS =       -36.36245978
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106817 eV

  energy without entropy =      -13.94286832  energy(sigma->0) =      -13.94166822
  exchange ACFDT corr.  =        -0.00174786  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7287
    SETDIJ:  cpu time      1.2451: real time      1.2506
    TRIAL :  cpu time     64.4047: real time     65.0045
    CORREC:  cpu time      0.0016: real time      0.0016
    EDDIAG:  cpu time     64.2267: real time     64.8037
    CHARGE:  cpu time      0.1288: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time    130.7300: real time    131.9202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6340721E-05  ( 0.6800559E-06)
 number of electron      15.0000000 magnetization      -0.2745461
 augmentation part        0.0014363 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.40037133
  -Hartree energ DENC   =      -757.77176690
  -exchange      EXHF   =        33.69768591
  -V(xc)+E(xc)   XCENC  =       -83.42475839
  PAW double counting   =    100761.55685325  -100660.61869746
  entropy T*S    EENTRO =         0.00179994
  eigenvalues    EBANDS =       -36.36395690
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107451 eV

  energy without entropy =      -13.94287445  energy(sigma->0) =      -13.94167449
  exchange ACFDT corr.  =        -0.00174799  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9388


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7961       2 -69.7107       3 -69.8332       4 -69.7151       5 -69.8032
 
 
 
 E-fermi :   3.2192     XC(G=0):  -5.0743     alpha+bet : -8.9779

 Fermi energy:         3.2191730756

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0514      1.00000
      2     -10.0717      1.00000
      3      -8.6381      1.00000
      4      -6.6290      1.00000
      5      -4.0509      1.00000
      6      -1.3703      1.00000
      7       2.0082      1.00000
      8       4.9133     -0.00000
      9       5.4361     -0.00000
     10       7.9923     -0.00000
     11       8.1405     -0.00000
     12      11.9761      0.00000
     13      12.3088      0.00000
     14      15.8881      0.00000
     15      15.8884      0.00000
     16      15.8887      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.4591      1.00000
      3      -8.0221      1.00000
      4      -6.0058      1.00000
      5      -3.4123      1.00000
      6      -0.7464      1.00000
      7       2.6301      1.00013
      8       5.4405     -0.00000
      9       5.9460     -0.00000
     10       8.4513     -0.00000
     11       8.5918     -0.00000
     12      10.4858      0.00000
     13      11.0878      0.00000
     14      12.2690      0.00000
     15      12.4750      0.00000
     16      12.9290      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.4591      1.00000
      3      -8.0221      1.00000
      4      -6.0058      1.00000
      5      -3.4123      1.00000
      6      -0.7464      1.00000
      7       2.6301      1.00013
      8       5.4405     -0.00000
      9       5.9460     -0.00000
     10       8.4513     -0.00000
     11       8.5918     -0.00000
     12      10.4858      0.00000
     13      11.0878      0.00000
     14      12.2690      0.00000
     15      12.4750      0.00000
     16      12.9290      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.4591      1.00000
      3      -8.0221      1.00000
      4      -6.0058      1.00000
      5      -3.4123      1.00000
      6      -0.7464      1.00000
      7       2.6301      1.00013
      8       5.4405     -0.00000
      9       5.9460     -0.00000
     10       8.4513     -0.00000
     11       8.5918     -0.00000
     12      10.4858      0.00000
     13      11.0878      0.00000
     14      12.2690      0.00000
     15      12.4750      0.00000
     16      12.9290      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6066      1.00000
      2      -7.6195      1.00000
      3      -6.1734      1.00000
      4      -4.1407      1.00000
      5      -1.5285      1.00000
      6       1.0565      1.00000
      7       3.7975     -0.00017
      8       4.7139     -0.00000
      9       5.4384     -0.00000
     10       6.5465     -0.00000
     11       7.2083     -0.00000
     12       7.5269     -0.00000
     13       8.4098     -0.00000
     14       9.9615      0.00000
     15      10.2349      0.00000
     16      10.5847      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6066      1.00000
      2      -7.6195      1.00000
      3      -6.1734      1.00000
      4      -4.1407      1.00000
      5      -1.5285      1.00000
      6       1.0565      1.00000
      7       3.7975     -0.00017
      8       4.7139     -0.00000
      9       5.4384     -0.00000
     10       6.5465     -0.00000
     11       7.2083     -0.00000
     12       7.5269     -0.00000
     13       8.4098     -0.00000
     14       9.9615      0.00000
     15      10.2349      0.00000
     16      10.5847      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6066      1.00000
      2      -7.6195      1.00000
      3      -6.1734      1.00000
      4      -4.1407      1.00000
      5      -1.5285      1.00000
      6       1.0565      1.00000
      7       3.7975     -0.00017
      8       4.7139     -0.00000
      9       5.4384     -0.00000
     10       6.5465     -0.00000
     11       7.2083     -0.00000
     12       7.5269     -0.00000
     13       8.4098     -0.00000
     14       9.9615      0.00000
     15      10.2349      0.00000
     16      10.5847      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5394      1.00000
      2      -4.5453      1.00000
      3      -3.1001      1.00000
      4      -1.2648      1.00000
      5      -1.1419      1.00000
      6      -0.2894      1.00000
      7       1.0929      1.00000
      8       2.0941      1.00000
      9       3.4209     -0.02590
     10       4.2231     -0.00000
     11       5.8425     -0.00000
     12       7.2605     -0.00000
     13       8.0852     -0.00000
     14       9.6182      0.00000
     15      10.0241      0.00000
     16      10.4951      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5394      1.00000
      2      -4.5453      1.00000
      3      -3.1001      1.00000
      4      -1.2648      1.00000
      5      -1.1419      1.00000
      6      -0.2894      1.00000
      7       1.0929      1.00000
      8       2.0941      1.00000
      9       3.4209     -0.02590
     10       4.2231     -0.00000
     11       5.8425     -0.00000
     12       7.2605     -0.00000
     13       8.0852     -0.00000
     14       9.6182      0.00000
     15      10.0241      0.00000
     16      10.2380      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5394      1.00000
      2      -4.5453      1.00000
      3      -3.1001      1.00000
      4      -1.2648      1.00000
      5      -1.1419      1.00000
      6      -0.2894      1.00000
      7       1.0929      1.00000
      8       2.0941      1.00000
      9       3.4209     -0.02590
     10       4.2231     -0.00000
     11       5.8425     -0.00000
     12       7.2605     -0.00000
     13       8.0852     -0.00000
     14       9.6182      0.00000
     15      10.0242      0.00000
     16      10.2015      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2185      1.00000
      2      -8.2336      1.00000
      3      -6.7903      1.00000
      4      -4.7621      1.00000
      5      -2.1483      1.00000
      6       0.4784      1.00000
      7       3.7644     -0.00040
      8       6.2814     -0.00000
      9       6.8710     -0.00000
     10       7.7196     -0.00000
     11       7.8409     -0.00000
     12       8.4359     -0.00000
     13       8.6309     -0.00000
     14       9.4882      0.00000
     15       9.7533      0.00000
     16       9.8038      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2185      1.00000
      2      -8.2336      1.00000
      3      -6.7903      1.00000
      4      -4.7621      1.00000
      5      -2.1483      1.00000
      6       0.4784      1.00000
      7       3.7644     -0.00040
      8       6.2814     -0.00000
      9       6.8710     -0.00000
     10       7.7196     -0.00000
     11       7.8409     -0.00000
     12       8.4359     -0.00000
     13       8.6309     -0.00000
     14       9.4882      0.00000
     15       9.7533      0.00000
     16       9.8014      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2185      1.00000
      2      -8.2336      1.00000
      3      -6.7903      1.00000
      4      -4.7621      1.00000
      5      -2.1483      1.00000
      6       0.4784      1.00000
      7       3.7644     -0.00040
      8       6.2814     -0.00000
      9       6.8710     -0.00000
     10       7.7196     -0.00000
     11       7.8409     -0.00000
     12       8.4359     -0.00000
     13       8.6309     -0.00000
     14       9.4882      0.00000
     15       9.7533      0.00000
     16       9.8031      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7706      1.00000
      2      -5.7794      1.00000
      3      -4.3288      1.00000
      4      -2.2984      1.00000
      5       0.2304      1.00000
      6       1.6788      1.00000
      7       2.5489      1.00001
      8       3.4009     -0.01278
      9       4.3402     -0.00000
     10       5.5337     -0.00000
     11       6.0874     -0.00000
     12       6.4408     -0.00000
     13       7.0871     -0.00000
     14       8.1573     -0.00000
     15       8.6908      0.00000
     16       9.0494      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7706      1.00000
      2      -5.7794      1.00000
      3      -4.3288      1.00000
      4      -2.2984      1.00000
      5       0.2304      1.00000
      6       1.6788      1.00000
      7       2.5489      1.00001
      8       3.4009     -0.01278
      9       4.3402     -0.00000
     10       5.5337     -0.00000
     11       6.0874     -0.00000
     12       6.4408     -0.00000
     13       7.0871     -0.00000
     14       8.1573     -0.00000
     15       8.6910      0.00000
     16       9.0494      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7706      1.00000
      2      -5.7794      1.00000
      3      -4.3288      1.00000
      4      -2.2984      1.00000
      5       0.2304      1.00000
      6       1.6788      1.00000
      7       2.5489      1.00001
      8       3.4009     -0.01278
      9       4.3402     -0.00000
     10       5.5337     -0.00000
     11       6.0874     -0.00000
     12       6.4408     -0.00000
     13       7.0871     -0.00000
     14       8.1573     -0.00000
     15       8.6914      0.00000
     16       9.0494      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7706      1.00000
      2      -5.7794      1.00000
      3      -4.3288      1.00000
      4      -2.2984      1.00000
      5       0.2304      1.00000
      6       1.6788      1.00000
      7       2.5489      1.00001
      8       3.4009     -0.01278
      9       4.3402     -0.00000
     10       5.5337     -0.00000
     11       6.0874     -0.00000
     12       6.4408     -0.00000
     13       7.0871     -0.00000
     14       8.1573     -0.00000
     15       8.6908      0.00000
     16       9.0494      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7706      1.00000
      2      -5.7794      1.00000
      3      -4.3288      1.00000
      4      -2.2984      1.00000
      5       0.2304      1.00000
      6       1.6788      1.00000
      7       2.5489      1.00001
      8       3.4009     -0.01278
      9       4.3402     -0.00000
     10       5.5337     -0.00000
     11       6.0874     -0.00000
     12       6.4408     -0.00000
     13       7.0871     -0.00000
     14       8.1573     -0.00000
     15       8.6907      0.00000
     16       9.0494      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7706      1.00000
      2      -5.7794      1.00000
      3      -4.3288      1.00000
      4      -2.2984      1.00000
      5       0.2304      1.00000
      6       1.6788      1.00000
      7       2.5489      1.00001
      8       3.4009     -0.01278
      9       4.3402     -0.00000
     10       5.5337     -0.00000
     11       6.0874     -0.00000
     12       6.4408     -0.00000
     13       7.0871     -0.00000
     14       8.1573     -0.00000
     15       8.6909      0.00000
     16       9.0494      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1050      1.00000
      2      -3.0688      1.00000
      3      -2.1251      1.00000
      4      -2.0903      1.00000
      5      -0.9340      1.00000
      6      -0.4943      1.00000
      7       1.1307      1.00000
      8       1.9943      1.00000
      9       3.9463     -0.00000
     10       4.1187     -0.00000
     11       5.1968     -0.00000
     12       6.2183     -0.00000
     13       6.5179     -0.00000
     14       6.9716     -0.00000
     15       7.8158     -0.00000
     16       9.2503      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1050      1.00000
      2      -3.0688      1.00000
      3      -2.1251      1.00000
      4      -2.0903      1.00000
      5      -0.9340      1.00000
      6      -0.4943      1.00000
      7       1.1307      1.00000
      8       1.9943      1.00000
      9       3.9463     -0.00000
     10       4.1187     -0.00000
     11       5.1968     -0.00000
     12       6.2183     -0.00000
     13       6.5179     -0.00000
     14       6.9716     -0.00000
     15       7.8158     -0.00000
     16       9.2503      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1050      1.00000
      2      -3.0688      1.00000
      3      -2.1251      1.00000
      4      -2.0903      1.00000
      5      -0.9340      1.00000
      6      -0.4943      1.00000
      7       1.1307      1.00000
      8       1.9943      1.00000
      9       3.9463     -0.00000
     10       4.1187     -0.00000
     11       5.1968     -0.00000
     12       6.2183     -0.00000
     13       6.5179     -0.00000
     14       6.9716     -0.00000
     15       7.8158     -0.00000
     16       9.2503      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7044      1.00000
      2      -2.7225      1.00000
      3      -1.3023      1.00000
      4       0.4742      1.00000
      5       0.5680      1.00000
      6       0.5872      1.00000
      7       1.3416      1.00000
      8       1.5649      1.00000
      9       2.7615      1.00282
     10       2.8419      1.01133
     11       4.3157     -0.00000
     12       4.9748     -0.00000
     13       5.6778     -0.00000
     14       6.0090     -0.00000
     15       7.6908     -0.00000
     16       7.6993     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7044      1.00000
      2      -2.7225      1.00000
      3      -1.3023      1.00000
      4       0.4742      1.00000
      5       0.5680      1.00000
      6       0.5872      1.00000
      7       1.3416      1.00000
      8       1.5649      1.00000
      9       2.7615      1.00282
     10       2.8419      1.01133
     11       4.3157     -0.00000
     12       4.9748     -0.00000
     13       5.6778     -0.00000
     14       6.0090     -0.00000
     15       7.6908     -0.00000
     16       7.6993     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7044      1.00000
      2      -2.7225      1.00000
      3      -1.3023      1.00000
      4       0.4742      1.00000
      5       0.5680      1.00000
      6       0.5872      1.00000
      7       1.3416      1.00000
      8       1.5649      1.00000
      9       2.7615      1.00282
     10       2.8419      1.01133
     11       4.3157     -0.00000
     12       4.9748     -0.00000
     13       5.6778     -0.00000
     14       6.0090     -0.00000
     15       7.6908     -0.00000
     16       7.6993     -0.00000
 Fermi energy:         3.2191730756

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1406      1.00000
      2     -10.2038      1.00000
      3      -8.7362      1.00000
      4      -6.7478      1.00000
      5      -4.1633      1.00000
      6      -1.5826      1.00000
      7       1.9146      1.00000
      8       4.8428     -0.00000
      9       5.4099     -0.00000
     10       7.9499     -0.00000
     11       8.0883     -0.00000
     12      11.9208      0.00000
     13      12.2674      0.00000
     14      15.8269      0.00000
     15      15.8335      0.00000
     16      15.8393      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5305      1.00000
      2      -9.5934      1.00000
      3      -8.1219      1.00000
      4      -6.1280      1.00000
      5      -3.5290      1.00000
      6      -0.9693      1.00000
      7       2.5327      1.00001
      8       5.3661     -0.00000
      9       5.9200     -0.00000
     10       8.4051     -0.00000
     11       8.5450     -0.00000
     12      10.4116      0.00000
     13      10.9722      0.00000
     14      12.1986      0.00000
     15      12.4134      0.00000
     16      12.8770      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5305      1.00000
      2      -9.5934      1.00000
      3      -8.1219      1.00000
      4      -6.1280      1.00000
      5      -3.5290      1.00000
      6      -0.9693      1.00000
      7       2.5327      1.00001
      8       5.3661     -0.00000
      9       5.9200     -0.00000
     10       8.4051     -0.00000
     11       8.5450     -0.00000
     12      10.4116      0.00000
     13      10.9722      0.00000
     14      12.1986      0.00000
     15      12.4134      0.00000
     16      12.8770      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5305      1.00000
      2      -9.5934      1.00000
      3      -8.1219      1.00000
      4      -6.1280      1.00000
      5      -3.5290      1.00000
      6      -0.9693      1.00000
      7       2.5327      1.00001
      8       5.3661     -0.00000
      9       5.9200     -0.00000
     10       8.4051     -0.00000
     11       8.5450     -0.00000
     12      10.4116      0.00000
     13      10.9722      0.00000
     14      12.1986      0.00000
     15      12.4134      0.00000
     16      12.8770      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6993      1.00000
      2      -7.7608      1.00000
      3      -6.2769      1.00000
      4      -4.2699      1.00000
      5      -1.6478      1.00000
      6       0.8323      1.00000
      7       3.7127     -0.00134
      8       4.5430     -0.00000
      9       5.2923     -0.00000
     10       6.4584     -0.00000
     11       7.1227     -0.00000
     12       7.4890     -0.00000
     13       8.3040     -0.00000
     14       9.9161      0.00000
     15      10.1559      0.00000
     16      10.5282      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6993      1.00000
      2      -7.7608      1.00000
      3      -6.2769      1.00000
      4      -4.2699      1.00000
      5      -1.6478      1.00000
      6       0.8323      1.00000
      7       3.7127     -0.00134
      8       4.5430     -0.00000
      9       5.2923     -0.00000
     10       6.4584     -0.00000
     11       7.1227     -0.00000
     12       7.4890     -0.00000
     13       8.3040     -0.00000
     14       9.9161      0.00000
     15      10.1559      0.00000
     16      10.5282      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6993      1.00000
      2      -7.7608      1.00000
      3      -6.2769      1.00000
      4      -4.2699      1.00000
      5      -1.6478      1.00000
      6       0.8323      1.00000
      7       3.7127     -0.00134
      8       4.5430     -0.00000
      9       5.2923     -0.00000
     10       6.4584     -0.00000
     11       7.1227     -0.00000
     12       7.4890     -0.00000
     13       8.3040     -0.00000
     14       9.9161      0.00000
     15      10.1559      0.00000
     16      10.5282      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.7000      1.00000
      3      -3.2063      1.00000
      4      -1.3675      1.00000
      5      -1.2619      1.00000
      6      -0.4377      1.00000
      7       1.0108      1.00000
      8       1.8983      1.00000
      9       3.2727      0.28271
     10       3.9835     -0.00000
     11       5.7285     -0.00000
     12       7.1626     -0.00000
     13       7.9176     -0.00000
     14       9.5493      0.00000
     15       9.9928      0.00000
     16      10.1087      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.7000      1.00000
      3      -3.2063      1.00000
      4      -1.3675      1.00000
      5      -1.2619      1.00000
      6      -0.4377      1.00000
      7       1.0108      1.00000
      8       1.8983      1.00000
      9       3.2727      0.28271
     10       3.9835     -0.00000
     11       5.7285     -0.00000
     12       7.1626     -0.00000
     13       7.9176     -0.00000
     14       9.5493      0.00000
     15       9.9928      0.00000
     16      10.1087      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6373      1.00000
      2      -4.7000      1.00000
      3      -3.2063      1.00000
      4      -1.3675      1.00000
      5      -1.2619      1.00000
      6      -0.4377      1.00000
      7       1.0108      1.00000
      8       1.8983      1.00000
      9       3.2727      0.28271
     10       3.9835     -0.00000
     11       5.7285     -0.00000
     12       7.1626     -0.00000
     13       7.9176     -0.00000
     14       9.5493      0.00000
     15       9.9928      0.00000
     16      10.1134      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3101      1.00000
      2      -8.3722      1.00000
      3      -6.8927      1.00000
      4      -4.8896      1.00000
      5      -2.2697      1.00000
      6       0.2433      1.00000
      7       3.6614     -0.00382
      8       6.1886     -0.00000
      9       6.8508     -0.00000
     10       7.6444     -0.00000
     11       7.7699     -0.00000
     12       8.2907     -0.00000
     13       8.4871     -0.00000
     14       9.4174      0.00000
     15       9.6911      0.00000
     16       9.7367      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3101      1.00000
      2      -8.3722      1.00000
      3      -6.8927      1.00000
      4      -4.8896      1.00000
      5      -2.2697      1.00000
      6       0.2433      1.00000
      7       3.6614     -0.00382
      8       6.1886     -0.00000
      9       6.8508     -0.00000
     10       7.6444     -0.00000
     11       7.7699     -0.00000
     12       8.2907     -0.00000
     13       8.4871     -0.00000
     14       9.4174      0.00000
     15       9.6911      0.00000
     16       9.7369      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3101      1.00000
      2      -8.3722      1.00000
      3      -6.8927      1.00000
      4      -4.8896      1.00000
      5      -2.2697      1.00000
      6       0.2433      1.00000
      7       3.6614     -0.00382
      8       6.1886     -0.00000
      9       6.8508     -0.00000
     10       7.6444     -0.00000
     11       7.7699     -0.00000
     12       8.2907     -0.00000
     13       8.4871     -0.00000
     14       9.4174      0.00000
     15       9.6911      0.00000
     16       9.7407      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8653      1.00000
      2      -5.9266      1.00000
      3      -4.4332      1.00000
      4      -2.4269      1.00000
      5       0.1278      1.00000
      6       1.5963      1.00000
      7       2.4207      1.00000
      8       3.0779      0.96228
      9       4.2332     -0.00000
     10       5.4469     -0.00000
     11       5.9616     -0.00000
     12       6.3059     -0.00000
     13       6.9716     -0.00000
     14       8.0853     -0.00000
     15       8.5760     -0.00000
     16       9.0143      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8653      1.00000
      2      -5.9266      1.00000
      3      -4.4332      1.00000
      4      -2.4269      1.00000
      5       0.1278      1.00000
      6       1.5963      1.00000
      7       2.4207      1.00000
      8       3.0779      0.96228
      9       4.2332     -0.00000
     10       5.4469     -0.00000
     11       5.9616     -0.00000
     12       6.3059     -0.00000
     13       6.9716     -0.00000
     14       8.0853     -0.00000
     15       8.5765     -0.00000
     16       9.0143      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8653      1.00000
      2      -5.9266      1.00000
      3      -4.4332      1.00000
      4      -2.4269      1.00000
      5       0.1278      1.00000
      6       1.5963      1.00000
      7       2.4207      1.00000
      8       3.0779      0.96228
      9       4.2332     -0.00000
     10       5.4469     -0.00000
     11       5.9616     -0.00000
     12       6.3059     -0.00000
     13       6.9716     -0.00000
     14       8.0853     -0.00000
     15       8.5763     -0.00000
     16       9.0143      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8653      1.00000
      2      -5.9266      1.00000
      3      -4.4332      1.00000
      4      -2.4269      1.00000
      5       0.1278      1.00000
      6       1.5963      1.00000
      7       2.4207      1.00000
      8       3.0779      0.96228
      9       4.2332     -0.00000
     10       5.4469     -0.00000
     11       5.9616     -0.00000
     12       6.3059     -0.00000
     13       6.9716     -0.00000
     14       8.0853     -0.00000
     15       8.5767     -0.00000
     16       9.0143      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8653      1.00000
      2      -5.9266      1.00000
      3      -4.4332      1.00000
      4      -2.4269      1.00000
      5       0.1278      1.00000
      6       1.5963      1.00000
      7       2.4207      1.00000
      8       3.0779      0.96228
      9       4.2332     -0.00000
     10       5.4469     -0.00000
     11       5.9616     -0.00000
     12       6.3059     -0.00000
     13       6.9716     -0.00000
     14       8.0853     -0.00000
     15       8.5759     -0.00000
     16       9.0144      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8653      1.00000
      2      -5.9266      1.00000
      3      -4.4332      1.00000
      4      -2.4269      1.00000
      5       0.1278      1.00000
      6       1.5963      1.00000
      7       2.4207      1.00000
      8       3.0779      0.96228
      9       4.2332     -0.00000
     10       5.4469     -0.00000
     11       5.9616     -0.00000
     12       6.3059     -0.00000
     13       6.9716     -0.00000
     14       8.0853     -0.00000
     15       8.5760     -0.00000
     16       9.0144      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2082      1.00000
      2      -3.1606      1.00000
      3      -2.2755      1.00000
      4      -2.2569      1.00000
      5      -1.0351      1.00000
      6      -0.5946      1.00000
      7       1.0593      1.00000
      8       1.7927      1.00000
      9       3.8340     -0.00006
     10       4.0120     -0.00000
     11       5.1079     -0.00000
     12       6.0806     -0.00000
     13       6.2948     -0.00000
     14       6.7457     -0.00000
     15       7.7319     -0.00000
     16       9.1486      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2082      1.00000
      2      -3.1606      1.00000
      3      -2.2755      1.00000
      4      -2.2569      1.00000
      5      -1.0351      1.00000
      6      -0.5946      1.00000
      7       1.0593      1.00000
      8       1.7927      1.00000
      9       3.8340     -0.00006
     10       4.0120     -0.00000
     11       5.1079     -0.00000
     12       6.0806     -0.00000
     13       6.2948     -0.00000
     14       6.7457     -0.00000
     15       7.7319     -0.00000
     16       9.1482      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2082      1.00000
      2      -3.1606      1.00000
      3      -2.2755      1.00000
      4      -2.2569      1.00000
      5      -1.0351      1.00000
      6      -0.5946      1.00000
      7       1.0593      1.00000
      8       1.7927      1.00000
      9       3.8340     -0.00006
     10       4.0120     -0.00000
     11       5.1079     -0.00000
     12       6.0806     -0.00000
     13       6.2948     -0.00000
     14       6.7457     -0.00000
     15       7.7319     -0.00000
     16       9.1484      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7995      1.00000
      2      -2.8724      1.00000
      3      -1.4035      1.00000
      4       0.3693      1.00000
      5       0.4817      1.00000
      6       0.4910      1.00000
      7       1.2308      1.00000
      8       1.4248      1.00000
      9       2.6808      1.00047
     10       2.7416      1.00188
     11       4.1346     -0.00000
     12       4.8629     -0.00000
     13       5.5264     -0.00000
     14       5.7804     -0.00000
     15       7.5695     -0.00000
     16       7.5939     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7995      1.00000
      2      -2.8724      1.00000
      3      -1.4035      1.00000
      4       0.3693      1.00000
      5       0.4817      1.00000
      6       0.4910      1.00000
      7       1.2308      1.00000
      8       1.4248      1.00000
      9       2.6808      1.00047
     10       2.7416      1.00188
     11       4.1346     -0.00000
     12       4.8629     -0.00000
     13       5.5264     -0.00000
     14       5.7804     -0.00000
     15       7.5695     -0.00000
     16       7.5939     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7995      1.00000
      2      -2.8724      1.00000
      3      -1.4035      1.00000
      4       0.3693      1.00000
      5       0.4817      1.00000
      6       0.4910      1.00000
      7       1.2308      1.00000
      8       1.4248      1.00000
      9       2.6808      1.00047
     10       2.7416      1.00188
     11       4.1346     -0.00000
     12       4.8629     -0.00000
     13       5.5264     -0.00000
     14       5.7804     -0.00000
     15       7.5695     -0.00000
     16       7.5939     -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
  8.063  13.764   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.764  23.489   0.000  -0.004  -0.000   0.000  -0.014  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467   0.000   0.000
 -0.003  -0.004  -0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.008  -0.014   0.000   5.469  -0.000   0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 13.766  23.493  -0.000  -0.006  -0.000  -0.000  -0.017  -0.000
 -0.000  -0.000   1.881  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.006  -0.000   1.881  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.763  -0.000   0.000
 -0.010  -0.017  -0.000   5.471  -0.000  -0.000  15.770  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.322 -61.605  -0.000   0.238   0.000   0.000  -0.077  -0.000
-61.605  32.909   0.000  -0.136  -0.000  -0.000   0.042   0.000
 -0.000   0.000   2.143  -0.000  -0.000  -0.332  -0.000   0.000
  0.238  -0.136  -0.000   1.743   0.000  -0.000  -0.268  -0.000
  0.000  -0.000  -0.000   0.000   2.143   0.000  -0.000  -0.332
  0.000  -0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.077   0.042  -0.000  -0.268  -0.000   0.000   0.041   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
 -2.251   1.189  -0.000   0.450  -0.000   0.000  -0.064   0.000
  1.189  -0.628   0.000  -0.239   0.000  -0.000   0.034  -0.000
 -0.000   0.000  -0.012  -0.000  -0.000   0.002   0.000   0.000
  0.450  -0.239  -0.000  -0.053  -0.000   0.000   0.008   0.000
 -0.000   0.000  -0.000  -0.000  -0.012   0.000   0.000   0.002
  0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000
 -0.064   0.034   0.000   0.008   0.000  -0.000  -0.001  -0.000
  0.000  -0.000   0.000   0.000   0.002  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.7068: real time     45.0513
    FORNL :  cpu time      0.3925: real time      0.3980
    FORCOR:  cpu time      1.9557: real time      1.9679
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.106E-05 -.451E-06 0.190E+03   0.483E-13 0.283E-13 -.189E+03   -.106E-05 0.501E-06 -.188E+01
   -.524E-06 0.446E-06 0.941E+02   -.637E-14 0.699E-14 -.947E+02   0.724E-06 -.539E-06 0.591E+00
   -.167E-06 0.293E-06 -.643E-01   -.152E-12 -.979E-13 0.548E-01   0.600E-07 -.614E-07 0.478E-02
   0.212E-06 -.114E-06 -.942E+02   0.152E-12 0.950E-13 0.948E+02   -.496E-06 -.906E-07 -.577E+00
   0.171E-05 -.200E-06 -.190E+03   -.521E-13 -.293E-13 0.189E+03   -.174E-05 0.278E-06 0.186E+01
 -----------------------------------------------------------------------------------------------
   0.265E-05 0.991E-07 -.202E-01   -.971E-14 0.313E-14 0.000E+00   -.252E-05 0.871E-07 -.538E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.007384
      0.00000      0.00000      2.27268         0.000000     -0.000000      0.000204
      1.42873      0.82488      4.54789        -0.000000      0.000000     -0.000713
      2.85746      1.64976      6.82397         0.000001      0.000000      0.001242
      0.00000      0.00000      9.09972        -0.000000      0.000000      0.006651
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.020773


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94107451 eV

  energy  without entropy=      -13.94287445  energy(sigma->0) =      -13.94167449
 
 d Force = 0.6119426E-06[ 0.233E-06, 0.991E-06]  d Energy = 0.1133769E-05-0.522E-06
 d Force =-0.2339672E-01[-0.234E-01,-0.234E-01]  d Ewald  =-0.2339672E-01-0.796E-12


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


    POTLOK:  cpu time      1.9674: real time      1.9796


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.224E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.8634
 eigenvalue spectrum of G is  0.1166  1.6103


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


    WAVPRE:  cpu time      0.0060: real time      0.0551
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0324: real time      0.0326
    POTLOK:  cpu time      1.9688: real time      1.9818
    EDDIAG:  cpu time     63.9633: real time     64.5406
    CHARGE:  cpu time      0.1288: real time      0.1302
 writing wavefunctions
     LOOP+:  cpu time    778.9394: real time    786.4057


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


    POTLOK:  cpu time      0.7259: real time      0.7325
    SETDIJ:  cpu time      1.2440: real time      1.2500
    TRIAL :  cpu time     64.5760: real time     65.1666
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1291: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     66.6804: real time     67.2853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6031929E-03  (-0.2093498E-02)
 number of electron      15.0000000 magnetization      -0.2745322
 augmentation part        0.0014350 magnetization       0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.33844886
  -Hartree energ DENC   =      -757.73177113
  -exchange      EXHF   =        33.69756527
  -V(xc)+E(xc)   XCENC  =       -83.42479509
  PAW double counting   =    100760.49927239  -100659.56111654
  entropy T*S    EENTRO =         0.00180302
  eigenvalues    EBANDS =       -36.34125433
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94046498 eV

  energy without entropy =      -13.94226800  energy(sigma->0) =      -13.94106598
  exchange ACFDT corr.  =        -0.00174722  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7288
    SETDIJ:  cpu time      1.2432: real time      1.2488
    TRIAL :  cpu time     64.4069: real time     64.9970
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1295: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.5042: real time     67.1078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2917539E-03  (-0.3072016E-03)
 number of electron      15.0000000 magnetization      -0.2745326
 augmentation part        0.0014346 magnetization       0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.33844886
  -Hartree energ DENC   =      -757.71011306
  -exchange      EXHF   =        33.69748151
  -V(xc)+E(xc)   XCENC  =       -83.42482694
  PAW double counting   =    100759.98565386  -100659.04748978
  entropy T*S    EENTRO =         0.00180290
  eigenvalues    EBANDS =       -36.36309846
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94075673 eV

  energy without entropy =      -13.94255963  energy(sigma->0) =      -13.94135770
  exchange ACFDT corr.  =        -0.00174584  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7287
    SETDIJ:  cpu time      1.2458: real time      1.2515
    TRIAL :  cpu time     64.2717: real time     64.8717
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     66.3707: real time     66.9844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2330315E-03  (-0.3752777E-03)
 number of electron      15.0000000 magnetization      -0.2745344
 augmentation part        0.0014342 magnetization       0.0000055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.33844886
  -Hartree energ DENC   =      -757.69831128
  -exchange      EXHF   =        33.69741807
  -V(xc)+E(xc)   XCENC  =       -83.42484885
  PAW double counting   =    100759.48280063  -100658.54463273
  entropy T*S    EENTRO =         0.00180244
  eigenvalues    EBANDS =       -36.37505160
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94098976 eV

  energy without entropy =      -13.94279220  energy(sigma->0) =      -13.94159057
  exchange ACFDT corr.  =        -0.00174565  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7296
    SETDIJ:  cpu time      1.2481: real time      1.2536
    TRIAL :  cpu time     64.3039: real time     64.8982
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1295: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.4066: real time     67.0145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3784055E-04  (-0.1896722E-03)
 number of electron      15.0000000 magnetization      -0.2745345
 augmentation part        0.0014340 magnetization       0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.33844886
  -Hartree energ DENC   =      -757.70316003
  -exchange      EXHF   =        33.69740844
  -V(xc)+E(xc)   XCENC  =       -83.42484965
  PAW double counting   =    100759.26421154  -100658.32604532
  entropy T*S    EENTRO =         0.00180253
  eigenvalues    EBANDS =       -36.37015246
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94095192 eV

  energy without entropy =      -13.94275445  energy(sigma->0) =      -13.94155277
  exchange ACFDT corr.  =        -0.00174597  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7300
    SETDIJ:  cpu time      1.2446: real time      1.2502
    TRIAL :  cpu time     64.1887: real time     64.7882
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1298: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.2887: real time     66.9018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1168397E-03  (-0.4582044E-04)
 number of electron      15.0000000 magnetization      -0.2745318
 augmentation part        0.0014339 magnetization       0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.33844886
  -Hartree energ DENC   =      -757.71120143
  -exchange      EXHF   =        33.69742036
  -V(xc)+E(xc)   XCENC  =       -83.42484407
  PAW double counting   =    100759.29633883  -100658.35817597
  entropy T*S    EENTRO =         0.00180304
  eigenvalues    EBANDS =       -36.36224213
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106876 eV

  energy without entropy =      -13.94287180  energy(sigma->0) =      -13.94166978
  exchange ACFDT corr.  =        -0.00174593  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7293
    SETDIJ:  cpu time      1.2455: real time      1.2511
    TRIAL :  cpu time     64.2920: real time     64.8863
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     66.3918: real time     66.9995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3262149E-04  (-0.7739626E-04)
 number of electron      15.0000000 magnetization      -0.2745316
 augmentation part        0.0014339 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.33844886
  -Hartree energ DENC   =      -757.71247687
  -exchange      EXHF   =        33.69742191
  -V(xc)+E(xc)   XCENC  =       -83.42484333
  PAW double counting   =    100759.37271975  -100658.43455635
  entropy T*S    EENTRO =         0.00180294
  eigenvalues    EBANDS =       -36.36093741
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94103614 eV

  energy without entropy =      -13.94283908  energy(sigma->0) =      -13.94163712
  exchange ACFDT corr.  =        -0.00174563  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7297
    SETDIJ:  cpu time      1.2457: real time      1.2516
    TRIAL :  cpu time     64.1803: real time     64.7748
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1296: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.2806: real time     66.8891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3946589E-04  (-0.8804330E-06)
 number of electron      15.0000000 magnetization      -0.2745309
 augmentation part        0.0014340 magnetization       0.0000049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.33844886
  -Hartree energ DENC   =      -757.70877401
  -exchange      EXHF   =        33.69741242
  -V(xc)+E(xc)   XCENC  =       -83.42484614
  PAW double counting   =    100759.49579725  -100658.55763719
  entropy T*S    EENTRO =         0.00180295
  eigenvalues    EBANDS =       -36.36466399
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107561 eV

  energy without entropy =      -13.94287856  energy(sigma->0) =      -13.94167659
  exchange ACFDT corr.  =        -0.00174560  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7296
    SETDIJ:  cpu time      1.2441: real time      1.2498
    TRIAL :  cpu time     64.2829: real time     64.8743
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1283: real time      0.1297
    --------------------------------------------
      LOOP:  cpu time     66.3806: real time     66.9857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1072662E-04  (-0.2527948E-04)
 number of electron      15.0000000 magnetization      -0.2745299
 augmentation part        0.0014341 magnetization       0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.33844886
  -Hartree energ DENC   =      -757.70650971
  -exchange      EXHF   =        33.69740830
  -V(xc)+E(xc)   XCENC  =       -83.42484727
  PAW double counting   =    100759.64954952  -100658.71138854
  entropy T*S    EENTRO =         0.00180309
  eigenvalues    EBANDS =       -36.36691324
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106488 eV

  energy without entropy =      -13.94286797  energy(sigma->0) =      -13.94166591
  exchange ACFDT corr.  =        -0.00174555  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7293
    SETDIJ:  cpu time      1.2444: real time      1.2502
    TRIAL :  cpu time     64.3629: real time     64.9544
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1294: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.4623: real time     67.0678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049697E-04  ( 0.1142209E-05)
 number of electron      15.0000000 magnetization      -0.2745294
 augmentation part        0.0014341 magnetization       0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.33844886
  -Hartree energ DENC   =      -757.70742996
  -exchange      EXHF   =        33.69741311
  -V(xc)+E(xc)   XCENC  =       -83.42484547
  PAW double counting   =    100759.83089357  -100658.89273292
  entropy T*S    EENTRO =         0.00180311
  eigenvalues    EBANDS =       -36.36600989
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107538 eV

  energy without entropy =      -13.94287849  energy(sigma->0) =      -13.94167641
  exchange ACFDT corr.  =        -0.00174547  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7302
    SETDIJ:  cpu time      1.2390: real time      1.2449
    TRIAL :  cpu time     64.2404: real time     64.8373
    CORREC:  cpu time      0.0016: real time      0.0016
    EDDIAG:  cpu time     64.4436: real time     65.0188
    CHARGE:  cpu time      0.1293: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time    130.7787: real time    131.9647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2229135E-05  (-0.7027347E-05)
 number of electron      15.0000000 magnetization      -0.2745294
 augmentation part        0.0014342 magnetization       0.0000047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.33844886
  -Hartree energ DENC   =      -757.70911108
  -exchange      EXHF   =        33.69741986
  -V(xc)+E(xc)   XCENC  =       -83.42484319
  PAW double counting   =    100760.00081271  -100659.06265236
  entropy T*S    EENTRO =         0.00180304
  eigenvalues    EBANDS =       -36.36433434
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107315 eV

  energy without entropy =      -13.94287618  energy(sigma->0) =      -13.94167416
  exchange ACFDT corr.  =        -0.00174547  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8953


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7877       2 -69.7052       3 -69.8336       4 -69.7212       5 -69.8114
 
 
 
 E-fermi :   3.2193     XC(G=0):  -5.0744     alpha+bet : -8.9779

 Fermi energy:         3.2192833083

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0513      1.00000
      2     -10.0718      1.00000
      3      -8.6381      1.00000
      4      -6.6290      1.00000
      5      -4.0511      1.00000
      6      -1.3704      1.00000
      7       2.0079      1.00000
      8       4.9132     -0.00000
      9       5.4362     -0.00000
     10       7.9923     -0.00000
     11       8.1404     -0.00000
     12      11.9761      0.00000
     13      12.3087      0.00000
     14      15.8883      0.00000
     15      15.8885      0.00000
     16      15.8885      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.4592      1.00000
      3      -8.0221      1.00000
      4      -6.0057      1.00000
      5      -3.4125      1.00000
      6      -0.7465      1.00000
      7       2.6298      1.00012
      8       5.4404     -0.00000
      9       5.9461     -0.00000
     10       8.4513     -0.00000
     11       8.5918     -0.00000
     12      10.4859      0.00000
     13      11.0877      0.00000
     14      12.2689      0.00000
     15      12.4750      0.00000
     16      12.9290      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.4592      1.00000
      3      -8.0221      1.00000
      4      -6.0057      1.00000
      5      -3.4125      1.00000
      6      -0.7465      1.00000
      7       2.6298      1.00012
      8       5.4404     -0.00000
      9       5.9461     -0.00000
     10       8.4513     -0.00000
     11       8.5918     -0.00000
     12      10.4859      0.00000
     13      11.0877      0.00000
     14      12.2689      0.00000
     15      12.4750      0.00000
     16      12.9290      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4404      1.00000
      2      -9.4592      1.00000
      3      -8.0221      1.00000
      4      -6.0057      1.00000
      5      -3.4125      1.00000
      6      -0.7465      1.00000
      7       2.6298      1.00012
      8       5.4404     -0.00000
      9       5.9461     -0.00000
     10       8.4513     -0.00000
     11       8.5918     -0.00000
     12      10.4859      0.00000
     13      11.0877      0.00000
     14      12.2689      0.00000
     15      12.4750      0.00000
     16      12.9290      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6065      1.00000
      2      -7.6196      1.00000
      3      -6.1735      1.00000
      4      -4.1406      1.00000
      5      -1.5287      1.00000
      6       1.0565      1.00000
      7       3.7975     -0.00017
      8       4.7138     -0.00000
      9       5.4382     -0.00000
     10       6.5464     -0.00000
     11       7.2083     -0.00000
     12       7.5270     -0.00000
     13       8.4098     -0.00000
     14       9.9614      0.00000
     15      10.2348      0.00000
     16      10.5846      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6065      1.00000
      2      -7.6196      1.00000
      3      -6.1735      1.00000
      4      -4.1406      1.00000
      5      -1.5287      1.00000
      6       1.0565      1.00000
      7       3.7975     -0.00017
      8       4.7138     -0.00000
      9       5.4382     -0.00000
     10       6.5464     -0.00000
     11       7.2083     -0.00000
     12       7.5270     -0.00000
     13       8.4098     -0.00000
     14       9.9614      0.00000
     15      10.2348      0.00000
     16      10.5846      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6065      1.00000
      2      -7.6196      1.00000
      3      -6.1735      1.00000
      4      -4.1406      1.00000
      5      -1.5287      1.00000
      6       1.0565      1.00000
      7       3.7975     -0.00017
      8       4.7138     -0.00000
      9       5.4382     -0.00000
     10       6.5464     -0.00000
     11       7.2083     -0.00000
     12       7.5270     -0.00000
     13       8.4098     -0.00000
     14       9.9614      0.00000
     15      10.2348      0.00000
     16      10.5846      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5393      1.00000
      2      -4.5454      1.00000
      3      -3.1002      1.00000
      4      -1.2648      1.00000
      5      -1.1418      1.00000
      6      -0.2895      1.00000
      7       1.0929      1.00000
      8       2.0940      1.00000
      9       3.4209     -0.02595
     10       4.2230     -0.00000
     11       5.8423     -0.00000
     12       7.2602     -0.00000
     13       8.0851     -0.00000
     14       9.6181      0.00000
     15      10.0242      0.00000
     16      10.4790      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5393      1.00000
      2      -4.5454      1.00000
      3      -3.1002      1.00000
      4      -1.2648      1.00000
      5      -1.1418      1.00000
      6      -0.2895      1.00000
      7       1.0929      1.00000
      8       2.0940      1.00000
      9       3.4209     -0.02595
     10       4.2230     -0.00000
     11       5.8423     -0.00000
     12       7.2602     -0.00000
     13       8.0851     -0.00000
     14       9.6181      0.00000
     15      10.0242      0.00000
     16      10.2185      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5393      1.00000
      2      -4.5454      1.00000
      3      -3.1002      1.00000
      4      -1.2648      1.00000
      5      -1.1418      1.00000
      6      -0.2895      1.00000
      7       1.0929      1.00000
      8       2.0940      1.00000
      9       3.4209     -0.02595
     10       4.2230     -0.00000
     11       5.8423     -0.00000
     12       7.2602     -0.00000
     13       8.0851     -0.00000
     14       9.6181      0.00000
     15      10.0242      0.00000
     16      10.1940      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2184      1.00000
      2      -8.2337      1.00000
      3      -6.7903      1.00000
      4      -4.7621      1.00000
      5      -2.1485      1.00000
      6       0.4784      1.00000
      7       3.7641     -0.00040
      8       6.2813     -0.00000
      9       6.8711     -0.00000
     10       7.7197     -0.00000
     11       7.8410     -0.00000
     12       8.4358     -0.00000
     13       8.6307     -0.00000
     14       9.4881      0.00000
     15       9.7532      0.00000
     16       9.8029      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2184      1.00000
      2      -8.2337      1.00000
      3      -6.7903      1.00000
      4      -4.7621      1.00000
      5      -2.1485      1.00000
      6       0.4784      1.00000
      7       3.7641     -0.00040
      8       6.2813     -0.00000
      9       6.8711     -0.00000
     10       7.7197     -0.00000
     11       7.8410     -0.00000
     12       8.4358     -0.00000
     13       8.6307     -0.00000
     14       9.4881      0.00000
     15       9.7533      0.00000
     16       9.8008      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2184      1.00000
      2      -8.2337      1.00000
      3      -6.7903      1.00000
      4      -4.7621      1.00000
      5      -2.1485      1.00000
      6       0.4784      1.00000
      7       3.7641     -0.00040
      8       6.2813     -0.00000
      9       6.8711     -0.00000
     10       7.7197     -0.00000
     11       7.8410     -0.00000
     12       8.4358     -0.00000
     13       8.6307     -0.00000
     14       9.4881      0.00000
     15       9.7533      0.00000
     16       9.8023      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7705      1.00000
      2      -5.7795      1.00000
      3      -4.3289      1.00000
      4      -2.2983      1.00000
      5       0.2302      1.00000
      6       1.6788      1.00000
      7       2.5488      1.00001
      8       3.4008     -0.01272
      9       4.3401     -0.00000
     10       5.5337     -0.00000
     11       6.0874     -0.00000
     12       6.4407     -0.00000
     13       7.0869     -0.00000
     14       8.1572     -0.00000
     15       8.6907      0.00000
     16       9.0495      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7705      1.00000
      2      -5.7795      1.00000
      3      -4.3289      1.00000
      4      -2.2983      1.00000
      5       0.2302      1.00000
      6       1.6788      1.00000
      7       2.5488      1.00001
      8       3.4008     -0.01272
      9       4.3401     -0.00000
     10       5.5337     -0.00000
     11       6.0874     -0.00000
     12       6.4407     -0.00000
     13       7.0869     -0.00000
     14       8.1572     -0.00000
     15       8.6908      0.00000
     16       9.0495      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7705      1.00000
      2      -5.7795      1.00000
      3      -4.3289      1.00000
      4      -2.2983      1.00000
      5       0.2302      1.00000
      6       1.6788      1.00000
      7       2.5488      1.00001
      8       3.4008     -0.01272
      9       4.3401     -0.00000
     10       5.5337     -0.00000
     11       6.0874     -0.00000
     12       6.4407     -0.00000
     13       7.0869     -0.00000
     14       8.1572     -0.00000
     15       8.6911      0.00000
     16       9.0495      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7705      1.00000
      2      -5.7795      1.00000
      3      -4.3289      1.00000
      4      -2.2983      1.00000
      5       0.2302      1.00000
      6       1.6788      1.00000
      7       2.5488      1.00001
      8       3.4008     -0.01272
      9       4.3401     -0.00000
     10       5.5337     -0.00000
     11       6.0874     -0.00000
     12       6.4407     -0.00000
     13       7.0869     -0.00000
     14       8.1572     -0.00000
     15       8.6907      0.00000
     16       9.0495      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7705      1.00000
      2      -5.7795      1.00000
      3      -4.3289      1.00000
      4      -2.2983      1.00000
      5       0.2302      1.00000
      6       1.6788      1.00000
      7       2.5488      1.00001
      8       3.4008     -0.01272
      9       4.3401     -0.00000
     10       5.5337     -0.00000
     11       6.0874     -0.00000
     12       6.4407     -0.00000
     13       7.0869     -0.00000
     14       8.1572     -0.00000
     15       8.6906      0.00000
     16       9.0495      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7705      1.00000
      2      -5.7795      1.00000
      3      -4.3289      1.00000
      4      -2.2983      1.00000
      5       0.2302      1.00000
      6       1.6788      1.00000
      7       2.5488      1.00001
      8       3.4008     -0.01272
      9       4.3401     -0.00000
     10       5.5337     -0.00000
     11       6.0874     -0.00000
     12       6.4407     -0.00000
     13       7.0869     -0.00000
     14       8.1572     -0.00000
     15       8.6908      0.00000
     16       9.0495      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1049      1.00000
      2      -3.0687      1.00000
      3      -2.1252      1.00000
      4      -2.0903      1.00000
      5      -0.9341      1.00000
      6      -0.4943      1.00000
      7       1.1308      1.00000
      8       1.9943      1.00000
      9       3.9462     -0.00000
     10       4.1185     -0.00000
     11       5.1969     -0.00000
     12       6.2183     -0.00000
     13       6.5179     -0.00000
     14       6.9714     -0.00000
     15       7.8157     -0.00000
     16       9.2497      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1049      1.00000
      2      -3.0687      1.00000
      3      -2.1252      1.00000
      4      -2.0903      1.00000
      5      -0.9341      1.00000
      6      -0.4943      1.00000
      7       1.1308      1.00000
      8       1.9943      1.00000
      9       3.9462     -0.00000
     10       4.1185     -0.00000
     11       5.1969     -0.00000
     12       6.2183     -0.00000
     13       6.5179     -0.00000
     14       6.9714     -0.00000
     15       7.8157     -0.00000
     16       9.2497      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1049      1.00000
      2      -3.0687      1.00000
      3      -2.1252      1.00000
      4      -2.0903      1.00000
      5      -0.9341      1.00000
      6      -0.4943      1.00000
      7       1.1308      1.00000
      8       1.9943      1.00000
      9       3.9462     -0.00000
     10       4.1185     -0.00000
     11       5.1969     -0.00000
     12       6.2183     -0.00000
     13       6.5179     -0.00000
     14       6.9714     -0.00000
     15       7.8157     -0.00000
     16       9.2497      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7043      1.00000
      2      -2.7226      1.00000
      3      -1.3024      1.00000
      4       0.4742      1.00000
      5       0.5680      1.00000
      6       0.5874      1.00000
      7       1.3415      1.00000
      8       1.5649      1.00000
      9       2.7616      1.00282
     10       2.8418      1.01132
     11       4.3155     -0.00000
     12       4.9749     -0.00000
     13       5.6778     -0.00000
     14       6.0089     -0.00000
     15       7.6907     -0.00000
     16       7.6991     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7043      1.00000
      2      -2.7226      1.00000
      3      -1.3024      1.00000
      4       0.4742      1.00000
      5       0.5680      1.00000
      6       0.5874      1.00000
      7       1.3415      1.00000
      8       1.5649      1.00000
      9       2.7616      1.00282
     10       2.8418      1.01132
     11       4.3155     -0.00000
     12       4.9749     -0.00000
     13       5.6778     -0.00000
     14       6.0089     -0.00000
     15       7.6907     -0.00000
     16       7.6991     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7043      1.00000
      2      -2.7226      1.00000
      3      -1.3024      1.00000
      4       0.4742      1.00000
      5       0.5680      1.00000
      6       0.5874      1.00000
      7       1.3415      1.00000
      8       1.5649      1.00000
      9       2.7616      1.00282
     10       2.8418      1.01132
     11       4.3155     -0.00000
     12       4.9749     -0.00000
     13       5.6778     -0.00000
     14       6.0089     -0.00000
     15       7.6907     -0.00000
     16       7.6991     -0.00000
 Fermi energy:         3.2192833083

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1405      1.00000
      2     -10.2039      1.00000
      3      -8.7362      1.00000
      4      -6.7477      1.00000
      5      -4.1635      1.00000
      6      -1.5826      1.00000
      7       1.9143      1.00000
      8       4.8427     -0.00000
      9       5.4100     -0.00000
     10       7.9499     -0.00000
     11       8.0883     -0.00000
     12      11.9208      0.00000
     13      12.2674      0.00000
     14      15.8268      0.00000
     15      15.8331      0.00000
     16      15.8394      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5304      1.00000
      2      -9.5935      1.00000
      3      -8.1219      1.00000
      4      -6.1279      1.00000
      5      -3.5291      1.00000
      6      -0.9693      1.00000
      7       2.5324      1.00001
      8       5.3660     -0.00000
      9       5.9201     -0.00000
     10       8.4052     -0.00000
     11       8.5450     -0.00000
     12      10.4117      0.00000
     13      10.9721      0.00000
     14      12.1986      0.00000
     15      12.4133      0.00000
     16      12.8769      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5304      1.00000
      2      -9.5935      1.00000
      3      -8.1219      1.00000
      4      -6.1279      1.00000
      5      -3.5291      1.00000
      6      -0.9693      1.00000
      7       2.5324      1.00001
      8       5.3660     -0.00000
      9       5.9201     -0.00000
     10       8.4052     -0.00000
     11       8.5450     -0.00000
     12      10.4117      0.00000
     13      10.9721      0.00000
     14      12.1986      0.00000
     15      12.4133      0.00000
     16      12.8769      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5304      1.00000
      2      -9.5935      1.00000
      3      -8.1219      1.00000
      4      -6.1279      1.00000
      5      -3.5291      1.00000
      6      -0.9693      1.00000
      7       2.5324      1.00001
      8       5.3660     -0.00000
      9       5.9201     -0.00000
     10       8.4052     -0.00000
     11       8.5450     -0.00000
     12      10.4117      0.00000
     13      10.9721      0.00000
     14      12.1986      0.00000
     15      12.4133      0.00000
     16      12.8769      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6992      1.00000
      2      -7.7609      1.00000
      3      -6.2770      1.00000
      4      -4.2698      1.00000
      5      -1.6480      1.00000
      6       0.8323      1.00000
      7       3.7127     -0.00134
      8       4.5429     -0.00000
      9       5.2921     -0.00000
     10       6.4583     -0.00000
     11       7.1226     -0.00000
     12       7.4891     -0.00000
     13       8.3041     -0.00000
     14       9.9161      0.00000
     15      10.1559      0.00000
     16      10.5281      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6992      1.00000
      2      -7.7609      1.00000
      3      -6.2770      1.00000
      4      -4.2698      1.00000
      5      -1.6480      1.00000
      6       0.8323      1.00000
      7       3.7127     -0.00134
      8       4.5429     -0.00000
      9       5.2921     -0.00000
     10       6.4583     -0.00000
     11       7.1226     -0.00000
     12       7.4891     -0.00000
     13       8.3041     -0.00000
     14       9.9161      0.00000
     15      10.1559      0.00000
     16      10.5281      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6992      1.00000
      2      -7.7609      1.00000
      3      -6.2770      1.00000
      4      -4.2698      1.00000
      5      -1.6480      1.00000
      6       0.8323      1.00000
      7       3.7127     -0.00134
      8       4.5429     -0.00000
      9       5.2921     -0.00000
     10       6.4583     -0.00000
     11       7.1226     -0.00000
     12       7.4891     -0.00000
     13       8.3041     -0.00000
     14       9.9161      0.00000
     15      10.1559      0.00000
     16      10.5281      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6372      1.00000
      2      -4.7001      1.00000
      3      -3.2064      1.00000
      4      -1.3674      1.00000
      5      -1.2618      1.00000
      6      -0.4378      1.00000
      7       1.0107      1.00000
      8       1.8982      1.00000
      9       3.2728      0.28249
     10       3.9834     -0.00000
     11       5.7284     -0.00000
     12       7.1623     -0.00000
     13       7.9175     -0.00000
     14       9.5493      0.00000
     15       9.9928      0.00000
     16      10.1088      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6372      1.00000
      2      -4.7001      1.00000
      3      -3.2064      1.00000
      4      -1.3674      1.00000
      5      -1.2618      1.00000
      6      -0.4378      1.00000
      7       1.0107      1.00000
      8       1.8982      1.00000
      9       3.2728      0.28249
     10       3.9834     -0.00000
     11       5.7284     -0.00000
     12       7.1623     -0.00000
     13       7.9175     -0.00000
     14       9.5493      0.00000
     15       9.9928      0.00000
     16      10.1088      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6372      1.00000
      2      -4.7001      1.00000
      3      -3.2064      1.00000
      4      -1.3674      1.00000
      5      -1.2618      1.00000
      6      -0.4378      1.00000
      7       1.0107      1.00000
      8       1.8982      1.00000
      9       3.2728      0.28249
     10       3.9834     -0.00000
     11       5.7284     -0.00000
     12       7.1623     -0.00000
     13       7.9175     -0.00000
     14       9.5493      0.00000
     15       9.9928      0.00000
     16      10.1120      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3100      1.00000
      2      -8.3723      1.00000
      3      -6.8928      1.00000
      4      -4.8895      1.00000
      5      -2.2699      1.00000
      6       0.2432      1.00000
      7       3.6612     -0.00384
      8       6.1885     -0.00000
      9       6.8509     -0.00000
     10       7.6445     -0.00000
     11       7.7700     -0.00000
     12       8.2906     -0.00000
     13       8.4869     -0.00000
     14       9.4174      0.00000
     15       9.6910      0.00000
     16       9.7361      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3100      1.00000
      2      -8.3723      1.00000
      3      -6.8928      1.00000
      4      -4.8895      1.00000
      5      -2.2699      1.00000
      6       0.2432      1.00000
      7       3.6612     -0.00384
      8       6.1885     -0.00000
      9       6.8509     -0.00000
     10       7.6445     -0.00000
     11       7.7700     -0.00000
     12       8.2906     -0.00000
     13       8.4869     -0.00000
     14       9.4174      0.00000
     15       9.6910      0.00000
     16       9.7363      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3100      1.00000
      2      -8.3723      1.00000
      3      -6.8928      1.00000
      4      -4.8895      1.00000
      5      -2.2699      1.00000
      6       0.2432      1.00000
      7       3.6612     -0.00384
      8       6.1885     -0.00000
      9       6.8509     -0.00000
     10       7.6445     -0.00000
     11       7.7700     -0.00000
     12       8.2906     -0.00000
     13       8.4869     -0.00000
     14       9.4174      0.00000
     15       9.6910      0.00000
     16       9.7397      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8652      1.00000
      2      -5.9267      1.00000
      3      -4.4332      1.00000
      4      -2.4268      1.00000
      5       0.1276      1.00000
      6       1.5963      1.00000
      7       2.4207      1.00000
      8       3.0779      0.96236
      9       4.2331     -0.00000
     10       5.4468     -0.00000
     11       5.9617     -0.00000
     12       6.3057     -0.00000
     13       6.9714     -0.00000
     14       8.0852     -0.00000
     15       8.5758     -0.00000
     16       9.0143      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8652      1.00000
      2      -5.9267      1.00000
      3      -4.4332      1.00000
      4      -2.4268      1.00000
      5       0.1276      1.00000
      6       1.5963      1.00000
      7       2.4207      1.00000
      8       3.0779      0.96236
      9       4.2331     -0.00000
     10       5.4468     -0.00000
     11       5.9617     -0.00000
     12       6.3058     -0.00000
     13       6.9714     -0.00000
     14       8.0852     -0.00000
     15       8.5762     -0.00000
     16       9.0143      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8652      1.00000
      2      -5.9267      1.00000
      3      -4.4332      1.00000
      4      -2.4268      1.00000
      5       0.1276      1.00000
      6       1.5963      1.00000
      7       2.4207      1.00000
      8       3.0779      0.96236
      9       4.2331     -0.00000
     10       5.4468     -0.00000
     11       5.9617     -0.00000
     12       6.3058     -0.00000
     13       6.9714     -0.00000
     14       8.0852     -0.00000
     15       8.5761     -0.00000
     16       9.0143      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8652      1.00000
      2      -5.9267      1.00000
      3      -4.4332      1.00000
      4      -2.4268      1.00000
      5       0.1276      1.00000
      6       1.5963      1.00000
      7       2.4207      1.00000
      8       3.0779      0.96236
      9       4.2331     -0.00000
     10       5.4468     -0.00000
     11       5.9617     -0.00000
     12       6.3058     -0.00000
     13       6.9714     -0.00000
     14       8.0852     -0.00000
     15       8.5764     -0.00000
     16       9.0143      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8652      1.00000
      2      -5.9267      1.00000
      3      -4.4332      1.00000
      4      -2.4268      1.00000
      5       0.1276      1.00000
      6       1.5963      1.00000
      7       2.4207      1.00000
      8       3.0779      0.96236
      9       4.2331     -0.00000
     10       5.4468     -0.00000
     11       5.9617     -0.00000
     12       6.3058     -0.00000
     13       6.9714     -0.00000
     14       8.0852     -0.00000
     15       8.5758     -0.00000
     16       9.0144      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8652      1.00000
      2      -5.9267      1.00000
      3      -4.4332      1.00000
      4      -2.4268      1.00000
      5       0.1276      1.00000
      6       1.5963      1.00000
      7       2.4207      1.00000
      8       3.0779      0.96236
      9       4.2331     -0.00000
     10       5.4468     -0.00000
     11       5.9617     -0.00000
     12       6.3058     -0.00000
     13       6.9714     -0.00000
     14       8.0852     -0.00000
     15       8.5759     -0.00000
     16       9.0144      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2081      1.00000
      2      -3.1605      1.00000
      3      -2.2756      1.00000
      4      -2.2570      1.00000
      5      -1.0351      1.00000
      6      -0.5946      1.00000
      7       1.0594      1.00000
      8       1.7927      1.00000
      9       3.8339     -0.00006
     10       4.0118     -0.00000
     11       5.1079     -0.00000
     12       6.0805     -0.00000
     13       6.2949     -0.00000
     14       6.7456     -0.00000
     15       7.7318     -0.00000
     16       9.1479      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2081      1.00000
      2      -3.1605      1.00000
      3      -2.2756      1.00000
      4      -2.2570      1.00000
      5      -1.0351      1.00000
      6      -0.5946      1.00000
      7       1.0594      1.00000
      8       1.7927      1.00000
      9       3.8339     -0.00006
     10       4.0118     -0.00000
     11       5.1079     -0.00000
     12       6.0805     -0.00000
     13       6.2949     -0.00000
     14       6.7456     -0.00000
     15       7.7318     -0.00000
     16       9.1476      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2081      1.00000
      2      -3.1605      1.00000
      3      -2.2756      1.00000
      4      -2.2570      1.00000
      5      -1.0351      1.00000
      6      -0.5946      1.00000
      7       1.0594      1.00000
      8       1.7927      1.00000
      9       3.8339     -0.00006
     10       4.0118     -0.00000
     11       5.1079     -0.00000
     12       6.0805     -0.00000
     13       6.2949     -0.00000
     14       6.7456     -0.00000
     15       7.7318     -0.00000
     16       9.1477      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7995      1.00000
      2      -2.8725      1.00000
      3      -1.4036      1.00000
      4       0.3693      1.00000
      5       0.4816      1.00000
      6       0.4913      1.00000
      7       1.2307      1.00000
      8       1.4248      1.00000
      9       2.6808      1.00047
     10       2.7415      1.00188
     11       4.1344     -0.00000
     12       4.8630     -0.00000
     13       5.5264     -0.00000
     14       5.7803     -0.00000
     15       7.5694     -0.00000
     16       7.5936     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7995      1.00000
      2      -2.8725      1.00000
      3      -1.4036      1.00000
      4       0.3693      1.00000
      5       0.4816      1.00000
      6       0.4913      1.00000
      7       1.2307      1.00000
      8       1.4248      1.00000
      9       2.6808      1.00047
     10       2.7415      1.00188
     11       4.1344     -0.00000
     12       4.8630     -0.00000
     13       5.5264     -0.00000
     14       5.7803     -0.00000
     15       7.5694     -0.00000
     16       7.5936     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7995      1.00000
      2      -2.8725      1.00000
      3      -1.4036      1.00000
      4       0.3693      1.00000
      5       0.4816      1.00000
      6       0.4913      1.00000
      7       1.2307      1.00000
      8       1.4248      1.00000
      9       2.6808      1.00047
     10       2.7415      1.00188
     11       4.1344     -0.00000
     12       4.8630     -0.00000
     13       5.5264     -0.00000
     14       5.7803     -0.00000
     15       7.5694     -0.00000
     16       7.5936     -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
  8.063  13.763   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.763  23.488   0.000  -0.004  -0.000   0.000  -0.014  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.758  -0.000   0.000
 -0.008  -0.014  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 13.766  23.492  -0.000  -0.006   0.000  -0.000  -0.017   0.000
 -0.000  -0.000   1.881  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.006  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.763  -0.000   0.000
 -0.010  -0.017  -0.000   5.470  -0.000  -0.000  15.770  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.320 -61.603  -0.000   0.238   0.000   0.000  -0.077  -0.000
-61.603  32.909   0.000  -0.136  -0.000  -0.000   0.042   0.000
 -0.000   0.000   2.143   0.000  -0.000  -0.332  -0.000   0.000
  0.238  -0.136   0.000   1.743   0.000  -0.000  -0.268  -0.000
  0.000  -0.000  -0.000   0.000   2.143   0.000  -0.000  -0.332
  0.000  -0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.077   0.042  -0.000  -0.268  -0.000   0.000   0.041   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
 -2.251   1.189   0.000   0.450  -0.000  -0.000  -0.064   0.000
  1.189  -0.628  -0.000  -0.239   0.000   0.000   0.034  -0.000
  0.000  -0.000  -0.012  -0.000  -0.000   0.002   0.000   0.000
  0.450  -0.239  -0.000  -0.053  -0.000   0.000   0.008   0.000
 -0.000   0.000  -0.000  -0.000  -0.012   0.000   0.000   0.002
 -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000
 -0.064   0.034   0.000   0.008   0.000  -0.000  -0.001  -0.000
  0.000  -0.000   0.000   0.000   0.002  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.7721: real time     45.1116
    FORNL :  cpu time      0.3886: real time      0.3942
    FORCOR:  cpu time      1.9533: real time      1.9653
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.146E-05 -.128E-05 0.190E+03   0.558E-13 0.377E-13 -.189E+03   -.150E-05 0.195E-05 -.188E+01
   -.719E-06 0.435E-06 0.941E+02   -.508E-14 -.287E-14 -.947E+02   0.850E-06 -.789E-06 0.593E+00
   -.815E-06 -.861E-06 -.521E-01   -.165E-12 -.957E-13 0.555E-01   0.791E-06 0.148E-05 0.519E-02
   -.221E-06 -.101E-05 -.942E+02   0.159E-12 0.940E-13 0.948E+02   0.265E-06 0.813E-06 -.579E+00
   0.218E-05 -.718E-06 -.190E+03   -.552E-13 -.301E-13 0.188E+03   -.225E-05 0.145E-05 0.186E+01
 -----------------------------------------------------------------------------------------------
   0.154E-05 -.393E-05 0.115E-01   -.971E-14 0.313E-14 0.000E+00   -.184E-05 0.490E-05 -.143E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000000     -0.014430
      0.00000      0.00000      2.27262         0.000000     -0.000001      0.005190
      1.42873      0.82488      4.54796        -0.000000      0.000000      0.006384
      2.85746      1.64976      6.82417         0.000001     -0.000000      0.003779
      0.00000      0.00000      9.09992        -0.000000      0.000000     -0.000922
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001      0.010020


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94107315 eV

  energy  without entropy=      -13.94287618  energy(sigma->0) =      -13.94167416
 
 d Force = 0.1104202E-05[ 0.708E-06, 0.150E-05]  d Energy =-0.1363413E-05 0.247E-05
 d Force = 0.6192247E-01[ 0.619E-01, 0.619E-01]  d Ewald  = 0.6192247E-01-0.966E-11


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


    POTLOK:  cpu time      1.9671: real time      1.9793


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.400E-05   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8873
 eigenvalue spectrum of G is  0.1492  1.0981  4.4146


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


    WAVPRE:  cpu time      0.0060: real time      0.0530
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0328: real time      0.0330
    POTLOK:  cpu time      1.9673: real time      1.9800
    EDDIAG:  cpu time     64.1774: real time     64.7452
    CHARGE:  cpu time      0.1286: real time      0.1302
 writing wavefunctions
     LOOP+:  cpu time    844.2589: real time    852.1834


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


    POTLOK:  cpu time      0.7245: real time      0.7310
    SETDIJ:  cpu time      1.2466: real time      1.2520
    TRIAL :  cpu time     64.6783: real time     65.2738
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     66.7836: real time     67.3934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1744795E-03  (-0.5139861E-03)
 number of electron      15.0000000 magnetization      -0.2747169
 augmentation part        0.0014370 magnetization       0.0000068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36771584
  -Hartree energ DENC   =      -757.77735115
  -exchange      EXHF   =        33.69708946
  -V(xc)+E(xc)   XCENC  =       -83.42495237
  PAW double counting   =    100763.83540626  -100662.89718545
  entropy T*S    EENTRO =         0.00175287
  eigenvalues    EBANDS =       -36.32476469
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94090090 eV

  energy without entropy =      -13.94265376  energy(sigma->0) =      -13.94148519
  exchange ACFDT corr.  =        -0.00179211  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7291
    SETDIJ:  cpu time      1.2440: real time      1.2498
    TRIAL :  cpu time     64.6215: real time     65.2121
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1299: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     66.7205: real time     67.3245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8028153E-04  (-0.8861593E-04)
 number of electron      15.0000000 magnetization      -0.2747337
 augmentation part        0.0014356 magnetization       0.0000068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36771584
  -Hartree energ DENC   =      -757.75894257
  -exchange      EXHF   =        33.69687372
  -V(xc)+E(xc)   XCENC  =       -83.42503569
  PAW double counting   =    100762.83524049  -100661.89702196
  entropy T*S    EENTRO =         0.00174916
  eigenvalues    EBANDS =       -36.34294813
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94098118 eV

  energy without entropy =      -13.94273034  energy(sigma->0) =      -13.94156423
  exchange ACFDT corr.  =        -0.00179594  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7297
    SETDIJ:  cpu time      1.2491: real time      1.2549
    TRIAL :  cpu time     64.9175: real time     65.5153
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1292: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     67.0210: real time     67.6325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6604998E-04  (-0.9114028E-04)
 number of electron      15.0000000 magnetization      -0.2747464
 augmentation part        0.0014337 magnetization       0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36771584
  -Hartree energ DENC   =      -757.73915972
  -exchange      EXHF   =        33.69666066
  -V(xc)+E(xc)   XCENC  =       -83.42512113
  PAW double counting   =    100761.16967454  -100660.23143709
  entropy T*S    EENTRO =         0.00174655
  eigenvalues    EBANDS =       -36.36251373
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94104723 eV

  energy without entropy =      -13.94279378  energy(sigma->0) =      -13.94162941
  exchange ACFDT corr.  =        -0.00179977  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7293
    SETDIJ:  cpu time      1.2354: real time      1.2410
    TRIAL :  cpu time     64.6869: real time     65.2849
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     66.7767: real time     67.3881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7072507E-05  (-0.4933050E-04)
 number of electron      15.0000000 magnetization      -0.2747584
 augmentation part        0.0014319 magnetization       0.0000071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36771584
  -Hartree energ DENC   =      -757.72850815
  -exchange      EXHF   =        33.69657837
  -V(xc)+E(xc)   XCENC  =       -83.42516075
  PAW double counting   =    100759.49083418  -100658.55260012
  entropy T*S    EENTRO =         0.00174427
  eigenvalues    EBANDS =       -36.37303034
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94104015 eV

  energy without entropy =      -13.94278443  energy(sigma->0) =      -13.94162158
  exchange ACFDT corr.  =        -0.00180248  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7289
    SETDIJ:  cpu time      1.2456: real time      1.2513
    TRIAL :  cpu time     64.7976: real time     65.3939
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1296: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     66.8972: real time     67.5072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3032156E-04  (-0.1150106E-04)
 number of electron      15.0000000 magnetization      -0.2747678
 augmentation part        0.0014308 magnetization       0.0000072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36771584
  -Hartree energ DENC   =      -757.72823398
  -exchange      EXHF   =        33.69661669
  -V(xc)+E(xc)   XCENC  =       -83.42515635
  PAW double counting   =    100758.35049943  -100657.41227623
  entropy T*S    EENTRO =         0.00174256
  eigenvalues    EBANDS =       -36.37336441
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107048 eV

  energy without entropy =      -13.94281304  energy(sigma->0) =      -13.94165133
  exchange ACFDT corr.  =        -0.00180437  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7299
    SETDIJ:  cpu time      1.2456: real time      1.2513
    TRIAL :  cpu time     64.9207: real time     65.5175
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1296: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     67.0213: real time     67.6318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6724586E-05  (-0.1973468E-04)
 number of electron      15.0000000 magnetization      -0.2747755
 augmentation part        0.0014302 magnetization       0.0000074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36771584
  -Hartree energ DENC   =      -757.73421010
  -exchange      EXHF   =        33.69670881
  -V(xc)+E(xc)   XCENC  =       -83.42512867
  PAW double counting   =    100757.90310256  -100656.96488629
  entropy T*S    EENTRO =         0.00174119
  eigenvalues    EBANDS =       -36.36749271
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106375 eV

  energy without entropy =      -13.94280495  energy(sigma->0) =      -13.94164415
  exchange ACFDT corr.  =        -0.00180558  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7290
    SETDIJ:  cpu time      1.2475: real time      1.2531
    TRIAL :  cpu time     64.7631: real time     65.3606
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1293: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     66.8647: real time     67.4762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1006912E-04  (-0.4253162E-06)
 number of electron      15.0000000 magnetization      -0.2747829
 augmentation part        0.0014301 magnetization       0.0000075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36771584
  -Hartree energ DENC   =      -757.74074382
  -exchange      EXHF   =        33.69679434
  -V(xc)+E(xc)   XCENC  =       -83.42509971
  PAW double counting   =    100758.02279710  -100657.08458888
  entropy T*S    EENTRO =         0.00173972
  eigenvalues    EBANDS =       -36.36107414
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107382 eV

  energy without entropy =      -13.94281354  energy(sigma->0) =      -13.94165373
  exchange ACFDT corr.  =        -0.00180649  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7290
    SETDIJ:  cpu time      1.2396: real time      1.2454
    TRIAL :  cpu time     64.9167: real time     65.5114
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.6469: real time     65.2243
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time    131.6576: real time    132.8430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2187677E-05  (-0.6368691E-05)
 number of electron      15.0000000 magnetization      -0.2747907
 augmentation part        0.0014302 magnetization       0.0000076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.36771584
  -Hartree energ DENC   =      -757.74438972
  -exchange      EXHF   =        33.69685595
  -V(xc)+E(xc)   XCENC  =       -83.42508181
  PAW double counting   =    100758.32112594  -100657.38292054
  entropy T*S    EENTRO =         0.00173804
  eigenvalues    EBANDS =       -36.35748933
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107163 eV

  energy without entropy =      -13.94280967  energy(sigma->0) =      -13.94165098
  exchange ACFDT corr.  =        -0.00180751  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9490


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7875       2 -69.7052       3 -69.8333       4 -69.7203       5 -69.8114
 
 
 
 E-fermi :   3.2191     XC(G=0):  -5.0745     alpha+bet : -8.9779

 Fermi energy:         3.2191134590

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0517      1.00000
      2     -10.0696      1.00000
      3      -8.6369      1.00000
      4      -6.6299      1.00000
      5      -4.0510      1.00000
      6      -1.3706      1.00000
      7       2.0084      1.00000
      8       4.9123     -0.00000
      9       5.4357     -0.00000
     10       7.9920     -0.00000
     11       8.1401     -0.00000
     12      11.9759      0.00000
     13      12.3085      0.00000
     14      15.8875      0.00000
     15      15.8879      0.00000
     16      15.8884      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4408      1.00000
      2      -9.4570      1.00000
      3      -8.0209      1.00000
      4      -6.0067      1.00000
      5      -3.4125      1.00000
      6      -0.7467      1.00000
      7       2.6302      1.00013
      8       5.4396     -0.00000
      9       5.9457     -0.00000
     10       8.4510     -0.00000
     11       8.5915     -0.00000
     12      10.4854      0.00000
     13      11.0898      0.00000
     14      12.2700      0.00000
     15      12.4748      0.00000
     16      12.9289      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4408      1.00000
      2      -9.4570      1.00000
      3      -8.0209      1.00000
      4      -6.0067      1.00000
      5      -3.4125      1.00000
      6      -0.7467      1.00000
      7       2.6302      1.00013
      8       5.4396     -0.00000
      9       5.9457     -0.00000
     10       8.4510     -0.00000
     11       8.5915     -0.00000
     12      10.4854      0.00000
     13      11.0898      0.00000
     14      12.2700      0.00000
     15      12.4748      0.00000
     16      12.9289      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4408      1.00000
      2      -9.4570      1.00000
      3      -8.0209      1.00000
      4      -6.0067      1.00000
      5      -3.4125      1.00000
      6      -0.7467      1.00000
      7       2.6302      1.00013
      8       5.4396     -0.00000
      9       5.9457     -0.00000
     10       8.4510     -0.00000
     11       8.5915     -0.00000
     12      10.4854      0.00000
     13      11.0898      0.00000
     14      12.2700      0.00000
     15      12.4748      0.00000
     16      12.9289      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6069      1.00000
      2      -7.6174      1.00000
      3      -6.1722      1.00000
      4      -4.1416      1.00000
      5      -1.5287      1.00000
      6       1.0562      1.00000
      7       3.7972     -0.00017
      8       4.7145     -0.00000
      9       5.4404     -0.00000
     10       6.5474     -0.00000
     11       7.2075     -0.00000
     12       7.5266     -0.00000
     13       8.4091     -0.00000
     14       9.9612      0.00000
     15      10.2346      0.00000
     16      10.5847      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6069      1.00000
      2      -7.6174      1.00000
      3      -6.1722      1.00000
      4      -4.1416      1.00000
      5      -1.5287      1.00000
      6       1.0562      1.00000
      7       3.7972     -0.00017
      8       4.7145     -0.00000
      9       5.4404     -0.00000
     10       6.5474     -0.00000
     11       7.2075     -0.00000
     12       7.5266     -0.00000
     13       8.4091     -0.00000
     14       9.9612      0.00000
     15      10.2346      0.00000
     16      10.5847      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6069      1.00000
      2      -7.6174      1.00000
      3      -6.1722      1.00000
      4      -4.1416      1.00000
      5      -1.5287      1.00000
      6       1.0562      1.00000
      7       3.7972     -0.00017
      8       4.7145     -0.00000
      9       5.4404     -0.00000
     10       6.5474     -0.00000
     11       7.2075     -0.00000
     12       7.5266     -0.00000
     13       8.4091     -0.00000
     14       9.9612      0.00000
     15      10.2346      0.00000
     16      10.5847      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5398      1.00000
      2      -4.5431      1.00000
      3      -3.0988      1.00000
      4      -1.2650      1.00000
      5      -1.1428      1.00000
      6      -0.2872      1.00000
      7       1.0937      1.00000
      8       2.0945      1.00000
      9       3.4201     -0.02549
     10       4.2229     -0.00000
     11       5.8423     -0.00000
     12       7.2606     -0.00000
     13       8.0850     -0.00000
     14       9.6175      0.00000
     15      10.0237      0.00000
     16      10.4646      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5398      1.00000
      2      -4.5431      1.00000
      3      -3.0988      1.00000
      4      -1.2650      1.00000
      5      -1.1428      1.00000
      6      -0.2872      1.00000
      7       1.0937      1.00000
      8       2.0945      1.00000
      9       3.4201     -0.02549
     10       4.2229     -0.00000
     11       5.8423     -0.00000
     12       7.2606     -0.00000
     13       8.0850     -0.00000
     14       9.6175      0.00000
     15      10.0237      0.00000
     16      10.2096      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5398      1.00000
      2      -4.5431      1.00000
      3      -3.0988      1.00000
      4      -1.2650      1.00000
      5      -1.1428      1.00000
      6      -0.2872      1.00000
      7       1.0937      1.00000
      8       2.0945      1.00000
      9       3.4201     -0.02549
     10       4.2229     -0.00000
     11       5.8423     -0.00000
     12       7.2606     -0.00000
     13       8.0850     -0.00000
     14       9.6175      0.00000
     15      10.0237      0.00000
     16      10.1893      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2188      1.00000
      2      -8.2314      1.00000
      3      -6.7891      1.00000
      4      -4.7630      1.00000
      5      -2.1485      1.00000
      6       0.4781      1.00000
      7       3.7645     -0.00040
      8       6.2809     -0.00000
      9       6.8706     -0.00000
     10       7.7197     -0.00000
     11       7.8400     -0.00000
     12       8.4377     -0.00000
     13       8.6334     -0.00000
     14       9.4891      0.00000
     15       9.7533      0.00000
     16       9.8018      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2188      1.00000
      2      -8.2314      1.00000
      3      -6.7891      1.00000
      4      -4.7630      1.00000
      5      -2.1485      1.00000
      6       0.4781      1.00000
      7       3.7645     -0.00040
      8       6.2809     -0.00000
      9       6.8706     -0.00000
     10       7.7197     -0.00000
     11       7.8400     -0.00000
     12       8.4377     -0.00000
     13       8.6334     -0.00000
     14       9.4891      0.00000
     15       9.7533      0.00000
     16       9.7999      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2188      1.00000
      2      -8.2314      1.00000
      3      -6.7891      1.00000
      4      -4.7630      1.00000
      5      -2.1485      1.00000
      6       0.4781      1.00000
      7       3.7645     -0.00040
      8       6.2809     -0.00000
      9       6.8706     -0.00000
     10       7.7197     -0.00000
     11       7.8400     -0.00000
     12       8.4377     -0.00000
     13       8.6334     -0.00000
     14       9.4891      0.00000
     15       9.7533      0.00000
     16       9.8013      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7709      1.00000
      2      -5.7772      1.00000
      3      -4.3276      1.00000
      4      -2.2993      1.00000
      5       0.2303      1.00000
      6       1.6786      1.00000
      7       2.5496      1.00001
      8       3.4020     -0.01361
      9       4.3414     -0.00000
     10       5.5336     -0.00000
     11       6.0867     -0.00000
     12       6.4415     -0.00000
     13       7.0886     -0.00000
     14       8.1579     -0.00000
     15       8.6899      0.00000
     16       9.0491      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7709      1.00000
      2      -5.7772      1.00000
      3      -4.3276      1.00000
      4      -2.2993      1.00000
      5       0.2303      1.00000
      6       1.6786      1.00000
      7       2.5496      1.00001
      8       3.4020     -0.01361
      9       4.3414     -0.00000
     10       5.5336     -0.00000
     11       6.0867     -0.00000
     12       6.4415     -0.00000
     13       7.0886     -0.00000
     14       8.1579     -0.00000
     15       8.6901      0.00000
     16       9.0491      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7709      1.00000
      2      -5.7772      1.00000
      3      -4.3276      1.00000
      4      -2.2993      1.00000
      5       0.2303      1.00000
      6       1.6786      1.00000
      7       2.5496      1.00001
      8       3.4020     -0.01361
      9       4.3414     -0.00000
     10       5.5336     -0.00000
     11       6.0867     -0.00000
     12       6.4415     -0.00000
     13       7.0886     -0.00000
     14       8.1579     -0.00000
     15       8.6903      0.00000
     16       9.0491      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7709      1.00000
      2      -5.7772      1.00000
      3      -4.3276      1.00000
      4      -2.2993      1.00000
      5       0.2303      1.00000
      6       1.6786      1.00000
      7       2.5496      1.00001
      8       3.4020     -0.01361
      9       4.3414     -0.00000
     10       5.5336     -0.00000
     11       6.0867     -0.00000
     12       6.4415     -0.00000
     13       7.0886     -0.00000
     14       8.1579     -0.00000
     15       8.6900      0.00000
     16       9.0491      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7709      1.00000
      2      -5.7772      1.00000
      3      -4.3276      1.00000
      4      -2.2993      1.00000
      5       0.2303      1.00000
      6       1.6786      1.00000
      7       2.5496      1.00001
      8       3.4020     -0.01361
      9       4.3414     -0.00000
     10       5.5336     -0.00000
     11       6.0867     -0.00000
     12       6.4415     -0.00000
     13       7.0886     -0.00000
     14       8.1579     -0.00000
     15       8.6899      0.00000
     16       9.0491      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7709      1.00000
      2      -5.7772      1.00000
      3      -4.3276      1.00000
      4      -2.2993      1.00000
      5       0.2303      1.00000
      6       1.6786      1.00000
      7       2.5496      1.00001
      8       3.4020     -0.01361
      9       4.3414     -0.00000
     10       5.5336     -0.00000
     11       6.0867     -0.00000
     12       6.4415     -0.00000
     13       7.0886     -0.00000
     14       8.1579     -0.00000
     15       8.6901      0.00000
     16       9.0491      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1052      1.00000
      2      -3.0692      1.00000
      3      -2.1224      1.00000
      4      -2.0884      1.00000
      5      -0.9327      1.00000
      6      -0.4932      1.00000
      7       1.1298      1.00000
      8       1.9936      1.00000
      9       3.9465     -0.00000
     10       4.1185     -0.00000
     11       5.1969     -0.00000
     12       6.2190     -0.00000
     13       6.5174     -0.00000
     14       6.9725     -0.00000
     15       7.8168     -0.00000
     16       9.2505      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1052      1.00000
      2      -3.0692      1.00000
      3      -2.1224      1.00000
      4      -2.0884      1.00000
      5      -0.9327      1.00000
      6      -0.4932      1.00000
      7       1.1298      1.00000
      8       1.9936      1.00000
      9       3.9465     -0.00000
     10       4.1185     -0.00000
     11       5.1969     -0.00000
     12       6.2190     -0.00000
     13       6.5174     -0.00000
     14       6.9725     -0.00000
     15       7.8168     -0.00000
     16       9.2505      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1053      1.00000
      2      -3.0692      1.00000
      3      -2.1224      1.00000
      4      -2.0884      1.00000
      5      -0.9327      1.00000
      6      -0.4932      1.00000
      7       1.1298      1.00000
      8       1.9936      1.00000
      9       3.9465     -0.00000
     10       4.1185     -0.00000
     11       5.1969     -0.00000
     12       6.2190     -0.00000
     13       6.5174     -0.00000
     14       6.9725     -0.00000
     15       7.8168     -0.00000
     16       9.2505      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7048      1.00000
      2      -2.7203      1.00000
      3      -1.3010      1.00000
      4       0.4744      1.00000
      5       0.5674      1.00000
      6       0.5862      1.00000
      7       1.3441      1.00000
      8       1.5666      1.00000
      9       2.7624      1.00287
     10       2.8430      1.01153
     11       4.3160     -0.00000
     12       4.9741     -0.00000
     13       5.6770     -0.00000
     14       6.0088     -0.00000
     15       7.6904     -0.00000
     16       7.6995     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7048      1.00000
      2      -2.7203      1.00000
      3      -1.3010      1.00000
      4       0.4744      1.00000
      5       0.5674      1.00000
      6       0.5862      1.00000
      7       1.3441      1.00000
      8       1.5666      1.00000
      9       2.7624      1.00287
     10       2.8430      1.01153
     11       4.3160     -0.00000
     12       4.9741     -0.00000
     13       5.6770     -0.00000
     14       6.0088     -0.00000
     15       7.6904     -0.00000
     16       7.6995     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7048      1.00000
      2      -2.7203      1.00000
      3      -1.3010      1.00000
      4       0.4744      1.00000
      5       0.5674      1.00000
      6       0.5862      1.00000
      7       1.3441      1.00000
      8       1.5666      1.00000
      9       2.7624      1.00287
     10       2.8430      1.01153
     11       4.3160     -0.00000
     12       4.9741     -0.00000
     13       5.6770     -0.00000
     14       6.0088     -0.00000
     15       7.6904     -0.00000
     16       7.6995     -0.00000
 Fermi energy:         3.2191134590

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1411      1.00000
      2     -10.2019      1.00000
      3      -8.7351      1.00000
      4      -6.7489      1.00000
      5      -4.1634      1.00000
      6      -1.5825      1.00000
      7       1.9149      1.00000
      8       4.8418     -0.00000
      9       5.4096     -0.00000
     10       7.9496     -0.00000
     11       8.0880     -0.00000
     12      11.9206      0.00000
     13      12.2671      0.00000
     14      15.8267      0.00000
     15      15.8326      0.00000
     16      15.8384      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5310      1.00000
      2      -9.5914      1.00000
      3      -8.1208      1.00000
      4      -6.1291      1.00000
      5      -3.5290      1.00000
      6      -0.9692      1.00000
      7       2.5329      1.00001
      8       5.3652     -0.00000
      9       5.9197     -0.00000
     10       8.4048     -0.00000
     11       8.5447     -0.00000
     12      10.4111      0.00000
     13      10.9740      0.00000
     14      12.1995      0.00000
     15      12.4132      0.00000
     16      12.8769      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5310      1.00000
      2      -9.5914      1.00000
      3      -8.1208      1.00000
      4      -6.1291      1.00000
      5      -3.5290      1.00000
      6      -0.9692      1.00000
      7       2.5329      1.00001
      8       5.3652     -0.00000
      9       5.9197     -0.00000
     10       8.4048     -0.00000
     11       8.5447     -0.00000
     12      10.4111      0.00000
     13      10.9740      0.00000
     14      12.1995      0.00000
     15      12.4132      0.00000
     16      12.8769      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5310      1.00000
      2      -9.5914      1.00000
      3      -8.1208      1.00000
      4      -6.1291      1.00000
      5      -3.5290      1.00000
      6      -0.9692      1.00000
      7       2.5329      1.00001
      8       5.3652     -0.00000
      9       5.9197     -0.00000
     10       8.4048     -0.00000
     11       8.5447     -0.00000
     12      10.4111      0.00000
     13      10.9740      0.00000
     14      12.1995      0.00000
     15      12.4132      0.00000
     16      12.8769      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6998      1.00000
      2      -7.7589      1.00000
      3      -6.2759      1.00000
      4      -4.2711      1.00000
      5      -1.6478      1.00000
      6       0.8324      1.00000
      7       3.7124     -0.00135
      8       4.5437     -0.00000
      9       5.2940     -0.00000
     10       6.4591     -0.00000
     11       7.1218     -0.00000
     12       7.4887     -0.00000
     13       8.3028     -0.00000
     14       9.9159      0.00000
     15      10.1557      0.00000
     16      10.5280      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6998      1.00000
      2      -7.7589      1.00000
      3      -6.2759      1.00000
      4      -4.2711      1.00000
      5      -1.6478      1.00000
      6       0.8324      1.00000
      7       3.7124     -0.00135
      8       4.5437     -0.00000
      9       5.2940     -0.00000
     10       6.4591     -0.00000
     11       7.1218     -0.00000
     12       7.4887     -0.00000
     13       8.3028     -0.00000
     14       9.9159      0.00000
     15      10.1557      0.00000
     16      10.5280      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6998      1.00000
      2      -7.7589      1.00000
      3      -6.2759      1.00000
      4      -4.2711      1.00000
      5      -1.6478      1.00000
      6       0.8324      1.00000
      7       3.7124     -0.00135
      8       4.5437     -0.00000
      9       5.2940     -0.00000
     10       6.4591     -0.00000
     11       7.1218     -0.00000
     12       7.4887     -0.00000
     13       8.3028     -0.00000
     14       9.9159      0.00000
     15      10.1557      0.00000
     16      10.5280      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6378      1.00000
      2      -4.6980      1.00000
      3      -3.2053      1.00000
      4      -1.3678      1.00000
      5      -1.2633      1.00000
      6      -0.4358      1.00000
      7       1.0114      1.00000
      8       1.8987      1.00000
      9       3.2712      0.28774
     10       3.9836     -0.00000
     11       5.7283     -0.00000
     12       7.1627     -0.00000
     13       7.9176     -0.00000
     14       9.5486      0.00000
     15       9.9924      0.00000
     16      10.1083      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6378      1.00000
      2      -4.6980      1.00000
      3      -3.2053      1.00000
      4      -1.3678      1.00000
      5      -1.2633      1.00000
      6      -0.4358      1.00000
      7       1.0114      1.00000
      8       1.8987      1.00000
      9       3.2712      0.28774
     10       3.9836     -0.00000
     11       5.7283     -0.00000
     12       7.1627     -0.00000
     13       7.9176     -0.00000
     14       9.5486      0.00000
     15       9.9924      0.00000
     16      10.1083      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6378      1.00000
      2      -4.6980      1.00000
      3      -3.2053      1.00000
      4      -1.3678      1.00000
      5      -1.2633      1.00000
      6      -0.4358      1.00000
      7       1.0114      1.00000
      8       1.8987      1.00000
      9       3.2712      0.28774
     10       3.9836     -0.00000
     11       5.7283     -0.00000
     12       7.1627     -0.00000
     13       7.9176     -0.00000
     14       9.5486      0.00000
     15       9.9924      0.00000
     16      10.1107      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3106      1.00000
      2      -8.3702      1.00000
      3      -6.8917      1.00000
      4      -4.8908      1.00000
      5      -2.2698      1.00000
      6       0.2434      1.00000
      7       3.6616     -0.00380
      8       6.1881     -0.00000
      9       6.8504     -0.00000
     10       7.6444     -0.00000
     11       7.7689     -0.00000
     12       8.2922     -0.00000
     13       8.4895     -0.00000
     14       9.4183      0.00000
     15       9.6909      0.00000
     16       9.7352      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3106      1.00000
      2      -8.3702      1.00000
      3      -6.8917      1.00000
      4      -4.8908      1.00000
      5      -2.2698      1.00000
      6       0.2434      1.00000
      7       3.6616     -0.00380
      8       6.1881     -0.00000
      9       6.8504     -0.00000
     10       7.6444     -0.00000
     11       7.7689     -0.00000
     12       8.2922     -0.00000
     13       8.4895     -0.00000
     14       9.4183      0.00000
     15       9.6909      0.00000
     16       9.7354      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3106      1.00000
      2      -8.3702      1.00000
      3      -6.8917      1.00000
      4      -4.8908      1.00000
      5      -2.2698      1.00000
      6       0.2434      1.00000
      7       3.6616     -0.00380
      8       6.1881     -0.00000
      9       6.8504     -0.00000
     10       7.6444     -0.00000
     11       7.7689     -0.00000
     12       8.2922     -0.00000
     13       8.4895     -0.00000
     14       9.4183      0.00000
     15       9.6909      0.00000
     16       9.7385      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8658      1.00000
      2      -5.9246      1.00000
      3      -4.4321      1.00000
      4      -2.4281      1.00000
      5       0.1277      1.00000
      6       1.5960      1.00000
      7       2.4216      1.00000
      8       3.0792      0.96023
      9       4.2342     -0.00000
     10       5.4467     -0.00000
     11       5.9605     -0.00000
     12       6.3065     -0.00000
     13       6.9729     -0.00000
     14       8.0857     -0.00000
     15       8.5751     -0.00000
     16       9.0140      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8658      1.00000
      2      -5.9246      1.00000
      3      -4.4321      1.00000
      4      -2.4281      1.00000
      5       0.1277      1.00000
      6       1.5960      1.00000
      7       2.4216      1.00000
      8       3.0792      0.96023
      9       4.2342     -0.00000
     10       5.4467     -0.00000
     11       5.9605     -0.00000
     12       6.3065     -0.00000
     13       6.9729     -0.00000
     14       8.0857     -0.00000
     15       8.5755     -0.00000
     16       9.0140      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8658      1.00000
      2      -5.9246      1.00000
      3      -4.4321      1.00000
      4      -2.4281      1.00000
      5       0.1277      1.00000
      6       1.5960      1.00000
      7       2.4216      1.00000
      8       3.0792      0.96023
      9       4.2342     -0.00000
     10       5.4467     -0.00000
     11       5.9605     -0.00000
     12       6.3065     -0.00000
     13       6.9729     -0.00000
     14       8.0857     -0.00000
     15       8.5753     -0.00000
     16       9.0140      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8658      1.00000
      2      -5.9246      1.00000
      3      -4.4321      1.00000
      4      -2.4281      1.00000
      5       0.1277      1.00000
      6       1.5960      1.00000
      7       2.4216      1.00000
      8       3.0792      0.96023
      9       4.2342     -0.00000
     10       5.4467     -0.00000
     11       5.9605     -0.00000
     12       6.3065     -0.00000
     13       6.9729     -0.00000
     14       8.0857     -0.00000
     15       8.5756     -0.00000
     16       9.0140      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8658      1.00000
      2      -5.9246      1.00000
      3      -4.4321      1.00000
      4      -2.4281      1.00000
      5       0.1277      1.00000
      6       1.5960      1.00000
      7       2.4216      1.00000
      8       3.0792      0.96023
      9       4.2342     -0.00000
     10       5.4467     -0.00000
     11       5.9605     -0.00000
     12       6.3065     -0.00000
     13       6.9729     -0.00000
     14       8.0857     -0.00000
     15       8.5751     -0.00000
     16       9.0140      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8658      1.00000
      2      -5.9246      1.00000
      3      -4.4321      1.00000
      4      -2.4281      1.00000
      5       0.1277      1.00000
      6       1.5960      1.00000
      7       2.4216      1.00000
      8       3.0792      0.96023
      9       4.2342     -0.00000
     10       5.4467     -0.00000
     11       5.9605     -0.00000
     12       6.3065     -0.00000
     13       6.9729     -0.00000
     14       8.0857     -0.00000
     15       8.5752     -0.00000
     16       9.0140      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2086      1.00000
      2      -3.1612      1.00000
      3      -2.2731      1.00000
      4      -2.2552      1.00000
      5      -1.0339      1.00000
      6      -0.5937      1.00000
      7       1.0579      1.00000
      8       1.7914      1.00000
      9       3.8341     -0.00006
     10       4.0117     -0.00000
     11       5.1079     -0.00000
     12       6.0814     -0.00000
     13       6.2946     -0.00000
     14       6.7468     -0.00000
     15       7.7327     -0.00000
     16       9.1485      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2086      1.00000
      2      -3.1612      1.00000
      3      -2.2731      1.00000
      4      -2.2552      1.00000
      5      -1.0339      1.00000
      6      -0.5937      1.00000
      7       1.0579      1.00000
      8       1.7914      1.00000
      9       3.8341     -0.00006
     10       4.0117     -0.00000
     11       5.1079     -0.00000
     12       6.0814     -0.00000
     13       6.2946     -0.00000
     14       6.7468     -0.00000
     15       7.7327     -0.00000
     16       9.1483      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2086      1.00000
      2      -3.1612      1.00000
      3      -2.2731      1.00000
      4      -2.2552      1.00000
      5      -1.0339      1.00000
      6      -0.5937      1.00000
      7       1.0579      1.00000
      8       1.7914      1.00000
      9       3.8341     -0.00006
     10       4.0117     -0.00000
     11       5.1079     -0.00000
     12       6.0814     -0.00000
     13       6.2946     -0.00000
     14       6.7468     -0.00000
     15       7.7327     -0.00000
     16       9.1484      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.8000      1.00000
      2      -2.8704      1.00000
      3      -1.4024      1.00000
      4       0.3692      1.00000
      5       0.4809      1.00000
      6       0.4898      1.00000
      7       1.2331      1.00000
      8       1.4263      1.00000
      9       2.6815      1.00048
     10       2.7425      1.00192
     11       4.1349     -0.00000
     12       4.8618     -0.00000
     13       5.5252     -0.00000
     14       5.7805     -0.00000
     15       7.5690     -0.00000
     16       7.5940     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8000      1.00000
      2      -2.8704      1.00000
      3      -1.4024      1.00000
      4       0.3692      1.00000
      5       0.4809      1.00000
      6       0.4898      1.00000
      7       1.2331      1.00000
      8       1.4263      1.00000
      9       2.6815      1.00048
     10       2.7425      1.00192
     11       4.1349     -0.00000
     12       4.8618     -0.00000
     13       5.5252     -0.00000
     14       5.7805     -0.00000
     15       7.5690     -0.00000
     16       7.5940     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.8000      1.00000
      2      -2.8704      1.00000
      3      -1.4024      1.00000
      4       0.3692      1.00000
      5       0.4809      1.00000
      6       0.4898      1.00000
      7       1.2331      1.00000
      8       1.4263      1.00000
      9       2.6815      1.00048
     10       2.7425      1.00192
     11       4.1349     -0.00000
     12       4.8618     -0.00000
     13       5.5252     -0.00000
     14       5.7805     -0.00000
     15       7.5690     -0.00000
     16       7.5940     -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
  8.063  13.763  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.763  23.488  -0.000  -0.004   0.000  -0.000  -0.014   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.003  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.758   0.000   0.000
 -0.008  -0.014   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.003   0.000   0.000  -0.010   0.000
 13.766  23.492   0.000  -0.006   0.000   0.000  -0.017   0.000
  0.000   0.000   1.881  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.006  -0.000   1.881  -0.000  -0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.763  -0.000   0.000
 -0.010  -0.017  -0.000   5.470  -0.000  -0.000  15.770  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.310 -61.598  -0.000   0.236   0.000   0.000  -0.076  -0.000
-61.598  32.906   0.000  -0.135  -0.000  -0.000   0.042   0.000
 -0.000   0.000   2.143  -0.000  -0.000  -0.332  -0.000   0.000
  0.236  -0.135  -0.000   1.742   0.000  -0.000  -0.268  -0.000
  0.000  -0.000  -0.000   0.000   2.143   0.000  -0.000  -0.332
  0.000  -0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.076   0.042  -0.000  -0.268  -0.000   0.000   0.041   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
 -2.252   1.189  -0.000   0.449   0.000   0.000  -0.064  -0.000
  1.189  -0.628   0.000  -0.238  -0.000  -0.000   0.034   0.000
 -0.000   0.000  -0.013  -0.000  -0.000   0.002   0.000   0.000
  0.449  -0.238  -0.000  -0.053  -0.000   0.000   0.008   0.000
  0.000  -0.000  -0.000  -0.000  -0.013   0.000   0.000   0.002
  0.000  -0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000
 -0.064   0.034   0.000   0.008   0.000  -0.000  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.002  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0021
    FORHF :  cpu time     44.8359: real time     45.1779
    FORNL :  cpu time      0.3896: real time      0.3952
    FORCOR:  cpu time      1.9543: real time      1.9662
    OFIELD:  cpu time      0.0006: real time      0.0006

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.769E-06 -.324E-06 0.190E+03   0.509E-13 0.295E-13 -.189E+03   0.934E-06 0.240E-06 -.188E+01
   -.234E-07 0.126E-05 0.942E+02   -.325E-14 0.499E-15 -.948E+02   -.699E-07 -.131E-05 0.580E+00
   -.164E-05 0.350E-05 -.652E-01   -.161E-12 -.929E-13 0.662E-01   0.162E-05 -.358E-05 0.747E-02
   -.303E-08 0.156E-05 -.942E+02   0.155E-12 0.933E-13 0.948E+02   0.249E-08 -.158E-05 -.569E+00
   -.215E-06 0.446E-06 -.190E+03   -.517E-13 -.273E-13 0.188E+03   0.113E-06 -.273E-06 0.186E+01
 -----------------------------------------------------------------------------------------------
   -.217E-05 0.711E-05 0.559E-02   -.971E-14 0.313E-14 0.000E+00   0.259E-05 -.651E-05 -.192E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.011015
      0.00000      0.00000      2.27351         0.000000      0.000000     -0.001348
      1.42873      0.82488      4.54795        -0.000000     -0.000000      0.007477
      2.85746      1.64976      6.82368         0.000001      0.000000      0.008938
      0.00000      0.00000      9.10045        -0.000000      0.000000     -0.004052
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.003491


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94107163 eV

  energy  without entropy=      -13.94280967  energy(sigma->0) =      -13.94165098
 
 d Force =-0.2807792E-05[-0.782E-05, 0.221E-05]  d Energy =-0.1512934E-05-0.129E-05
 d Force =-0.2926698E-01[-0.293E-01,-0.292E-01]  d Ewald  =-0.2926698E-01-0.495E-09


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


    POTLOK:  cpu time      1.9685: real time      1.9808


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.743E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.3788
 eigenvalue spectrum of G is  0.1203  2.6374


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


    WAVPRE:  cpu time      0.0061: real time      0.0518
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0330: real time      0.0331
    POTLOK:  cpu time      1.9657: real time      1.9783
    EDDIAG:  cpu time     64.3771: real time     64.9509
    CHARGE:  cpu time      0.1290: real time      0.1303
 writing wavefunctions
     LOOP+:  cpu time    715.7238: real time    722.5959


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


    POTLOK:  cpu time      0.7236: real time      0.7300
    SETDIJ:  cpu time      1.2468: real time      1.2528
    TRIAL :  cpu time     65.2045: real time     65.8001
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.3094: real time     67.9195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5375447E-04  (-0.1449987E-03)
 number of electron      15.0000000 magnetization      -0.2746833
 augmentation part        0.0014270 magnetization       0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.34223260
  -Hartree energ DENC   =      -757.67269551
  -exchange      EXHF   =        33.69700124
  -V(xc)+E(xc)   XCENC  =       -83.42503470
  PAW double counting   =    100754.84113286  -100653.90297011
  entropy T*S    EENTRO =         0.00176806
  eigenvalues    EBANDS =       -36.40383704
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94102007 eV

  energy without entropy =      -13.94278813  energy(sigma->0) =      -13.94160942
  exchange ACFDT corr.  =        -0.00177883  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7302
    SETDIJ:  cpu time      1.2422: real time      1.2482
    TRIAL :  cpu time     65.1311: real time     65.7288
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1291: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.2282: real time     67.8401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2633489E-04  (-0.2683930E-04)
 number of electron      15.0000000 magnetization      -0.2746706
 augmentation part        0.0014270 magnetization       0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.34223260
  -Hartree energ DENC   =      -757.69668363
  -exchange      EXHF   =        33.69718427
  -V(xc)+E(xc)   XCENC  =       -83.42496315
  PAW double counting   =    100755.47857849  -100654.54042558
  entropy T*S    EENTRO =         0.00177084
  eigenvalues    EBANDS =       -36.38012172
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94104640 eV

  energy without entropy =      -13.94281724  energy(sigma->0) =      -13.94163668
  exchange ACFDT corr.  =        -0.00177673  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7296
    SETDIJ:  cpu time      1.2453: real time      1.2511
    TRIAL :  cpu time     64.8992: real time     65.4959
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1298: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     66.9999: real time     67.6099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2021683E-04  (-0.2758514E-04)
 number of electron      15.0000000 magnetization      -0.2746580
 augmentation part        0.0014273 magnetization       0.0000055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.34223260
  -Hartree energ DENC   =      -757.71719294
  -exchange      EXHF   =        33.69735428
  -V(xc)+E(xc)   XCENC  =       -83.42489625
  PAW double counting   =    100756.02339857  -100655.08525071
  entropy T*S    EENTRO =         0.00177329
  eigenvalues    EBANDS =       -36.35986725
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106662 eV

  energy without entropy =      -13.94283991  energy(sigma->0) =      -13.94165772
  exchange ACFDT corr.  =        -0.00177379  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7300
    SETDIJ:  cpu time      1.2446: real time      1.2505
    TRIAL :  cpu time     65.1368: real time     65.7321
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1298: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     67.2369: real time     67.8457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2808374E-06  (-0.1375758E-04)
 number of electron      15.0000000 magnetization      -0.2746494
 augmentation part        0.0014282 magnetization       0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.34223260
  -Hartree energ DENC   =      -757.72412056
  -exchange      EXHF   =        33.69742877
  -V(xc)+E(xc)   XCENC  =       -83.42486511
  PAW double counting   =    100756.50300770  -100655.56486870
  entropy T*S    EENTRO =         0.00177461
  eigenvalues    EBANDS =       -36.35303858
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106634 eV

  energy without entropy =      -13.94284095  energy(sigma->0) =      -13.94165787
  exchange ACFDT corr.  =        -0.00177137  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7295
    SETDIJ:  cpu time      1.2438: real time      1.2496
    TRIAL :  cpu time     64.8934: real time     65.4877
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     64.5146: real time     65.0914
    CHARGE:  cpu time      0.1292: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time    131.5063: real time    132.6911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8607662E-05  (-0.3760699E-05)
 number of electron      15.0000000 magnetization      -0.2746434
 augmentation part        0.0014295 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.34223260
  -Hartree energ DENC   =      -757.72182955
  -exchange      EXHF   =        33.69736087
  -V(xc)+E(xc)   XCENC  =       -83.42486479
  PAW double counting   =    100757.23951851  -100656.30137836
  entropy T*S    EENTRO =         0.00177533
  eigenvalues    EBANDS =       -36.35532749
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107495 eV

  energy without entropy =      -13.94285027  energy(sigma->0) =      -13.94166672
  exchange ACFDT corr.  =        -0.00177009  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9813


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7934       2 -69.7096       3 -69.8341       4 -69.7148       5 -69.8041
 
 
 
 E-fermi :   3.2191     XC(G=0):  -5.0744     alpha+bet : -8.9779

 Fermi energy:         3.2190505289

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0510      1.00000
      2     -10.0704      1.00000
      3      -8.6374      1.00000
      4      -6.6287      1.00000
      5      -4.0507      1.00000
      6      -1.3701      1.00000
      7       2.0083      1.00000
      8       4.9129     -0.00000
      9       5.4355     -0.00000
     10       7.9920     -0.00000
     11       8.1402     -0.00000
     12      11.9759      0.00000
     13      12.3086      0.00000
     14      15.8883      0.00000
     15      15.8886      0.00000
     16      15.8889      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4401      1.00000
      2      -9.4578      1.00000
      3      -8.0213      1.00000
      4      -6.0055      1.00000
      5      -3.4122      1.00000
      6      -0.7463      1.00000
      7       2.6301      1.00013
      8       5.4402     -0.00000
      9       5.9454     -0.00000
     10       8.4510     -0.00000
     11       8.5915     -0.00000
     12      10.4860      0.00000
     13      11.0889      0.00000
     14      12.2697      0.00000
     15      12.4749      0.00000
     16      12.9290      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4401      1.00000
      2      -9.4578      1.00000
      3      -8.0213      1.00000
      4      -6.0055      1.00000
      5      -3.4122      1.00000
      6      -0.7463      1.00000
      7       2.6301      1.00013
      8       5.4402     -0.00000
      9       5.9454     -0.00000
     10       8.4510     -0.00000
     11       8.5915     -0.00000
     12      10.4860      0.00000
     13      11.0889      0.00000
     14      12.2697      0.00000
     15      12.4749      0.00000
     16      12.9290      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4401      1.00000
      2      -9.4578      1.00000
      3      -8.0213      1.00000
      4      -6.0055      1.00000
      5      -3.4122      1.00000
      6      -0.7463      1.00000
      7       2.6301      1.00013
      8       5.4402     -0.00000
      9       5.9454     -0.00000
     10       8.4510     -0.00000
     11       8.5915     -0.00000
     12      10.4860      0.00000
     13      11.0889      0.00000
     14      12.2697      0.00000
     15      12.4749      0.00000
     16      12.9290      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6062      1.00000
      2      -7.6182      1.00000
      3      -6.1726      1.00000
      4      -4.1404      1.00000
      5      -1.5283      1.00000
      6       1.0567      1.00000
      7       3.7977     -0.00017
      8       4.7143     -0.00000
      9       5.4395     -0.00000
     10       6.5470     -0.00000
     11       7.2081     -0.00000
     12       7.5264     -0.00000
     13       8.4101     -0.00000
     14       9.9612      0.00000
     15      10.2347      0.00000
     16      10.5849      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6062      1.00000
      2      -7.6182      1.00000
      3      -6.1726      1.00000
      4      -4.1404      1.00000
      5      -1.5283      1.00000
      6       1.0567      1.00000
      7       3.7977     -0.00017
      8       4.7143     -0.00000
      9       5.4395     -0.00000
     10       6.5470     -0.00000
     11       7.2081     -0.00000
     12       7.5264     -0.00000
     13       8.4101     -0.00000
     14       9.9612      0.00000
     15      10.2347      0.00000
     16      10.5849      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6062      1.00000
      2      -7.6182      1.00000
      3      -6.1726      1.00000
      4      -4.1404      1.00000
      5      -1.5284      1.00000
      6       1.0567      1.00000
      7       3.7977     -0.00017
      8       4.7143     -0.00000
      9       5.4395     -0.00000
     10       6.5470     -0.00000
     11       7.2081     -0.00000
     12       7.5264     -0.00000
     13       8.4101     -0.00000
     14       9.9612      0.00000
     15      10.2347      0.00000
     16      10.5849      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5391      1.00000
      2      -4.5440      1.00000
      3      -3.0993      1.00000
      4      -1.2644      1.00000
      5      -1.1416      1.00000
      6      -0.2881      1.00000
      7       1.0936      1.00000
      8       2.0945      1.00000
      9       3.4212     -0.02597
     10       4.2233     -0.00000
     11       5.8427     -0.00000
     12       7.2605     -0.00000
     13       8.0854     -0.00000
     14       9.6180      0.00000
     15      10.0236      0.00000
     16      10.4537      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5391      1.00000
      2      -4.5440      1.00000
      3      -3.0993      1.00000
      4      -1.2644      1.00000
      5      -1.1416      1.00000
      6      -0.2881      1.00000
      7       1.0936      1.00000
      8       2.0945      1.00000
      9       3.4212     -0.02597
     10       4.2233     -0.00000
     11       5.8427     -0.00000
     12       7.2605     -0.00000
     13       8.0854     -0.00000
     14       9.6180      0.00000
     15      10.0236      0.00000
     16      10.2060      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5391      1.00000
      2      -4.5440      1.00000
      3      -3.0993      1.00000
      4      -1.2644      1.00000
      5      -1.1416      1.00000
      6      -0.2881      1.00000
      7       1.0936      1.00000
      8       2.0945      1.00000
      9       3.4212     -0.02597
     10       4.2233     -0.00000
     11       5.8427     -0.00000
     12       7.2605     -0.00000
     13       8.0854     -0.00000
     14       9.6180      0.00000
     15      10.0236      0.00000
     16      10.1885      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2181      1.00000
      2      -8.2323      1.00000
      3      -6.7895      1.00000
      4      -4.7618      1.00000
      5      -2.1481      1.00000
      6       0.4786      1.00000
      7       3.7644     -0.00040
      8       6.2813     -0.00000
      9       6.8705     -0.00000
     10       7.7199     -0.00000
     11       7.8408     -0.00000
     12       8.4371     -0.00000
     13       8.6321     -0.00000
     14       9.4885      0.00000
     15       9.7535      0.00000
     16       9.8016      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2181      1.00000
      2      -8.2323      1.00000
      3      -6.7895      1.00000
      4      -4.7618      1.00000
      5      -2.1481      1.00000
      6       0.4786      1.00000
      7       3.7644     -0.00040
      8       6.2813     -0.00000
      9       6.8705     -0.00000
     10       7.7199     -0.00000
     11       7.8408     -0.00000
     12       8.4371     -0.00000
     13       8.6321     -0.00000
     14       9.4885      0.00000
     15       9.7535      0.00000
     16       9.7999      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2181      1.00000
      2      -8.2323      1.00000
      3      -6.7895      1.00000
      4      -4.7618      1.00000
      5      -2.1481      1.00000
      6       0.4786      1.00000
      7       3.7644     -0.00040
      8       6.2813     -0.00000
      9       6.8705     -0.00000
     10       7.7199     -0.00000
     11       7.8408     -0.00000
     12       8.4371     -0.00000
     13       8.6321     -0.00000
     14       9.4885      0.00000
     15       9.7535      0.00000
     16       9.8011      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7702      1.00000
      2      -5.7781      1.00000
      3      -4.3281      1.00000
      4      -2.2981      1.00000
      5       0.2306      1.00000
      6       1.6791      1.00000
      7       2.5496      1.00001
      8       3.4016     -0.01297
      9       4.3409     -0.00000
     10       5.5340     -0.00000
     11       6.0877     -0.00000
     12       6.4413     -0.00000
     13       7.0879     -0.00000
     14       8.1577     -0.00000
     15       8.6906      0.00000
     16       9.0488      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7702      1.00000
      2      -5.7781      1.00000
      3      -4.3281      1.00000
      4      -2.2981      1.00000
      5       0.2306      1.00000
      6       1.6791      1.00000
      7       2.5496      1.00001
      8       3.4016     -0.01297
      9       4.3409     -0.00000
     10       5.5340     -0.00000
     11       6.0877     -0.00000
     12       6.4413     -0.00000
     13       7.0879     -0.00000
     14       8.1577     -0.00000
     15       8.6908      0.00000
     16       9.0488      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7702      1.00000
      2      -5.7781      1.00000
      3      -4.3281      1.00000
      4      -2.2981      1.00000
      5       0.2306      1.00000
      6       1.6791      1.00000
      7       2.5496      1.00001
      8       3.4016     -0.01297
      9       4.3409     -0.00000
     10       5.5340     -0.00000
     11       6.0877     -0.00000
     12       6.4413     -0.00000
     13       7.0879     -0.00000
     14       8.1577     -0.00000
     15       8.6910      0.00000
     16       9.0488      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7702      1.00000
      2      -5.7781      1.00000
      3      -4.3281      1.00000
      4      -2.2981      1.00000
      5       0.2306      1.00000
      6       1.6791      1.00000
      7       2.5496      1.00001
      8       3.4016     -0.01297
      9       4.3409     -0.00000
     10       5.5340     -0.00000
     11       6.0877     -0.00000
     12       6.4413     -0.00000
     13       7.0879     -0.00000
     14       8.1577     -0.00000
     15       8.6907      0.00000
     16       9.0488      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7702      1.00000
      2      -5.7781      1.00000
      3      -4.3281      1.00000
      4      -2.2981      1.00000
      5       0.2306      1.00000
      6       1.6791      1.00000
      7       2.5496      1.00001
      8       3.4016     -0.01297
      9       4.3409     -0.00000
     10       5.5340     -0.00000
     11       6.0877     -0.00000
     12       6.4413     -0.00000
     13       7.0879     -0.00000
     14       8.1577     -0.00000
     15       8.6906      0.00000
     16       9.0488      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7702      1.00000
      2      -5.7781      1.00000
      3      -4.3281      1.00000
      4      -2.2981      1.00000
      5       0.2306      1.00000
      6       1.6791      1.00000
      7       2.5496      1.00001
      8       3.4016     -0.01297
      9       4.3409     -0.00000
     10       5.5340     -0.00000
     11       6.0877     -0.00000
     12       6.4413     -0.00000
     13       7.0879     -0.00000
     14       8.1577     -0.00000
     15       8.6907      0.00000
     16       9.0488      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1047      1.00000
      2      -3.0684      1.00000
      3      -2.1236      1.00000
      4      -2.0891      1.00000
      5      -0.9333      1.00000
      6      -0.4935      1.00000
      7       1.1310      1.00000
      8       1.9946      1.00000
      9       3.9467     -0.00000
     10       4.1188     -0.00000
     11       5.1972     -0.00000
     12       6.2191     -0.00000
     13       6.5180     -0.00000
     14       6.9722     -0.00000
     15       7.8164     -0.00000
     16       9.2499      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1047      1.00000
      2      -3.0684      1.00000
      3      -2.1236      1.00000
      4      -2.0891      1.00000
      5      -0.9333      1.00000
      6      -0.4935      1.00000
      7       1.1310      1.00000
      8       1.9946      1.00000
      9       3.9467     -0.00000
     10       4.1188     -0.00000
     11       5.1972     -0.00000
     12       6.2191     -0.00000
     13       6.5180     -0.00000
     14       6.9722     -0.00000
     15       7.8164     -0.00000
     16       9.2499      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1047      1.00000
      2      -3.0684      1.00000
      3      -2.1236      1.00000
      4      -2.0891      1.00000
      5      -0.9333      1.00000
      6      -0.4935      1.00000
      7       1.1310      1.00000
      8       1.9946      1.00000
      9       3.9467     -0.00000
     10       4.1188     -0.00000
     11       5.1972     -0.00000
     12       6.2191     -0.00000
     13       6.5180     -0.00000
     14       6.9722     -0.00000
     15       7.8164     -0.00000
     16       9.2499      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7041      1.00000
      2      -2.7212      1.00000
      3      -1.3015      1.00000
      4       0.4748      1.00000
      5       0.5684      1.00000
      6       0.5873      1.00000
      7       1.3429      1.00000
      8       1.5660      1.00000
      9       2.7623      1.00283
     10       2.8427      1.01137
     11       4.3160     -0.00000
     12       4.9752     -0.00000
     13       5.6781     -0.00000
     14       6.0091     -0.00000
     15       7.6910     -0.00000
     16       7.6995     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7041      1.00000
      2      -2.7212      1.00000
      3      -1.3015      1.00000
      4       0.4748      1.00000
      5       0.5684      1.00000
      6       0.5873      1.00000
      7       1.3429      1.00000
      8       1.5660      1.00000
      9       2.7623      1.00283
     10       2.8427      1.01137
     11       4.3160     -0.00000
     12       4.9752     -0.00000
     13       5.6781     -0.00000
     14       6.0091     -0.00000
     15       7.6910     -0.00000
     16       7.6995     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7041      1.00000
      2      -2.7212      1.00000
      3      -1.3015      1.00000
      4       0.4748      1.00000
      5       0.5684      1.00000
      6       0.5873      1.00000
      7       1.3429      1.00000
      8       1.5660      1.00000
      9       2.7623      1.00283
     10       2.8427      1.01137
     11       4.3160     -0.00000
     12       4.9752     -0.00000
     13       5.6781     -0.00000
     14       6.0091     -0.00000
     15       7.6910     -0.00000
     16       7.6995     -0.00000
 Fermi energy:         3.2190505289

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1403      1.00000
      2     -10.2026      1.00000
      3      -8.7355      1.00000
      4      -6.7476      1.00000
      5      -4.1631      1.00000
      6      -1.5822      1.00000
      7       1.9147      1.00000
      8       4.8424     -0.00000
      9       5.4093     -0.00000
     10       7.9496     -0.00000
     11       8.0880     -0.00000
     12      11.9206      0.00000
     13      12.2673      0.00000
     14      15.8272      0.00000
     15      15.8336      0.00000
     16      15.8394      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5302      1.00000
      2      -9.5921      1.00000
      3      -8.1212      1.00000
      4      -6.1279      1.00000
      5      -3.5287      1.00000
      6      -0.9689      1.00000
      7       2.5327      1.00001
      8       5.3658     -0.00000
      9       5.9194     -0.00000
     10       8.4049     -0.00000
     11       8.5447     -0.00000
     12      10.4118      0.00000
     13      10.9733      0.00000
     14      12.1993      0.00000
     15      12.4132      0.00000
     16      12.8769      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5302      1.00000
      2      -9.5921      1.00000
      3      -8.1212      1.00000
      4      -6.1279      1.00000
      5      -3.5287      1.00000
      6      -0.9689      1.00000
      7       2.5327      1.00001
      8       5.3658     -0.00000
      9       5.9194     -0.00000
     10       8.4049     -0.00000
     11       8.5447     -0.00000
     12      10.4118      0.00000
     13      10.9733      0.00000
     14      12.1993      0.00000
     15      12.4132      0.00000
     16      12.8769      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5302      1.00000
      2      -9.5921      1.00000
      3      -8.1212      1.00000
      4      -6.1279      1.00000
      5      -3.5287      1.00000
      6      -0.9689      1.00000
      7       2.5327      1.00001
      8       5.3658     -0.00000
      9       5.9194     -0.00000
     10       8.4049     -0.00000
     11       8.5447     -0.00000
     12      10.4118      0.00000
     13      10.9733      0.00000
     14      12.1993      0.00000
     15      12.4132      0.00000
     16      12.8769      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6990      1.00000
      2      -7.7596      1.00000
      3      -6.2762      1.00000
      4      -4.2698      1.00000
      5      -1.6476      1.00000
      6       0.8327      1.00000
      7       3.7129     -0.00134
      8       4.5435     -0.00000
      9       5.2933     -0.00000
     10       6.4589     -0.00000
     11       7.1225     -0.00000
     12       7.4885     -0.00000
     13       8.3041     -0.00000
     14       9.9159      0.00000
     15      10.1558      0.00000
     16      10.5283      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6990      1.00000
      2      -7.7596      1.00000
      3      -6.2762      1.00000
      4      -4.2698      1.00000
      5      -1.6476      1.00000
      6       0.8327      1.00000
      7       3.7129     -0.00134
      8       4.5435     -0.00000
      9       5.2933     -0.00000
     10       6.4589     -0.00000
     11       7.1225     -0.00000
     12       7.4885     -0.00000
     13       8.3041     -0.00000
     14       9.9159      0.00000
     15      10.1558      0.00000
     16      10.5283      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6990      1.00000
      2      -7.7596      1.00000
      3      -6.2762      1.00000
      4      -4.2698      1.00000
      5      -1.6476      1.00000
      6       0.8327      1.00000
      7       3.7129     -0.00134
      8       4.5435     -0.00000
      9       5.2933     -0.00000
     10       6.4589     -0.00000
     11       7.1225     -0.00000
     12       7.4885     -0.00000
     13       8.3041     -0.00000
     14       9.9159      0.00000
     15      10.1558      0.00000
     16      10.5283      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6370      1.00000
      2      -4.6988      1.00000
      3      -3.2056      1.00000
      4      -1.3671      1.00000
      5      -1.2619      1.00000
      6      -0.4366      1.00000
      7       1.0114      1.00000
      8       1.8987      1.00000
      9       3.2727      0.28453
     10       3.9838     -0.00000
     11       5.7287     -0.00000
     12       7.1627     -0.00000
     13       7.9179     -0.00000
     14       9.5491      0.00000
     15       9.9922      0.00000
     16      10.1090      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6370      1.00000
      2      -4.6988      1.00000
      3      -3.2056      1.00000
      4      -1.3671      1.00000
      5      -1.2619      1.00000
      6      -0.4366      1.00000
      7       1.0114      1.00000
      8       1.8987      1.00000
      9       3.2727      0.28453
     10       3.9838     -0.00000
     11       5.7287     -0.00000
     12       7.1627     -0.00000
     13       7.9179     -0.00000
     14       9.5491      0.00000
     15       9.9922      0.00000
     16      10.1090      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6370      1.00000
      2      -4.6988      1.00000
      3      -3.2056      1.00000
      4      -1.3671      1.00000
      5      -1.2619      1.00000
      6      -0.4366      1.00000
      7       1.0114      1.00000
      8       1.8987      1.00000
      9       3.2727      0.28453
     10       3.9838     -0.00000
     11       5.7287     -0.00000
     12       7.1627     -0.00000
     13       7.9179     -0.00000
     14       9.5491      0.00000
     15       9.9922      0.00000
     16      10.1111      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3098      1.00000
      2      -8.3710      1.00000
      3      -6.8920      1.00000
      4      -4.8895      1.00000
      5      -2.2695      1.00000
      6       0.2437      1.00000
      7       3.6615     -0.00381
      8       6.1885     -0.00000
      9       6.8503     -0.00000
     10       7.6447     -0.00000
     11       7.7698     -0.00000
     12       8.2917     -0.00000
     13       8.4883     -0.00000
     14       9.4179      0.00000
     15       9.6911      0.00000
     16       9.7352      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3098      1.00000
      2      -8.3710      1.00000
      3      -6.8920      1.00000
      4      -4.8895      1.00000
      5      -2.2695      1.00000
      6       0.2437      1.00000
      7       3.6615     -0.00381
      8       6.1885     -0.00000
      9       6.8503     -0.00000
     10       7.6447     -0.00000
     11       7.7698     -0.00000
     12       8.2917     -0.00000
     13       8.4883     -0.00000
     14       9.4179      0.00000
     15       9.6911      0.00000
     16       9.7354      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3098      1.00000
      2      -8.3710      1.00000
      3      -6.8920      1.00000
      4      -4.8895      1.00000
      5      -2.2695      1.00000
      6       0.2437      1.00000
      7       3.6615     -0.00381
      8       6.1885     -0.00000
      9       6.8503     -0.00000
     10       7.6447     -0.00000
     11       7.7698     -0.00000
     12       8.2917     -0.00000
     13       8.4883     -0.00000
     14       9.4179      0.00000
     15       9.6912      0.00000
     16       9.7383      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8650      1.00000
      2      -5.9254      1.00000
      3      -4.4325      1.00000
      4      -2.4268      1.00000
      5       0.1280      1.00000
      6       1.5966      1.00000
      7       2.4215      1.00000
      8       3.0788      0.96156
      9       4.2338     -0.00000
     10       5.4471     -0.00000
     11       5.9617     -0.00000
     12       6.3064     -0.00000
     13       6.9723     -0.00000
     14       8.0857     -0.00000
     15       8.5758     -0.00000
     16       9.0137      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8650      1.00000
      2      -5.9254      1.00000
      3      -4.4325      1.00000
      4      -2.4268      1.00000
      5       0.1280      1.00000
      6       1.5966      1.00000
      7       2.4215      1.00000
      8       3.0788      0.96156
      9       4.2338     -0.00000
     10       5.4471     -0.00000
     11       5.9617     -0.00000
     12       6.3064     -0.00000
     13       6.9723     -0.00000
     14       8.0857     -0.00000
     15       8.5761     -0.00000
     16       9.0137      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8650      1.00000
      2      -5.9254      1.00000
      3      -4.4325      1.00000
      4      -2.4268      1.00000
      5       0.1280      1.00000
      6       1.5966      1.00000
      7       2.4215      1.00000
      8       3.0788      0.96156
      9       4.2338     -0.00000
     10       5.4471     -0.00000
     11       5.9617     -0.00000
     12       6.3064     -0.00000
     13       6.9723     -0.00000
     14       8.0857     -0.00000
     15       8.5760     -0.00000
     16       9.0137      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8650      1.00000
      2      -5.9254      1.00000
      3      -4.4325      1.00000
      4      -2.4268      1.00000
      5       0.1280      1.00000
      6       1.5966      1.00000
      7       2.4215      1.00000
      8       3.0788      0.96156
      9       4.2338     -0.00000
     10       5.4471     -0.00000
     11       5.9617     -0.00000
     12       6.3064     -0.00000
     13       6.9723     -0.00000
     14       8.0857     -0.00000
     15       8.5762     -0.00000
     16       9.0137      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8650      1.00000
      2      -5.9254      1.00000
      3      -4.4325      1.00000
      4      -2.4268      1.00000
      5       0.1280      1.00000
      6       1.5966      1.00000
      7       2.4215      1.00000
      8       3.0788      0.96156
      9       4.2338     -0.00000
     10       5.4471     -0.00000
     11       5.9617     -0.00000
     12       6.3064     -0.00000
     13       6.9723     -0.00000
     14       8.0857     -0.00000
     15       8.5758     -0.00000
     16       9.0138      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8650      1.00000
      2      -5.9254      1.00000
      3      -4.4325      1.00000
      4      -2.4268      1.00000
      5       0.1280      1.00000
      6       1.5966      1.00000
      7       2.4215      1.00000
      8       3.0788      0.96156
      9       4.2338     -0.00000
     10       5.4471     -0.00000
     11       5.9617     -0.00000
     12       6.3064     -0.00000
     13       6.9723     -0.00000
     14       8.0857     -0.00000
     15       8.5759     -0.00000
     16       9.0138      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -3.1603      1.00000
      3      -2.2741      1.00000
      4      -2.2558      1.00000
      5      -1.0343      1.00000
      6      -0.5940      1.00000
      7       1.0594      1.00000
      8       1.7927      1.00000
      9       3.8343     -0.00006
     10       4.0121     -0.00000
     11       5.1083     -0.00000
     12       6.0814     -0.00000
     13       6.2952     -0.00000
     14       6.7464     -0.00000
     15       7.7325     -0.00000
     16       9.1479      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -3.1603      1.00000
      3      -2.2741      1.00000
      4      -2.2558      1.00000
      5      -1.0343      1.00000
      6      -0.5940      1.00000
      7       1.0594      1.00000
      8       1.7927      1.00000
      9       3.8343     -0.00006
     10       4.0121     -0.00000
     11       5.1083     -0.00000
     12       6.0814     -0.00000
     13       6.2952     -0.00000
     14       6.7464     -0.00000
     15       7.7325     -0.00000
     16       9.1477      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -3.1603      1.00000
      3      -2.2741      1.00000
      4      -2.2558      1.00000
      5      -1.0343      1.00000
      6      -0.5940      1.00000
      7       1.0594      1.00000
      8       1.7927      1.00000
      9       3.8343     -0.00006
     10       4.0121     -0.00000
     11       5.1083     -0.00000
     12       6.0814     -0.00000
     13       6.2952     -0.00000
     14       6.7464     -0.00000
     15       7.7325     -0.00000
     16       9.1478      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7993      1.00000
      2      -2.8712      1.00000
      3      -1.4028      1.00000
      4       0.3698      1.00000
      5       0.4820      1.00000
      6       0.4909      1.00000
      7       1.2321      1.00000
      8       1.4259      1.00000
      9       2.6814      1.00047
     10       2.7423      1.00189
     11       4.1349     -0.00000
     12       4.8630     -0.00000
     13       5.5264     -0.00000
     14       5.7807     -0.00000
     15       7.5696     -0.00000
     16       7.5940     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7993      1.00000
      2      -2.8712      1.00000
      3      -1.4028      1.00000
      4       0.3698      1.00000
      5       0.4820      1.00000
      6       0.4909      1.00000
      7       1.2321      1.00000
      8       1.4259      1.00000
      9       2.6814      1.00047
     10       2.7423      1.00189
     11       4.1349     -0.00000
     12       4.8630     -0.00000
     13       5.5264     -0.00000
     14       5.7807     -0.00000
     15       7.5696     -0.00000
     16       7.5940     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7993      1.00000
      2      -2.8712      1.00000
      3      -1.4028      1.00000
      4       0.3698      1.00000
      5       0.4820      1.00000
      6       0.4909      1.00000
      7       1.2321      1.00000
      8       1.4259      1.00000
      9       2.6814      1.00047
     10       2.7423      1.00189
     11       4.1349     -0.00000
     12       4.8630     -0.00000
     13       5.5264     -0.00000
     14       5.7807     -0.00000
     15       7.5696     -0.00000
     16       7.5940     -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
  8.063  13.764  -0.000  -0.003   0.000  -0.000  -0.008   0.000
 13.764  23.489  -0.000  -0.005   0.000  -0.000  -0.014   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.005   0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.008  -0.014  -0.000   5.469   0.000  -0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.003   0.000   0.000  -0.010   0.000
 13.766  23.493   0.000  -0.006   0.000   0.000  -0.017   0.000
  0.000   0.000   1.881  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.006  -0.000   1.881  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.763  -0.000   0.000
 -0.010  -0.017  -0.000   5.471  -0.000  -0.000  15.770  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.321 -61.604   0.000   0.239  -0.000  -0.000  -0.077   0.000
-61.604  32.909  -0.000  -0.136   0.000   0.000   0.042  -0.000
  0.000  -0.000   2.143   0.000  -0.000  -0.332  -0.000   0.000
  0.239  -0.136   0.000   1.742  -0.000  -0.000  -0.268  -0.000
 -0.000   0.000  -0.000  -0.000   2.143   0.000  -0.000  -0.332
 -0.000   0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.077   0.042  -0.000  -0.268  -0.000   0.000   0.041   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
 -2.252   1.190   0.000   0.450  -0.000  -0.000  -0.064   0.000
  1.190  -0.628  -0.000  -0.238   0.000   0.000   0.034  -0.000
  0.000  -0.000  -0.013   0.000   0.000   0.002  -0.000   0.000
  0.450  -0.238   0.000  -0.053  -0.000  -0.000   0.008   0.000
 -0.000   0.000   0.000  -0.000  -0.013   0.000   0.000   0.002
 -0.000   0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000
 -0.064   0.034  -0.000   0.008   0.000   0.000  -0.001  -0.000
  0.000  -0.000   0.000   0.000   0.002  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.8505: real time     45.1975
    FORNL :  cpu time      0.3929: real time      0.3990
    FORCOR:  cpu time      1.9550: real time      1.9672
    OFIELD:  cpu time      0.0005: real time      0.0006

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.519E-06 -.512E-06 0.190E+03   0.501E-13 0.285E-13 -.189E+03   0.416E-06 0.719E-06 -.188E+01
   0.969E-06 -.357E-05 0.942E+02   0.612E-15 0.346E-14 -.947E+02   -.146E-05 0.404E-05 0.594E+00
   -.499E-07 -.716E-05 -.453E-01   -.162E-12 -.914E-13 0.564E-01   0.349E-07 0.748E-05 0.529E-02
   -.111E-05 0.143E-05 -.942E+02   0.158E-12 0.984E-13 0.948E+02   0.154E-05 -.123E-05 -.580E+00
   0.767E-06 -.108E-05 -.190E+03   -.565E-13 -.359E-13 0.188E+03   -.627E-06 0.949E-06 0.187E+01
 -----------------------------------------------------------------------------------------------
   0.730E-06 -.111E-04 0.255E-01   -.971E-14 0.313E-14 0.284E-13   -.885E-07 0.120E-04 0.237E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.017116
      0.00000      0.00000      2.27284        -0.000000      0.000000      0.006242
      1.42873      0.82488      4.54801        -0.000000     -0.000000      0.010522
      2.85746      1.64976      6.82411         0.000001      0.000000      0.006537
      0.00000      0.00000      9.10004         0.000000     -0.000000     -0.006185
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.028119


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94107495 eV

  energy  without entropy=      -13.94285027  energy(sigma->0) =      -13.94166672
 
 d Force = 0.4323619E-05[ 0.181E-05, 0.684E-05]  d Energy = 0.3311754E-05 0.101E-05
 d Force = 0.2548324E-01[ 0.255E-01, 0.255E-01]  d Ewald  = 0.2548324E-01 0.243E-09


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


    POTLOK:  cpu time      1.9649: real time      1.9768


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.111E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9345
 eigenvalue spectrum of G is  2.9345  2.9345


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


    WAVPRE:  cpu time      0.0061: real time      0.0470
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0328: real time      0.0330
    POTLOK:  cpu time      1.9677: real time      1.9808
    EDDIAG:  cpu time     63.8935: real time     64.4658
    CHARGE:  cpu time      0.1296: real time      0.1309
 writing wavefunctions
     LOOP+:  cpu time    515.7951: real time    520.7400


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


    POTLOK:  cpu time      0.7242: real time      0.7306
    SETDIJ:  cpu time      1.2439: real time      1.2498
    TRIAL :  cpu time     64.3730: real time     64.9613
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1291: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     66.4754: real time     67.0782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1021088E-02  (-0.3534547E-02)
 number of electron      15.0000000 magnetization      -0.2746144
 augmentation part        0.0014290 magnetization       0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.30607863
  -Hartree energ DENC   =      -757.69940087
  -exchange      EXHF   =        33.69708853
  -V(xc)+E(xc)   XCENC  =       -83.42496849
  PAW double counting   =    100757.46106198  -100656.52288764
  entropy T*S    EENTRO =         0.00177782
  eigenvalues    EBANDS =       -36.34018147
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94004525 eV

  energy without entropy =      -13.94182307  energy(sigma->0) =      -13.94063786
  exchange ACFDT corr.  =        -0.00176928  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2429: real time      1.2492
    TRIAL :  cpu time     64.3880: real time     64.9798
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     66.4861: real time     67.0918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4938346E-03  (-0.5153897E-03)
 number of electron      15.0000000 magnetization      -0.2746116
 augmentation part        0.0014293 magnetization       0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.30607863
  -Hartree energ DENC   =      -757.67384835
  -exchange      EXHF   =        33.69702258
  -V(xc)+E(xc)   XCENC  =       -83.42499131
  PAW double counting   =    100757.36119387  -100656.42303741
  entropy T*S    EENTRO =         0.00177861
  eigenvalues    EBANDS =       -36.36611916
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94053908 eV

  energy without entropy =      -13.94231770  energy(sigma->0) =      -13.94113196
  exchange ACFDT corr.  =        -0.00176964  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7301
    SETDIJ:  cpu time      1.2470: real time      1.2526
    TRIAL :  cpu time     64.7901: real time     65.3875
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1293: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     66.8920: real time     67.5032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3915964E-03  (-0.6364963E-03)
 number of electron      15.0000000 magnetization      -0.2746045
 augmentation part        0.0014297 magnetization       0.0000055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.30607863
  -Hartree energ DENC   =      -757.66281820
  -exchange      EXHF   =        33.69700261
  -V(xc)+E(xc)   XCENC  =       -83.42499801
  PAW double counting   =    100757.34246043  -100656.40429148
  entropy T*S    EENTRO =         0.00178035
  eigenvalues    EBANDS =       -36.37752753
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94093068 eV

  energy without entropy =      -13.94271103  energy(sigma->0) =      -13.94152413
  exchange ACFDT corr.  =        -0.00176862  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7294
    SETDIJ:  cpu time      1.2447: real time      1.2505
    TRIAL :  cpu time     64.4716: real time     65.0634
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1290: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     66.5709: real time     67.1760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6181341E-04  (-0.3174283E-03)
 number of electron      15.0000000 magnetization      -0.2746077
 augmentation part        0.0014302 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.30607863
  -Hartree energ DENC   =      -757.67157404
  -exchange      EXHF   =        33.69703705
  -V(xc)+E(xc)   XCENC  =       -83.42498464
  PAW double counting   =    100757.62629238  -100656.68811745
  entropy T*S    EENTRO =         0.00177980
  eigenvalues    EBANDS =       -36.36876539
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94086887 eV

  energy without entropy =      -13.94264867  energy(sigma->0) =      -13.94146213
  exchange ACFDT corr.  =        -0.00176751  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7303
    SETDIJ:  cpu time      1.2479: real time      1.2535
    TRIAL :  cpu time     64.4653: real time     65.0573
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1292: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     66.5684: real time     67.1738

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1960709E-03  (-0.7862014E-04)
 number of electron      15.0000000 magnetization      -0.2746069
 augmentation part        0.0014306 magnetization       0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.30607863
  -Hartree energ DENC   =      -757.68173953
  -exchange      EXHF   =        33.69707042
  -V(xc)+E(xc)   XCENC  =       -83.42496961
  PAW double counting   =    100758.04331030  -100657.10513929
  entropy T*S    EENTRO =         0.00177981
  eigenvalues    EBANDS =       -36.35883991
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94106494 eV

  energy without entropy =      -13.94284475  energy(sigma->0) =      -13.94165821
  exchange ACFDT corr.  =        -0.00176761  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7296
    SETDIJ:  cpu time      1.2453: real time      1.2511
    TRIAL :  cpu time     64.4825: real time     65.0731
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1293: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     66.5821: real time     67.1870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5485343E-04  (-0.1308890E-03)
 number of electron      15.0000000 magnetization      -0.2746040
 augmentation part        0.0014311 magnetization       0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.30607863
  -Hartree energ DENC   =      -757.68295203
  -exchange      EXHF   =        33.69707643
  -V(xc)+E(xc)   XCENC  =       -83.42496562
  PAW double counting   =    100758.39747699  -100657.45931520
  entropy T*S    EENTRO =         0.00178048
  eigenvalues    EBANDS =       -36.35757335
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94101008 eV

  energy without entropy =      -13.94279056  energy(sigma->0) =      -13.94160358
  exchange ACFDT corr.  =        -0.00176742  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2453: real time      1.2511
    TRIAL :  cpu time     64.4353: real time     65.0273
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1296: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     66.5358: real time     67.1411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6667439E-04  (-0.1431066E-05)
 number of electron      15.0000000 magnetization      -0.2746011
 augmentation part        0.0014315 magnetization       0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.30607863
  -Hartree energ DENC   =      -757.67851380
  -exchange      EXHF   =        33.69706680
  -V(xc)+E(xc)   XCENC  =       -83.42496862
  PAW double counting   =    100758.59998178  -100657.66180960
  entropy T*S    EENTRO =         0.00178109
  eigenvalues    EBANDS =       -36.36207668
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107676 eV

  energy without entropy =      -13.94285785  energy(sigma->0) =      -13.94167046
  exchange ACFDT corr.  =        -0.00176676  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7296
    SETDIJ:  cpu time      1.2457: real time      1.2514
    TRIAL :  cpu time     64.7297: real time     65.3230
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     66.8308: real time     67.4378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1808511E-04  (-0.4302998E-04)
 number of electron      15.0000000 magnetization      -0.2746009
 augmentation part        0.0014318 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.30607863
  -Hartree energ DENC   =      -757.67580198
  -exchange      EXHF   =        33.69706209
  -V(xc)+E(xc)   XCENC  =       -83.42497011
  PAW double counting   =    100758.79755904  -100657.85938032
  entropy T*S    EENTRO =         0.00178113
  eigenvalues    EBANDS =       -36.36477136
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94105867 eV

  energy without entropy =      -13.94283980  energy(sigma->0) =      -13.94165238
  exchange ACFDT corr.  =        -0.00176622  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7297
    SETDIJ:  cpu time      1.2430: real time      1.2489
    TRIAL :  cpu time     64.3967: real time     64.9868
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1295: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.4948: real time     67.0991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1766338E-04  ( 0.1953702E-05)
 number of electron      15.0000000 magnetization      -0.2746002
 augmentation part        0.0014320 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.30607863
  -Hartree energ DENC   =      -757.67679799
  -exchange      EXHF   =        33.69706718
  -V(xc)+E(xc)   XCENC  =       -83.42496761
  PAW double counting   =    100759.04166836  -100658.10349320
  entropy T*S    EENTRO =         0.00178134
  eigenvalues    EBANDS =       -36.36379709
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107634 eV

  energy without entropy =      -13.94285767  energy(sigma->0) =      -13.94167012
  exchange ACFDT corr.  =        -0.00176605  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7294
    SETDIJ:  cpu time      1.2443: real time      1.2503
    TRIAL :  cpu time     64.6293: real time     65.2201
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1295: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     66.7286: real time     67.3329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3645633E-05  (-0.1185791E-04)
 number of electron      15.0000000 magnetization      -0.2745989
 augmentation part        0.0014322 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.30607863
  -Hartree energ DENC   =      -757.67891749
  -exchange      EXHF   =        33.69707531
  -V(xc)+E(xc)   XCENC  =       -83.42496437
  PAW double counting   =    100759.26024269  -100658.32206883
  entropy T*S    EENTRO =         0.00178172
  eigenvalues    EBANDS =       -36.36168421
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107269 eV

  energy without entropy =      -13.94285441  energy(sigma->0) =      -13.94166660
  exchange ACFDT corr.  =        -0.00176584  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7304
    SETDIJ:  cpu time      1.2463: real time      1.2521
    TRIAL :  cpu time     65.0005: real time     65.5981
    CORREC:  cpu time      0.0015: real time      0.0016
    EDDIAG:  cpu time     64.3421: real time     64.9228
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time    131.4443: real time    132.6363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3622845E-05  ( 0.1650359E-06)
 number of electron      15.0000000 magnetization      -0.2745978
 augmentation part        0.0014324 magnetization       0.0000049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       460.30607863
  -Hartree energ DENC   =      -757.67958027
  -exchange      EXHF   =        33.69707725
  -V(xc)+E(xc)   XCENC  =       -83.42496313
  PAW double counting   =    100759.41965464  -100658.48147806
  entropy T*S    EENTRO =         0.00178202
  eigenvalues    EBANDS =       -36.36103283
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.94107631 eV

  energy without entropy =      -13.94285833  energy(sigma->0) =      -13.94167032
  exchange ACFDT corr.  =        -0.00176552  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1106


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7934       2 -69.7092       3 -69.8333       4 -69.7169       5 -69.8057
 
 
 
 E-fermi :   3.2193     XC(G=0):  -5.0744     alpha+bet : -8.9779

 Fermi energy:         3.2192818394

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0511      1.00000
      2     -10.0712      1.00000
      3      -8.6378      1.00000
      4      -6.6291      1.00000
      5      -4.0511      1.00000
      6      -1.3704      1.00000
      7       2.0079      1.00000
      8       4.9129     -0.00000
      9       5.4360     -0.00000
     10       7.9922     -0.00000
     11       8.1403     -0.00000
     12      11.9761      0.00000
     13      12.3086      0.00000
     14      15.8884      0.00000
     15      15.8886      0.00000
     16      15.8888      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4402      1.00000
      2      -9.4585      1.00000
      3      -8.0217      1.00000
      4      -6.0059      1.00000
      5      -3.4126      1.00000
      6      -0.7466      1.00000
      7       2.6298      1.00012
      8       5.4402     -0.00000
      9       5.9459     -0.00000
     10       8.4512     -0.00000
     11       8.5917     -0.00000
     12      10.4860      0.00000
     13      11.0882      0.00000
     14      12.2693      0.00000
     15      12.4749      0.00000
     16      12.9289      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4402      1.00000
      2      -9.4585      1.00000
      3      -8.0217      1.00000
      4      -6.0059      1.00000
      5      -3.4126      1.00000
      6      -0.7466      1.00000
      7       2.6298      1.00012
      8       5.4402     -0.00000
      9       5.9459     -0.00000
     10       8.4512     -0.00000
     11       8.5917     -0.00000
     12      10.4860      0.00000
     13      11.0882      0.00000
     14      12.2693      0.00000
     15      12.4749      0.00000
     16      12.9289      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4402      1.00000
      2      -9.4585      1.00000
      3      -8.0217      1.00000
      4      -6.0059      1.00000
      5      -3.4126      1.00000
      6      -0.7466      1.00000
      7       2.6298      1.00012
      8       5.4402     -0.00000
      9       5.9459     -0.00000
     10       8.4512     -0.00000
     11       8.5917     -0.00000
     12      10.4860      0.00000
     13      11.0882      0.00000
     14      12.2693      0.00000
     15      12.4749      0.00000
     16      12.9289      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6063      1.00000
      2      -7.6190      1.00000
      3      -6.1731      1.00000
      4      -4.1408      1.00000
      5      -1.5288      1.00000
      6       1.0564      1.00000
      7       3.7975     -0.00017
      8       4.7140     -0.00000
      9       5.4388     -0.00000
     10       6.5468     -0.00000
     11       7.2080     -0.00000
     12       7.5268     -0.00000
     13       8.4098     -0.00000
     14       9.9613      0.00000
     15      10.2347      0.00000
     16      10.5846      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6063      1.00000
      2      -7.6190      1.00000
      3      -6.1731      1.00000
      4      -4.1408      1.00000
      5      -1.5288      1.00000
      6       1.0564      1.00000
      7       3.7975     -0.00017
      8       4.7140     -0.00000
      9       5.4388     -0.00000
     10       6.5468     -0.00000
     11       7.2080     -0.00000
     12       7.5268     -0.00000
     13       8.4098     -0.00000
     14       9.9613      0.00000
     15      10.2347      0.00000
     16      10.5846      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6063      1.00000
      2      -7.6190      1.00000
      3      -6.1731      1.00000
      4      -4.1408      1.00000
      5      -1.5288      1.00000
      6       1.0564      1.00000
      7       3.7975     -0.00017
      8       4.7140     -0.00000
      9       5.4388     -0.00000
     10       6.5468     -0.00000
     11       7.2080     -0.00000
     12       7.5268     -0.00000
     13       8.4098     -0.00000
     14       9.9613      0.00000
     15      10.2347      0.00000
     16      10.5846      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5391      1.00000
      2      -4.5447      1.00000
      3      -3.0998      1.00000
      4      -1.2645      1.00000
      5      -1.1419      1.00000
      6      -0.2889      1.00000
      7       1.0931      1.00000
      8       2.0940      1.00000
      9       3.4208     -0.02588
     10       4.2230     -0.00000
     11       5.8422     -0.00000
     12       7.2602     -0.00000
     13       8.0851     -0.00000
     14       9.6179      0.00000
     15      10.0240      0.00000
     16      10.4239      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5391      1.00000
      2      -4.5447      1.00000
      3      -3.0998      1.00000
      4      -1.2645      1.00000
      5      -1.1419      1.00000
      6      -0.2889      1.00000
      7       1.0931      1.00000
      8       2.0940      1.00000
      9       3.4208     -0.02588
     10       4.2230     -0.00000
     11       5.8422     -0.00000
     12       7.2602     -0.00000
     13       8.0851     -0.00000
     14       9.6179      0.00000
     15      10.0240      0.00000
     16      10.1958      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5391      1.00000
      2      -4.5447      1.00000
      3      -3.0998      1.00000
      4      -1.2645      1.00000
      5      -1.1419      1.00000
      6      -0.2889      1.00000
      7       1.0931      1.00000
      8       2.0940      1.00000
      9       3.4208     -0.02588
     10       4.2230     -0.00000
     11       5.8422     -0.00000
     12       7.2602     -0.00000
     13       8.0850     -0.00000
     14       9.6179      0.00000
     15      10.0240      0.00000
     16      10.1842      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2182      1.00000
      2      -8.2330      1.00000
      3      -6.7899      1.00000
      4      -4.7622      1.00000
      5      -2.1486      1.00000
      6       0.4782      1.00000
      7       3.7641     -0.00040
      8       6.2812     -0.00000
      9       6.8709     -0.00000
     10       7.7199     -0.00000
     11       7.8410     -0.00000
     12       8.4363     -0.00000
     13       8.6314     -0.00000
     14       9.4884      0.00000
     15       9.7532      0.00000
     16       9.8009      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2182      1.00000
      2      -8.2330      1.00000
      3      -6.7899      1.00000
      4      -4.7622      1.00000
      5      -2.1486      1.00000
      6       0.4782      1.00000
      7       3.7641     -0.00040
      8       6.2812     -0.00000
      9       6.8709     -0.00000
     10       7.7199     -0.00000
     11       7.8410     -0.00000
     12       8.4363     -0.00000
     13       8.6314     -0.00000
     14       9.4884      0.00000
     15       9.7532      0.00000
     16       9.7993      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2182      1.00000
      2      -8.2330      1.00000
      3      -6.7899      1.00000
      4      -4.7622      1.00000
      5      -2.1486      1.00000
      6       0.4782      1.00000
      7       3.7641     -0.00040
      8       6.2812     -0.00000
      9       6.8709     -0.00000
     10       7.7199     -0.00000
     11       7.8410     -0.00000
     12       8.4363     -0.00000
     13       8.6314     -0.00000
     14       9.4884      0.00000
     15       9.7532      0.00000
     16       9.8005      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7703      1.00000
      2      -5.7789      1.00000
      3      -4.3285      1.00000
      4      -2.2984      1.00000
      5       0.2302      1.00000
      6       1.6790      1.00000
      7       2.5490      1.00001
      8       3.4011     -0.01292
      9       4.3405     -0.00000
     10       5.5338     -0.00000
     11       6.0874     -0.00000
     12       6.4409     -0.00000
     13       7.0873     -0.00000
     14       8.1574     -0.00000
     15       8.6903      0.00000
     16       9.0493      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7703      1.00000
      2      -5.7789      1.00000
      3      -4.3285      1.00000
      4      -2.2984      1.00000
      5       0.2302      1.00000
      6       1.6790      1.00000
      7       2.5490      1.00001
      8       3.4011     -0.01292
      9       4.3405     -0.00000
     10       5.5338     -0.00000
     11       6.0874     -0.00000
     12       6.4409     -0.00000
     13       7.0873     -0.00000
     14       8.1574     -0.00000
     15       8.6904      0.00000
     16       9.0493      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7703      1.00000
      2      -5.7789      1.00000
      3      -4.3285      1.00000
      4      -2.2984      1.00000
      5       0.2302      1.00000
      6       1.6790      1.00000
      7       2.5490      1.00001
      8       3.4011     -0.01292
      9       4.3405     -0.00000
     10       5.5338     -0.00000
     11       6.0874     -0.00000
     12       6.4409     -0.00000
     13       7.0873     -0.00000
     14       8.1574     -0.00000
     15       8.6906      0.00000
     16       9.0493      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7703      1.00000
      2      -5.7789      1.00000
      3      -4.3285      1.00000
      4      -2.2984      1.00000
      5       0.2302      1.00000
      6       1.6790      1.00000
      7       2.5490      1.00001
      8       3.4011     -0.01292
      9       4.3405     -0.00000
     10       5.5338     -0.00000
     11       6.0874     -0.00000
     12       6.4409     -0.00000
     13       7.0873     -0.00000
     14       8.1574     -0.00000
     15       8.6904      0.00000
     16       9.0493      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7703      1.00000
      2      -5.7789      1.00000
      3      -4.3285      1.00000
      4      -2.2984      1.00000
      5       0.2302      1.00000
      6       1.6790      1.00000
      7       2.5490      1.00001
      8       3.4011     -0.01292
      9       4.3405     -0.00000
     10       5.5338     -0.00000
     11       6.0874     -0.00000
     12       6.4409     -0.00000
     13       7.0873     -0.00000
     14       8.1574     -0.00000
     15       8.6903      0.00000
     16       9.0493      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7703      1.00000
      2      -5.7789      1.00000
      3      -4.3285      1.00000
      4      -2.2984      1.00000
      5       0.2302      1.00000
      6       1.6790      1.00000
      7       2.5490      1.00001
      8       3.4011     -0.01292
      9       4.3405     -0.00000
     10       5.5338     -0.00000
     11       6.0874     -0.00000
     12       6.4409     -0.00000
     13       7.0873     -0.00000
     14       8.1574     -0.00000
     15       8.6904      0.00000
     16       9.0493      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1047      1.00000
      2      -3.0685      1.00000
      3      -2.1244      1.00000
      4      -2.0897      1.00000
      5      -0.9337      1.00000
      6      -0.4940      1.00000
      7       1.1306      1.00000
      8       1.9942      1.00000
      9       3.9462     -0.00000
     10       4.1185     -0.00000
     11       5.1971     -0.00000
     12       6.2185     -0.00000
     13       6.5177     -0.00000
     14       6.9717     -0.00000
     15       7.8160     -0.00000
     16       9.2495      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1047      1.00000
      2      -3.0685      1.00000
      3      -2.1244      1.00000
      4      -2.0897      1.00000
      5      -0.9337      1.00000
      6      -0.4940      1.00000
      7       1.1306      1.00000
      8       1.9942      1.00000
      9       3.9462     -0.00000
     10       4.1185     -0.00000
     11       5.1971     -0.00000
     12       6.2185     -0.00000
     13       6.5177     -0.00000
     14       6.9717     -0.00000
     15       7.8160     -0.00000
     16       9.2495      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1047      1.00000
      2      -3.0685      1.00000
      3      -2.1244      1.00000
      4      -2.0897      1.00000
      5      -0.9337      1.00000
      6      -0.4940      1.00000
      7       1.1306      1.00000
      8       1.9942      1.00000
      9       3.9462     -0.00000
     10       4.1185     -0.00000
     11       5.1971     -0.00000
     12       6.2185     -0.00000
     13       6.5177     -0.00000
     14       6.9717     -0.00000
     15       7.8160     -0.00000
     16       9.2495      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7041      1.00000
      2      -2.7220      1.00000
      3      -1.3019      1.00000
      4       0.4745      1.00000
      5       0.5683      1.00000
      6       0.5873      1.00000
      7       1.3422      1.00000
      8       1.5654      1.00000
      9       2.7618      1.00283
     10       2.8422      1.01138
     11       4.3156     -0.00000
     12       4.9748     -0.00000
     13       5.6777     -0.00000
     14       6.0088     -0.00000
     15       7.6905     -0.00000
     16       7.6991     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7041      1.00000
      2      -2.7220      1.00000
      3      -1.3019      1.00000
      4       0.4745      1.00000
      5       0.5683      1.00000
      6       0.5873      1.00000
      7       1.3422      1.00000
      8       1.5654      1.00000
      9       2.7618      1.00283
     10       2.8422      1.01138
     11       4.3156     -0.00000
     12       4.9748     -0.00000
     13       5.6777     -0.00000
     14       6.0088     -0.00000
     15       7.6905     -0.00000
     16       7.6991     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7041      1.00000
      2      -2.7220      1.00000
      3      -1.3019      1.00000
      4       0.4745      1.00000
      5       0.5683      1.00000
      6       0.5873      1.00000
      7       1.3422      1.00000
      8       1.5654      1.00000
      9       2.7618      1.00283
     10       2.8422      1.01138
     11       4.3156     -0.00000
     12       4.9748     -0.00000
     13       5.6777     -0.00000
     14       6.0088     -0.00000
     15       7.6905     -0.00000
     16       7.6991     -0.00000
 Fermi energy:         3.2192818394

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1403      1.00000
      2     -10.2033      1.00000
      3      -8.7358      1.00000
      4      -6.7479      1.00000
      5      -4.1635      1.00000
      6      -1.5825      1.00000
      7       1.9143      1.00000
      8       4.8424     -0.00000
      9       5.4098     -0.00000
     10       7.9498     -0.00000
     11       8.0882     -0.00000
     12      11.9207      0.00000
     13      12.2672      0.00000
     14      15.8271      0.00000
     15      15.8334      0.00000
     16      15.8394      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5303      1.00000
      2      -9.5929      1.00000
      3      -8.1215      1.00000
      4      -6.1281      1.00000
      5      -3.5292      1.00000
      6      -0.9693      1.00000
      7       2.5324      1.00001
      8       5.3657     -0.00000
      9       5.9199     -0.00000
     10       8.4050     -0.00000
     11       8.5448     -0.00000
     12      10.4118      0.00000
     13      10.9726      0.00000
     14      12.1989      0.00000
     15      12.4133      0.00000
     16      12.8769      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5303      1.00000
      2      -9.5929      1.00000
      3      -8.1215      1.00000
      4      -6.1281      1.00000
      5      -3.5292      1.00000
      6      -0.9693      1.00000
      7       2.5324      1.00001
      8       5.3657     -0.00000
      9       5.9199     -0.00000
     10       8.4050     -0.00000
     11       8.5448     -0.00000
     12      10.4118      0.00000
     13      10.9726      0.00000
     14      12.1989      0.00000
     15      12.4133      0.00000
     16      12.8769      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5303      1.00000
      2      -9.5929      1.00000
      3      -8.1215      1.00000
      4      -6.1281      1.00000
      5      -3.5292      1.00000
      6      -0.9693      1.00000
      7       2.5324      1.00001
      8       5.3657     -0.00000
      9       5.9199     -0.00000
     10       8.4050     -0.00000
     11       8.5448     -0.00000
     12      10.4118      0.00000
     13      10.9726      0.00000
     14      12.1989      0.00000
     15      12.4133      0.00000
     16      12.8769      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6990      1.00000
      2      -7.7603      1.00000
      3      -6.2766      1.00000
      4      -4.2701      1.00000
      5      -1.6480      1.00000
      6       0.8323      1.00000
      7       3.7127     -0.00134
      8       4.5432     -0.00000
      9       5.2926     -0.00000
     10       6.4586     -0.00000
     11       7.1224     -0.00000
     12       7.4889     -0.00000
     13       8.3038     -0.00000
     14       9.9160      0.00000
     15      10.1558      0.00000
     16      10.5281      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6990      1.00000
      2      -7.7603      1.00000
      3      -6.2766      1.00000
      4      -4.2701      1.00000
      5      -1.6480      1.00000
      6       0.8323      1.00000
      7       3.7127     -0.00134
      8       4.5432     -0.00000
      9       5.2926     -0.00000
     10       6.4586     -0.00000
     11       7.1224     -0.00000
     12       7.4889     -0.00000
     13       8.3038     -0.00000
     14       9.9160      0.00000
     15      10.1558      0.00000
     16      10.5281      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6990      1.00000
      2      -7.7603      1.00000
      3      -6.2766      1.00000
      4      -4.2701      1.00000
      5      -1.6480      1.00000
      6       0.8323      1.00000
      7       3.7127     -0.00134
      8       4.5432     -0.00000
      9       5.2926     -0.00000
     10       6.4586     -0.00000
     11       7.1224     -0.00000
     12       7.4889     -0.00000
     13       8.3038     -0.00000
     14       9.9160      0.00000
     15      10.1558      0.00000
     16      10.5281      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6370      1.00000
      2      -4.6995      1.00000
      3      -3.2060      1.00000
      4      -1.3673      1.00000
      5      -1.2621      1.00000
      6      -0.4373      1.00000
      7       1.0109      1.00000
      8       1.8983      1.00000
      9       3.2724      0.28407
     10       3.9835     -0.00000
     11       5.7283     -0.00000
     12       7.1623     -0.00000
     13       7.9175     -0.00000
     14       9.5490      0.00000
     15       9.9926      0.00000
     16      10.1090      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6370      1.00000
      2      -4.6995      1.00000
      3      -3.2060      1.00000
      4      -1.3673      1.00000
      5      -1.2621      1.00000
      6      -0.4373      1.00000
      7       1.0109      1.00000
      8       1.8983      1.00000
      9       3.2724      0.28407
     10       3.9835     -0.00000
     11       5.7283     -0.00000
     12       7.1623     -0.00000
     13       7.9175     -0.00000
     14       9.5490      0.00000
     15       9.9926      0.00000
     16      10.1090      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6370      1.00000
      2      -4.6995      1.00000
      3      -3.2060      1.00000
      4      -1.3673      1.00000
      5      -1.2621      1.00000
      6      -0.4373      1.00000
      7       1.0109      1.00000
      8       1.8983      1.00000
      9       3.2724      0.28407
     10       3.9835     -0.00000
     11       5.7283     -0.00000
     12       7.1623     -0.00000
     13       7.9175     -0.00000
     14       9.5490      0.00000
     15       9.9926      0.00000
     16      10.1103      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3099      1.00000
      2      -8.3717      1.00000
      3      -6.8924      1.00000
      4      -4.8898      1.00000
      5      -2.2699      1.00000
      6       0.2433      1.00000
      7       3.6612     -0.00384
      8       6.1884     -0.00000
      9       6.8507     -0.00000
     10       7.6447     -0.00000
     11       7.7700     -0.00000
     12       8.2910     -0.00000
     13       8.4875     -0.00000
     14       9.4177      0.00000
     15       9.6910      0.00000
     16       9.7347      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3099      1.00000
      2      -8.3717      1.00000
      3      -6.8924      1.00000
      4      -4.8898      1.00000
      5      -2.2699      1.00000
      6       0.2433      1.00000
      7       3.6612     -0.00384
      8       6.1884     -0.00000
      9       6.8507     -0.00000
     10       7.6447     -0.00000
     11       7.7700     -0.00000
     12       8.2910     -0.00000
     13       8.4875     -0.00000
     14       9.4177      0.00000
     15       9.6910      0.00000
     16       9.7349      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.3099      1.00000
      2      -8.3717      1.00000
      3      -6.8924      1.00000
      4      -4.8898      1.00000
      5      -2.2699      1.00000
      6       0.2433      1.00000
      7       3.6612     -0.00384
      8       6.1884     -0.00000
      9       6.8507     -0.00000
     10       7.6447     -0.00000
     11       7.7700     -0.00000
     12       8.2910     -0.00000
     13       8.4875     -0.00000
     14       9.4177      0.00000
     15       9.6910      0.00000
     16       9.7376      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8651      1.00000
      2      -5.9261      1.00000
      3      -4.4329      1.00000
      4      -2.4271      1.00000
      5       0.1276      1.00000
      6       1.5965      1.00000
      7       2.4210      1.00000
      8       3.0783      0.96171
      9       4.2335     -0.00000
     10       5.4470     -0.00000
     11       5.9615     -0.00000
     12       6.3059     -0.00000
     13       6.9718     -0.00000
     14       8.0854     -0.00000
     15       8.5755     -0.00000
     16       9.0142      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8651      1.00000
      2      -5.9261      1.00000
      3      -4.4329      1.00000
      4      -2.4271      1.00000
      5       0.1276      1.00000
      6       1.5965      1.00000
      7       2.4210      1.00000
      8       3.0783      0.96171
      9       4.2335     -0.00000
     10       5.4470     -0.00000
     11       5.9615     -0.00000
     12       6.3059     -0.00000
     13       6.9718     -0.00000
     14       8.0854     -0.00000
     15       8.5757     -0.00000
     16       9.0142      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8651      1.00000
      2      -5.9261      1.00000
      3      -4.4329      1.00000
      4      -2.4271      1.00000
      5       0.1276      1.00000
      6       1.5965      1.00000
      7       2.4210      1.00000
      8       3.0783      0.96171
      9       4.2335     -0.00000
     10       5.4470     -0.00000
     11       5.9615     -0.00000
     12       6.3059     -0.00000
     13       6.9718     -0.00000
     14       8.0854     -0.00000
     15       8.5756     -0.00000
     16       9.0142      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8651      1.00000
      2      -5.9261      1.00000
      3      -4.4329      1.00000
      4      -2.4271      1.00000
      5       0.1276      1.00000
      6       1.5965      1.00000
      7       2.4210      1.00000
      8       3.0783      0.96171
      9       4.2335     -0.00000
     10       5.4470     -0.00000
     11       5.9615     -0.00000
     12       6.3059     -0.00000
     13       6.9718     -0.00000
     14       8.0854     -0.00000
     15       8.5758     -0.00000
     16       9.0142      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8651      1.00000
      2      -5.9261      1.00000
      3      -4.4329      1.00000
      4      -2.4271      1.00000
      5       0.1276      1.00000
      6       1.5965      1.00000
      7       2.4210      1.00000
      8       3.0783      0.96171
      9       4.2335     -0.00000
     10       5.4470     -0.00000
     11       5.9615     -0.00000
     12       6.3059     -0.00000
     13       6.9718     -0.00000
     14       8.0854     -0.00000
     15       8.5755     -0.00000
     16       9.0142      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8651      1.00000
      2      -5.9261      1.00000
      3      -4.4329      1.00000
      4      -2.4271      1.00000
      5       0.1276      1.00000
      6       1.5965      1.00000
      7       2.4210      1.00000
      8       3.0783      0.96171
      9       4.2335     -0.00000
     10       5.4470     -0.00000
     11       5.9615     -0.00000
     12       6.3059     -0.00000
     13       6.9718     -0.00000
     14       8.0854     -0.00000
     15       8.5755     -0.00000
     16       9.0142      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -3.1604      1.00000
      3      -2.2749      1.00000
      4      -2.2565      1.00000
      5      -1.0347      1.00000
      6      -0.5943      1.00000
      7       1.0591      1.00000
      8       1.7925      1.00000
      9       3.8339     -0.00006
     10       4.0118     -0.00000
     11       5.1081     -0.00000
     12       6.0808     -0.00000
     13       6.2948     -0.00000
     14       6.7459     -0.00000
     15       7.7321     -0.00000
     16       9.1474      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -3.1604      1.00000
      3      -2.2749      1.00000
      4      -2.2565      1.00000
      5      -1.0347      1.00000
      6      -0.5943      1.00000
      7       1.0591      1.00000
      8       1.7925      1.00000
      9       3.8339     -0.00006
     10       4.0118     -0.00000
     11       5.1081     -0.00000
     12       6.0808     -0.00000
     13       6.2948     -0.00000
     14       6.7459     -0.00000
     15       7.7321     -0.00000
     16       9.1472      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.2079      1.00000
      2      -3.1604      1.00000
      3      -2.2749      1.00000
      4      -2.2565      1.00000
      5      -1.0347      1.00000
      6      -0.5943      1.00000
      7       1.0591      1.00000
      8       1.7925      1.00000
      9       3.8339     -0.00006
     10       4.0118     -0.00000
     11       5.1081     -0.00000
     12       6.0808     -0.00000
     13       6.2948     -0.00000
     14       6.7459     -0.00000
     15       7.7321     -0.00000
     16       9.1473      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7993      1.00000
      2      -2.8719      1.00000
      3      -1.4032      1.00000
      4       0.3694      1.00000
      5       0.4819      1.00000
      6       0.4910      1.00000
      7       1.2313      1.00000
      8       1.4252      1.00000
      9       2.6810      1.00047
     10       2.7419      1.00189
     11       4.1345     -0.00000
     12       4.8627     -0.00000
     13       5.5262     -0.00000
     14       5.7804     -0.00000
     15       7.5692     -0.00000
     16       7.5936     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7993      1.00000
      2      -2.8719      1.00000
      3      -1.4032      1.00000
      4       0.3694      1.00000
      5       0.4819      1.00000
      6       0.4910      1.00000
      7       1.2313      1.00000
      8       1.4252      1.00000
      9       2.6810      1.00047
     10       2.7419      1.00189
     11       4.1345     -0.00000
     12       4.8627     -0.00000
     13       5.5262     -0.00000
     14       5.7804     -0.00000
     15       7.5692     -0.00000
     16       7.5936     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7993      1.00000
      2      -2.8719      1.00000
      3      -1.4032      1.00000
      4       0.3694      1.00000
      5       0.4819      1.00000
      6       0.4910      1.00000
      7       1.2313      1.00000
      8       1.4252      1.00000
      9       2.6810      1.00047
     10       2.7419      1.00189
     11       4.1345     -0.00000
     12       4.8627     -0.00000
     13       5.5262     -0.00000
     14       5.7804     -0.00000
     15       7.5692     -0.00000
     16       7.5936     -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
  8.063  13.764   0.000  -0.003  -0.000   0.000  -0.008  -0.000
 13.764  23.489   0.000  -0.004  -0.000   0.000  -0.014  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.003  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.008  -0.014  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.064  13.766   0.000  -0.003  -0.000   0.000  -0.010  -0.000
 13.766  23.493   0.000  -0.006  -0.000   0.000  -0.017  -0.000
  0.000   0.000   1.881  -0.000   0.000   5.468  -0.000   0.000
 -0.003  -0.006  -0.000   1.881  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.881   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.763  -0.000   0.000
 -0.010  -0.017  -0.000   5.470  -0.000  -0.000  15.770  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.763
 total augmentation occupancy for first ion, spin component:           1
115.323 -61.605  -0.000   0.238   0.000   0.000  -0.077  -0.000
-61.605  32.909   0.000  -0.136  -0.000  -0.000   0.042   0.000
 -0.000   0.000   2.143   0.000  -0.000  -0.332  -0.000   0.000
  0.238  -0.136   0.000   1.742   0.000  -0.000  -0.268  -0.000
  0.000  -0.000  -0.000   0.000   2.143   0.000  -0.000  -0.332
  0.000  -0.000  -0.332  -0.000   0.000   0.052   0.000  -0.000
 -0.077   0.042  -0.000  -0.268  -0.000   0.000   0.041   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
 -2.251   1.189  -0.000   0.450  -0.000   0.000  -0.064   0.000
  1.189  -0.628   0.000  -0.238   0.000  -0.000   0.034  -0.000
 -0.000   0.000  -0.012   0.000  -0.000   0.002  -0.000   0.000
  0.450  -0.238   0.000  -0.053  -0.000  -0.000   0.008   0.000
 -0.000   0.000  -0.000  -0.000  -0.012   0.000   0.000   0.002
  0.000  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000
 -0.064   0.034  -0.000   0.008   0.000   0.000  -0.001  -0.000
  0.000  -0.000   0.000   0.000   0.002  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.9019: real time     45.2526
    FORNL :  cpu time      0.3927: real time      0.3981
    FORCOR:  cpu time      1.9553: real time      1.9674
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.235E-05 -.115E-05 0.190E+03   0.516E-13 0.335E-13 -.189E+03   -.255E-05 0.108E-05 -.188E+01
   -.636E-06 0.136E-06 0.941E+02   -.158E-14 -.190E-14 -.947E+02   0.778E-06 -.262E-06 0.591E+00
   -.175E-05 -.769E-06 -.661E-01   -.162E-12 -.917E-13 0.587E-01   0.174E-05 0.831E-06 0.522E-02
   -.278E-06 0.149E-05 -.942E+02   0.157E-12 0.920E-13 0.948E+02   0.674E-06 -.159E-05 -.577E+00
   0.253E-05 -.990E-06 -.190E+03   -.540E-13 -.288E-13 0.188E+03   -.278E-05 0.832E-06 0.186E+01
 -----------------------------------------------------------------------------------------------
   0.214E-05 -.144E-05 -.152E-01   -.971E-14 0.313E-14 0.568E-13   -.214E-05 0.888E-06 -.406E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.008382
      0.00000      0.00000      2.27283         0.000001      0.000000      0.001596
      1.42873      0.82488      4.54801        -0.000000     -0.000000      0.000713
      2.85746      1.64976      6.82416         0.000001      0.000000      0.001835
      0.00000      0.00000      9.10019        -0.000000     -0.000000      0.004237
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.015557


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.94107631 eV

  energy  without entropy=      -13.94285833  energy(sigma->0) =      -13.94167032
 
 d Force = 0.1917911E-07[ 0.732E-06,-0.694E-06]  d Energy = 0.1369510E-05-0.135E-05
 d Force = 0.3615398E-01[ 0.362E-01, 0.362E-01]  d Ewald  = 0.3615398E-01-0.318E-11


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


    POTLOK:  cpu time      1.9683: real time      1.9804


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.118E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.8606
 eigenvalue spectrum of G is  0.8606  0.8606


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    846.9834: real time    854.8885
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    57379. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1108. kBytes
   fftplans  :       4459. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       9007. kBytes
   wavefun   :       6489. kBytes
   fock_wrk  :       3099. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    27091.920
                            User time (sec):    25691.004
                          System time (sec):     1400.916
                         Elapsed time (sec):    27348.082
  
                   Maximum memory used (kb):      267500.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       594111
                          Major page faults:          135
                 Voluntary context switches:         4858
