 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:26:18
 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      0.1922: real time      0.1939
 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      0.0022: real time      0.0023


--------------------------------------- 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      1.2674: real time      1.2765
    SETDIJ:  cpu time      1.2482: real time      1.2537
    TRIAL :  cpu time     72.4037: real time     73.1305
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     75.0371: real time     75.8236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1292046E+02  (-0.1554630E+00)
 number of electron      15.0000000 magnetization       0.0000218
 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   =      -705.91602829
  -exchange      EXHF   =        33.32408706
  -V(xc)+E(xc)   XCENC  =       -83.62731923
  PAW double counting   =       431.39632035     -330.46016976
  entropy T*S    EENTRO =        -0.00911085
  eigenvalues    EBANDS =       -32.82677996
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.92045683 eV

  energy without entropy =      -12.91134598  energy(sigma->0) =      -12.91741988
  exchange ACFDT corr.  =        -0.01563522  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7306
    SETDIJ:  cpu time      1.2444: real time      1.2500
    TRIAL :  cpu time     71.4454: real time     72.0555
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1154: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time     73.5316: real time     74.1547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1435462E+00  (-0.1930370E+00)
 number of electron      15.0000000 magnetization       0.0000182
 augmentation part       -0.1794186 magnetization       0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.59315750
  -exchange      EXHF   =        33.33269801
  -V(xc)+E(xc)   XCENC  =       -83.60114673
  PAW double counting   =       636.54369660     -535.58880648
  entropy T*S    EENTRO =        -0.00912586
  eigenvalues    EBANDS =       -33.34700524
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.06400303 eV

  energy without entropy =      -13.05487717  energy(sigma->0) =      -13.06096108
  exchange ACFDT corr.  =        -0.01527193  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7285
    SETDIJ:  cpu time      1.2497: real time      1.2551
    TRIAL :  cpu time     70.9536: real time     71.5651
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     73.0421: real time     73.6666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731923E+00  (-0.1731739E+00)
 number of electron      15.0000000 magnetization       0.0000047
 augmentation part       -0.1509238 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.39318000
  -exchange      EXHF   =        33.34659030
  -V(xc)+E(xc)   XCENC  =       -83.56628364
  PAW double counting   =      1237.14762084    -1136.16930611
  entropy T*S    EENTRO =        -0.00962904
  eigenvalues    EBANDS =       -33.79233997
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.23719529 eV

  energy without entropy =      -13.22756625  energy(sigma->0) =      -13.23398561
  exchange ACFDT corr.  =        -0.01517681  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7277
    SETDIJ:  cpu time      1.2407: real time      1.2461
    TRIAL :  cpu time     71.5872: real time     72.1899
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1139: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     73.6651: real time     74.2807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1546733E+00  (-0.1432347E+00)
 number of electron      15.0000000 magnetization      -0.0000195
 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   =      -705.38502220
  -exchange      EXHF   =        33.36208466
  -V(xc)+E(xc)   XCENC  =       -83.53503519
  PAW double counting   =      2621.79333500    -2520.79603505
  entropy T*S    EENTRO =        -0.01043794
  eigenvalues    EBANDS =       -34.02039594
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.39186861 eV

  energy without entropy =      -13.38143067  energy(sigma->0) =      -13.38838929
  exchange ACFDT corr.  =        -0.01547057  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7305
    SETDIJ:  cpu time      1.2444: real time      1.2499
    TRIAL :  cpu time     72.2400: real time     72.8442
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1141: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     74.3247: real time     74.9420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294675E+00  (-0.1187786E+00)
 number of electron      15.0000000 magnetization      -0.0000540
 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   =      -705.46471468
  -exchange      EXHF   =        33.37528714
  -V(xc)+E(xc)   XCENC  =       -83.51434423
  PAW double counting   =      5244.53339572    -5143.52612103
  entropy T*S    EENTRO =        -0.01128915
  eigenvalues    EBANDS =       -34.11323028
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.52133614 eV

  energy without entropy =      -13.51004699  energy(sigma->0) =      -13.51757309
  exchange ACFDT corr.  =        -0.01595606  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7301
    SETDIJ:  cpu time      1.2381: real time      1.2436
    TRIAL :  cpu time     71.8798: real time     72.4921
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1144: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     73.9581: real time     74.5836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081469E+00  (-0.9710980E-01)
 number of electron      15.0000000 magnetization      -0.0000977
 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   =      -705.56731875
  -exchange      EXHF   =        33.38338648
  -V(xc)+E(xc)   XCENC  =       -83.50558406
  PAW double counting   =      9486.09622240    -9385.08862468
  entropy T*S    EENTRO =        -0.01202554
  eigenvalues    EBANDS =       -34.13510447
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.62948306 eV

  energy without entropy =      -13.61745753  energy(sigma->0) =      -13.62547455
  exchange ACFDT corr.  =        -0.01644168  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7291
    SETDIJ:  cpu time      1.2423: real time      1.2479
    TRIAL :  cpu time     72.1719: real time     72.7879
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1143: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     74.2534: real time     74.8824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8787150E-01  (-0.7545899E-01)
 number of electron      15.0000000 magnetization      -0.0001477
 augmentation part       -0.0657199 magnetization      -0.0000252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.66557418
  -exchange      EXHF   =        33.38570738
  -V(xc)+E(xc)   XCENC  =       -83.50590337
  PAW double counting   =     15609.71104390   -15508.71017898
  entropy T*S    EENTRO =        -0.01260299
  eigenvalues    EBANDS =       -34.11925294
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.71735456 eV

  energy without entropy =      -13.70475157  energy(sigma->0) =      -13.71315357
  exchange ACFDT corr.  =        -0.01684495  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7297
    SETDIJ:  cpu time      1.2438: real time      1.2492
    TRIAL :  cpu time     66.9975: real time     67.5883
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1142: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     69.0811: real time     69.6848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6737987E-01  (-0.5513626E-01)
 number of electron      15.0000000 magnetization      -0.0002008
 augmentation part       -0.0502314 magnetization      -0.0000277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.72741606
  -exchange      EXHF   =        33.38373186
  -V(xc)+E(xc)   XCENC  =       -83.51059466
  PAW double counting   =     23784.37955608   -23683.38847331
  entropy T*S    EENTRO =        -0.01303562
  eigenvalues    EBANDS =       -34.10776451
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.78473443 eV

  energy without entropy =      -13.77169881  energy(sigma->0) =      -13.78038923
  exchange ACFDT corr.  =        -0.01715526  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7303
    SETDIJ:  cpu time      1.2443: real time      1.2499
    TRIAL :  cpu time     65.9518: real time     66.5353
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1139: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     68.0361: real time     68.6326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4853288E-01  (-0.3786645E-01)
 number of electron      15.0000000 magnetization      -0.0002552
 augmentation part       -0.0364480 magnetization      -0.0000273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.74271087
  -exchange      EXHF   =        33.38008576
  -V(xc)+E(xc)   XCENC  =       -83.51543418
  PAW double counting   =     34041.53231226   -33940.55056814
  entropy T*S    EENTRO =        -0.01335444
  eigenvalues    EBANDS =       -34.12274567
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.83326731 eV

  energy without entropy =      -13.81991287  energy(sigma->0) =      -13.82881583
  exchange ACFDT corr.  =        -0.01738833  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7292
    SETDIJ:  cpu time      1.2431: real time      1.2487
    TRIAL :  cpu time     66.4112: real time     66.9959
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1144: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     68.4938: real time     69.0916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3280372E-01  (-0.2407578E-01)
 number of electron      15.0000000 magnetization      -0.0003096
 augmentation part       -0.0247950 magnetization      -0.0000251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.74325021
  -exchange      EXHF   =        33.37707859
  -V(xc)+E(xc)   XCENC  =       -83.51819325
  PAW double counting   =     46053.87241880   -45952.89765245
  entropy T*S    EENTRO =        -0.01359310
  eigenvalues    EBANDS =       -34.14194723
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86607103 eV

  energy without entropy =      -13.85247793  energy(sigma->0) =      -13.86154000
  exchange ACFDT corr.  =        -0.01756601  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7292
    SETDIJ:  cpu time      1.2341: real time      1.2395
    TRIAL :  cpu time     65.5536: real time     66.1357
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1140: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     67.6267: real time     68.2218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2043028E-01  (-0.1388136E-01)
 number of electron      15.0000000 magnetization      -0.0003625
 augmentation part       -0.0156468 magnetization      -0.0000204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.75943356
  -exchange      EXHF   =        33.37558008
  -V(xc)+E(xc)   XCENC  =       -83.51894011
  PAW double counting   =     58903.77072953   -58802.80061258
  entropy T*S    EENTRO =        -0.01377428
  eigenvalues    EBANDS =       -34.13906072
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88650131 eV

  energy without entropy =      -13.87272703  energy(sigma->0) =      -13.88190988
  exchange ACFDT corr.  =        -0.01771012  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7294
    SETDIJ:  cpu time      1.2328: real time      1.2383
    TRIAL :  cpu time     66.1020: real time     66.6927
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1145: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     68.1746: real time     68.7783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147781E-01  (-0.7158573E-02)
 number of electron      15.0000000 magnetization      -0.0004130
 augmentation part       -0.0090129 magnetization      -0.0000132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.78534417
  -exchange      EXHF   =        33.37511737
  -V(xc)+E(xc)   XCENC  =       -83.51897311
  PAW double counting   =     71279.28875956   -71178.32217195
  entropy T*S    EENTRO =        -0.01391284
  eigenvalues    EBANDS =       -34.12042170
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89797912 eV

  energy without entropy =      -13.88406629  energy(sigma->0) =      -13.89334151
  exchange ACFDT corr.  =        -0.01783099  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7302
    SETDIJ:  cpu time      1.2325: real time      1.2379
    TRIAL :  cpu time     66.7055: real time     67.2991
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1146: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     68.7785: real time     69.3851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5740808E-02  (-0.3277002E-02)
 number of electron      15.0000000 magnetization      -0.0004602
 augmentation part       -0.0045493 magnetization      -0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.80106484
  -exchange      EXHF   =        33.37489546
  -V(xc)+E(xc)   XCENC  =       -83.51936618
  PAW double counting   =     81972.65078205   -81871.68712165
  entropy T*S    EENTRO =        -0.01401970
  eigenvalues    EBANDS =       -34.10676109
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90371993 eV

  energy without entropy =      -13.88970023  energy(sigma->0) =      -13.89904670
  exchange ACFDT corr.  =        -0.01793274  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7293
    SETDIJ:  cpu time      1.2405: real time      1.2460
    TRIAL :  cpu time     67.2031: real time     67.7937
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1146: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     69.2833: real time     69.8869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2520934E-02  (-0.1309993E-02)
 number of electron      15.0000000 magnetization      -0.0005044
 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   =      -705.80271905
  -exchange      EXHF   =        33.37456417
  -V(xc)+E(xc)   XCENC  =       -83.52030519
  PAW double counting   =     90280.32318391   -90179.36228732
  entropy T*S    EENTRO =        -0.01410270
  eigenvalues    EBANDS =       -34.10348685
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90624086 eV

  energy without entropy =      -13.89213817  energy(sigma->0) =      -13.90153997
  exchange ACFDT corr.  =        -0.01801866  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7293
    SETDIJ:  cpu time      1.2366: real time      1.2421
    TRIAL :  cpu time     67.2382: real time     67.8267
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1136: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time     69.3134: real time     69.9149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9544877E-03  (-0.4681727E-03)
 number of electron      15.0000000 magnetization      -0.0005465
 augmentation part       -0.0001528 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79912624
  -exchange      EXHF   =        33.37423184
  -V(xc)+E(xc)   XCENC  =       -83.52136809
  PAW double counting   =     96072.77897939   -95971.82039001
  entropy T*S    EENTRO =        -0.01416769
  eigenvalues    EBANDS =       -34.10424869
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90719535 eV

  energy without entropy =      -13.89302766  energy(sigma->0) =      -13.90247279
  exchange ACFDT corr.  =        -0.01809118  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7299
    SETDIJ:  cpu time      1.2381: real time      1.2436
    TRIAL :  cpu time     66.8666: real time     67.4546
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1147: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     68.9453: real time     69.5465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3260888E-03  (-0.1831441E-03)
 number of electron      15.0000000 magnetization      -0.0005878
 augmentation part        0.0006464 magnetization       0.0000075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.79669332
  -exchange      EXHF   =        33.37409982
  -V(xc)+E(xc)   XCENC  =       -83.52213537
  PAW double counting   =     99630.98617841   -99530.02909063
  entropy T*S    EENTRO =        -0.01421891
  eigenvalues    EBANDS =       -34.10454182
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90752144 eV

  energy without entropy =      -13.89330253  energy(sigma->0) =      -13.90278180
  exchange ACFDT corr.  =        -0.01815241  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7301
    SETDIJ:  cpu time      1.2451: real time      1.2507
    TRIAL :  cpu time     66.3046: real time     66.8985
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1141: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     68.3896: real time     68.9967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1337073E-03  (-0.1095264E-03)
 number of electron      15.0000000 magnetization      -0.0006297
 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   =      -705.79550970
  -exchange      EXHF   =        33.37420117
  -V(xc)+E(xc)   XCENC  =       -83.52252580
  PAW double counting   =    101484.28192725  -101383.32558875
  entropy T*S    EENTRO =        -0.01425953
  eigenvalues    EBANDS =       -34.10476956
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90765515 eV

  energy without entropy =      -13.89339562  energy(sigma->0) =      -13.90290197
  exchange ACFDT corr.  =        -0.01820409  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7296
    SETDIJ:  cpu time      1.2438: real time      1.2492
    TRIAL :  cpu time     67.2592: real time     67.8474
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1142: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     69.3426: real time     69.9437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9299778E-04  (-0.9116547E-04)
 number of electron      15.0000000 magnetization      -0.0006732
 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   =      -705.79405390
  -exchange      EXHF   =        33.37444755
  -V(xc)+E(xc)   XCENC  =       -83.52267876
  PAW double counting   =    102211.28844481  -102110.33238190
  entropy T*S    EENTRO =        -0.01429197
  eigenvalues    EBANDS =       -34.10609557
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90774815 eV

  energy without entropy =      -13.89345617  energy(sigma->0) =      -13.90298415
  exchange ACFDT corr.  =        -0.01824773  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7299
    SETDIJ:  cpu time      1.2450: real time      1.2505
    TRIAL :  cpu time     66.9824: real time     67.5679
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1143: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     69.0674: real time     69.6660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8445475E-04  (-0.7903780E-04)
 number of electron      15.0000000 magnetization      -0.0007191
 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   =      -705.79248852
  -exchange      EXHF   =        33.37474226
  -V(xc)+E(xc)   XCENC  =       -83.52274244
  PAW double counting   =    102296.28250621  -102195.32658107
  entropy T*S    EENTRO =        -0.01431812
  eigenvalues    EBANDS =       -34.10780622
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90783260 eV

  energy without entropy =      -13.89351448  energy(sigma->0) =      -13.90305989
  exchange ACFDT corr.  =        -0.01828452  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7291: real time      0.7352
    SETDIJ:  cpu time      1.2412: real time      1.2469
    TRIAL :  cpu time     66.6478: real time     67.2287
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1143: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     68.7345: real time     69.3286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7529320E-04  (-0.6549164E-04)
 number of electron      15.0000000 magnetization      -0.0007678
 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   =      -705.79139859
  -exchange      EXHF   =        33.37503142
  -V(xc)+E(xc)   XCENC  =       -83.52278780
  PAW double counting   =    102073.84390039  -101972.88797481
  entropy T*S    EENTRO =        -0.01433942
  eigenvalues    EBANDS =       -34.10918955
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90790789 eV

  energy without entropy =      -13.89356847  energy(sigma->0) =      -13.90312809
  exchange ACFDT corr.  =        -0.01831558  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7298
    SETDIJ:  cpu time      1.2419: real time      1.2476
    TRIAL :  cpu time     66.6734: real time     67.2549
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1141: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     68.7551: real time     69.3498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6309482E-04  (-0.5228161E-04)
 number of electron      15.0000000 magnetization      -0.0008193
 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   =      -705.79068885
  -exchange      EXHF   =        33.37529666
  -V(xc)+E(xc)   XCENC  =       -83.52283134
  PAW double counting   =    101741.71518705  -101640.75923405
  entropy T*S    EENTRO =        -0.01435693
  eigenvalues    EBANDS =       -34.11019020
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90797099 eV

  energy without entropy =      -13.89361405  energy(sigma->0) =      -13.90318534
  exchange ACFDT corr.  =        -0.01834187  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7298
    SETDIJ:  cpu time      1.2397: real time      1.2453
    TRIAL :  cpu time     67.3218: real time     67.9055
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1139: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     69.4012: real time     69.9980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5081203E-04  (-0.4126696E-04)
 number of electron      15.0000000 magnetization      -0.0008738
 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   =      -705.79000572
  -exchange      EXHF   =        33.37553656
  -V(xc)+E(xc)   XCENC  =       -83.52286993
  PAW double counting   =    101404.88545996  -101303.92957597
  entropy T*S    EENTRO =        -0.01437147
  eigenvalues    EBANDS =       -34.11103891
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90802180 eV

  energy without entropy =      -13.89365033  energy(sigma->0) =      -13.90323131
  exchange ACFDT corr.  =        -0.01836426  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7300
    SETDIJ:  cpu time      1.2450: real time      1.2507
    TRIAL :  cpu time     66.8592: real time     67.4444
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1144: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     68.9445: real time     69.5427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4038548E-04  (-0.3257847E-04)
 number of electron      15.0000000 magnetization      -0.0009313
 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   =      -705.78930390
  -exchange      EXHF   =        33.37575528
  -V(xc)+E(xc)   XCENC  =       -83.52289982
  PAW double counting   =    101110.24225257  -101009.28635940
  entropy T*S    EENTRO =        -0.01438367
  eigenvalues    EBANDS =       -34.11196460
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90806219 eV

  energy without entropy =      -13.89367852  energy(sigma->0) =      -13.90326763
  exchange ACFDT corr.  =        -0.01838330  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7300
    SETDIJ:  cpu time      1.2469: real time      1.2525
    TRIAL :  cpu time     66.8851: real time     67.4678
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1143: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     68.9721: real time     69.5679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3214050E-04  (-0.2610780E-04)
 number of electron      15.0000000 magnetization      -0.0009918
 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   =      -705.78878472
  -exchange      EXHF   =        33.37595674
  -V(xc)+E(xc)   XCENC  =       -83.52292149
  PAW double counting   =    100877.27467831  -100776.31875534
  entropy T*S    EENTRO =        -0.01439399
  eigenvalues    EBANDS =       -34.11271331
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90809433 eV

  energy without entropy =      -13.89370033  energy(sigma->0) =      -13.90329633
  exchange ACFDT corr.  =        -0.01839962  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7301
    SETDIJ:  cpu time      1.2466: real time      1.2521
    TRIAL :  cpu time     66.8095: real time     67.3935
    CORREC:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.1140: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     68.8959: real time     69.4929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2592074E-04  (-0.2134049E-04)
 number of electron      15.0000000 magnetization      -0.0010551
 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   =      -705.78843000
  -exchange      EXHF   =        33.37614171
  -V(xc)+E(xc)   XCENC  =       -83.52294003
  PAW double counting   =    100706.92473259  -100605.96878868
  entropy T*S    EENTRO =        -0.01440282
  eigenvalues    EBANDS =       -34.11327100
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90812025 eV

  energy without entropy =      -13.89371743  energy(sigma->0) =      -13.90331931
  exchange ACFDT corr.  =        -0.01841367  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7303
    SETDIJ:  cpu time      1.2473: real time      1.2530
    TRIAL :  cpu time     67.2775: real time     67.8582
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1143: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     69.3653: real time     69.9591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2123814E-04  (-0.1767902E-04)
 number of electron      15.0000000 magnetization      -0.0011214
 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   =      -705.78814165
  -exchange      EXHF   =        33.37630959
  -V(xc)+E(xc)   XCENC  =       -83.52295987
  PAW double counting   =    100589.03890334  -100488.08293644
  entropy T*S    EENTRO =        -0.01441044
  eigenvalues    EBANDS =       -34.11374279
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90814148 eV

  energy without entropy =      -13.89373105  energy(sigma->0) =      -13.90333801
  exchange ACFDT corr.  =        -0.01842583  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7292
    SETDIJ:  cpu time      1.2473: real time      1.2529
    TRIAL :  cpu time     67.1550: real time     67.7383
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1142: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     69.2415: real time     69.8378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1759046E-04  (-0.1476797E-04)
 number of electron      15.0000000 magnetization      -0.0011907
 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   =      -705.78785879
  -exchange      EXHF   =        33.37646114
  -V(xc)+E(xc)   XCENC  =       -83.52298159
  PAW double counting   =    100512.12127763  -100411.16531771
  entropy T*S    EENTRO =        -0.01441707
  eigenvalues    EBANDS =       -34.11415848
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90815908 eV

  energy without entropy =      -13.89374200  energy(sigma->0) =      -13.90335338
  exchange ACFDT corr.  =        -0.01843647  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2469: real time      1.2526
    TRIAL :  cpu time     66.6821: real time     67.2646
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1137: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     68.7683: real time     69.3639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1466066E-04  (-0.1236280E-04)
 number of electron      15.0000000 magnetization      -0.0012631
 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   =      -705.78760222
  -exchange      EXHF   =        33.37659817
  -V(xc)+E(xc)   XCENC  =       -83.52300407
  PAW double counting   =    100464.83167296  -100363.87569810
  entropy T*S    EENTRO =        -0.01442289
  eigenvalues    EBANDS =       -34.11455256
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90817374 eV

  energy without entropy =      -13.89375084  energy(sigma->0) =      -13.90336611
  exchange ACFDT corr.  =        -0.01844571  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7294
    SETDIJ:  cpu time      1.2474: real time      1.2530
    TRIAL :  cpu time     66.5161: real time     67.1036
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1140: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     68.6030: real time     69.2035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1223468E-04  (-0.1033913E-04)
 number of electron      15.0000000 magnetization      -0.0013388
 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   =      -705.78742125
  -exchange      EXHF   =        33.37672253
  -V(xc)+E(xc)   XCENC  =       -83.52302606
  PAW double counting   =    100438.02755897  -100337.07160143
  entropy T*S    EENTRO =        -0.01442803
  eigenvalues    EBANDS =       -34.11482500
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90818597 eV

  energy without entropy =      -13.89375794  energy(sigma->0) =      -13.90337663
  exchange ACFDT corr.  =        -0.01845383  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7293
    SETDIJ:  cpu time      1.2472: real time      1.2528
    TRIAL :  cpu time     67.2881: real time     67.8752
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1153: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     69.3757: real time     69.9760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019280E-04  (-0.8614082E-05)
 number of electron      15.0000000 magnetization      -0.0014178
 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   =      -705.78727363
  -exchange      EXHF   =        33.37683569
  -V(xc)+E(xc)   XCENC  =       -83.52304682
  PAW double counting   =    100424.26721255  -100323.31128292
  entropy T*S    EENTRO =        -0.01443259
  eigenvalues    EBANDS =       -34.11504215
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90819616 eV

  energy without entropy =      -13.89376357  energy(sigma->0) =      -13.90338530
  exchange ACFDT corr.  =        -0.01846100  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7245: real time      0.7308
    SETDIJ:  cpu time      1.2484: real time      1.2541
    TRIAL :  cpu time     66.4957: real time     67.0785
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     65.9049: real time     66.4798
    CHARGE:  cpu time      0.1144: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time    134.4901: real time    135.6611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8460396E-05  (-0.7140605E-05)
 number of electron      15.0000000 magnetization      -0.0015002
 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   =      -705.78713963
  -exchange      EXHF   =        33.37703374
  -V(xc)+E(xc)   XCENC  =       -83.52306592
  PAW double counting   =    100418.29124524  -100317.33534390
  entropy T*S    EENTRO =        -0.01443666
  eigenvalues    EBANDS =       -34.11523607
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90820462 eV

  energy without entropy =      -13.89376797  energy(sigma->0) =      -13.90339240
  exchange ACFDT corr.  =        -0.01846736  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.9248


 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:         3.3402017573

 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      11.9590      0.00000
     13      12.1355      0.00000
     14      16.3268      0.00000
     15      16.4962      0.00000
     16      16.5779      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      11.3665      0.00000
     14      12.3362      0.00000
     15      12.4302      0.00000
     16      12.7037      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      11.2529      0.00000
     14      12.3792      0.00000
     15      12.5626      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      10.6931      0.00000
     13      11.3830      0.00000
     14      12.3711      0.00000
     15      12.5339      0.00000
     16      12.5519      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       7.5852     -0.00000
     13       8.2370     -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       7.7874     -0.00000
     13       8.0776      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       7.7159     -0.00000
     13       8.1201      0.00000
     14       9.9223      0.00000
     15      10.0298      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      0.28259
     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       8.3399      0.00000
     14       9.2520      0.00000
     15       9.8414      0.00000
     16      10.4408      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       6.8080     -0.00000
     10       8.0117     -0.00000
     11       8.1994     -0.00000
     12       8.5196     -0.00000
     13       8.5730      0.00000
     14       9.5861      0.00000
     15       9.7170      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       6.8022     -0.00000
     10       8.0116     -0.00000
     11       8.1111     -0.00000
     12       8.5516     -0.00000
     13       8.5729      0.00000
     14       9.6171      0.00000
     15       9.6698      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       6.8027     -0.00000
     10       8.0121     -0.00000
     11       8.1245     -0.00000
     12       8.5251     -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      0.40958
      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       8.4443      0.00000
     15       8.4594      0.00000
     16       8.6857      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      0.41048
      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       7.5730      0.00000
     14       8.0684      0.00000
     15       8.4629      0.00000
     16       8.6878      0.00000

 k-point    18 :      -0.1429   -0.4286    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       1.8910      1.00000
      7       2.6201      1.00000
      8       3.3622      0.41010
      9       4.4390     -0.00000
     10       5.5926     -0.00000
     11       6.1262     -0.00000
     12       6.4301     -0.00000
     13       7.2625      0.00000
     14       8.4620      0.00000
     15       8.6191      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      0.41251
      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       8.3384      0.00000
     15       8.5692      0.00000
     16       8.6259      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       6.9813      0.00000
     15       7.9027      0.00000
     16       9.0237      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       6.9424      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       8.3580      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:         3.3402017573

 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      11.9410      0.00000
     13      12.1524      0.00000
     14      16.2901      0.00000
     15      16.4877      0.00000
     16      16.6627      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      10.6924      0.00000
     13      11.3174      0.00000
     14      12.3511      0.00000
     15      12.3766      0.00000
     16      12.8172      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      12.5579      0.00000
     16      12.6888      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      10.6926      0.00000
     13      11.3889      0.00000
     14      12.2620      0.00000
     15      12.4020      0.00000
     16      12.7929      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       7.7003     -0.00000
     13       8.1272      0.00000
     14       9.8883      0.00000
     15      10.1825      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       7.6632     -0.00000
     13       8.1693      0.00000
     14       9.8862      0.00000
     15      10.0960      0.00000
     16      10.4609      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       7.7614     -0.00000
     13       8.0602      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      10.3490      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      0.28460
     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      0.28462
     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       8.0951     -0.00000
     12       8.5567     -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       6.8035     -0.00000
     10       8.0105     -0.00000
     11       8.1607     -0.00000
     12       8.5501     -0.00000
     13       8.5726      0.00000
     14       9.5851      0.00000
     15       9.6806      0.00000
     16       9.7978      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       6.8058     -0.00000
     10       8.0113     -0.00000
     11       8.1869     -0.00000
     12       8.5694     -0.00000
     13       8.5727      0.00000
     14       9.5851      0.00000
     15       9.7840      0.00000
     16       9.8174      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       3.3600      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       8.5917      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      0.41411
      9       4.4385     -0.00000
     10       5.5923     -0.00000
     11       6.1256     -0.00000
     12       6.4302     -0.00000
     13       7.2448      0.00000
     14       8.4676      0.00000
     15       8.8020      0.00000
     16       8.8286      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       7.4313      0.00000
     14       8.3048      0.00000
     15       8.5763      0.00000
     16       8.6055      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      0.41755
      9       4.4383     -0.00000
     10       5.5924     -0.00000
     11       6.1254     -0.00000
     12       6.4302     -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      0.41440
      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       6.2281     -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       1.7126      1.00000
      9       2.8061      1.00053
     10       2.9483      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       5.8861      0.00000
     15       7.5130      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
 -0.009   0.004   0.001   0.002   0.001  -0.000  -0.000  -0.000
  0.004  -0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000
  0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     49.0920: real time     49.4645
    FORNL :  cpu time      0.3933: real time      0.3989
    FORCOR:  cpu time      1.9553: real time      1.9671
    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 0.911E-04 0.908E+02   -.299E-14 0.229E-14 -.913E+02   0.220E-03 -.156E-03 0.613E+00
   0.547E-03 0.424E-04 -.129E-03   -.135E-12 -.815E-13 0.581E-11   -.606E-03 0.164E-04 -.669E-03
   -.166E-03 0.184E-03 -.908E+02   0.132E-12 0.810E-13 0.913E+02   0.224E-03 -.305E-03 -.613E+00
   0.410E-04 -.101E-02 -.183E+03   -.476E-13 -.263E-13 0.182E+03   -.503E-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  =       -13.90820462 eV

  energy  without entropy=      -13.89376797  energy(sigma->0) =      -13.90339240
 


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


    POTLOK:  cpu time      1.9626: real time      1.9744


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


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

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.2093: real time      1.3851
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0290: real time      0.0292
    POTLOK:  cpu time      1.9596: real time      1.9723
    EDDIAG:  cpu time     67.3869: real time     67.9657
    CHARGE:  cpu time      0.1301: real time      0.1315
 writing wavefunctions
     LOOP+:  cpu time   2360.3373: real time   2381.2759


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


    POTLOK:  cpu time      0.7217: real time      0.7278
    SETDIJ:  cpu time      1.2415: real time      1.2471
    TRIAL :  cpu time     66.0842: real time     66.6746
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1306: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     68.1838: real time     68.7876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3076208E-03  (-0.1146117E-02)
 number of electron      15.0000000 magnetization      -0.0020810
 augmentation part       -0.0000873 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676241
  -Hartree energ DENC   =      -707.23571352
  -exchange      EXHF   =        33.38444618
  -V(xc)+E(xc)   XCENC  =       -83.52100729
  PAW double counting   =    100434.81840143  -100333.86345687
  entropy T*S    EENTRO =        -0.01435463
  eigenvalues    EBANDS =       -34.86496581
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90850378 eV

  energy without entropy =      -13.89414915  energy(sigma->0) =      -13.90371891
  exchange ACFDT corr.  =        -0.01827858  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7289
    SETDIJ:  cpu time      1.2383: real time      1.2438
    TRIAL :  cpu time     65.6344: real time     66.2224
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time     67.7281: real time     68.3296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8158522E-03  (-0.6788973E-03)
 number of electron      15.0000000 magnetization      -0.0021602
 augmentation part       -0.0000806 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676241
  -Hartree energ DENC   =      -707.79995569
  -exchange      EXHF   =        33.38737255
  -V(xc)+E(xc)   XCENC  =       -83.51999586
  PAW double counting   =    100443.70574553  -100342.75087812
  entropy T*S    EENTRO =        -0.01435349
  eigenvalues    EBANDS =       -34.30540007
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90931964 eV

  energy without entropy =      -13.89496615  energy(sigma->0) =      -13.90453514
  exchange ACFDT corr.  =        -0.01828013  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7281
    SETDIJ:  cpu time      1.2382: real time      1.2440
    TRIAL :  cpu time     64.8984: real time     65.4828
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1299: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     66.9908: real time     67.5885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4999878E-03  (-0.4139425E-03)
 number of electron      15.0000000 magnetization      -0.0022578
 augmentation part       -0.0000708 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676241
  -Hartree energ DENC   =      -708.11789154
  -exchange      EXHF   =        33.38973502
  -V(xc)+E(xc)   XCENC  =       -83.51919416
  PAW double counting   =    100450.63915212  -100349.68432213
  entropy T*S    EENTRO =        -0.01435232
  eigenvalues    EBANDS =       -33.99109211
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90981962 eV

  energy without entropy =      -13.89546731  energy(sigma->0) =      -13.90503552
  exchange ACFDT corr.  =        -0.01827181  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7210: real time      0.7271
    SETDIJ:  cpu time      1.2395: real time      1.2454
    TRIAL :  cpu time     65.3385: real time     65.9219
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1299: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     67.4311: real time     68.0279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3114480E-03  (-0.2275159E-03)
 number of electron      15.0000000 magnetization      -0.0023683
 augmentation part       -0.0000616 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676241
  -Hartree energ DENC   =      -708.04326808
  -exchange      EXHF   =        33.39049523
  -V(xc)+E(xc)   XCENC  =       -83.51896233
  PAW double counting   =    100452.66334909  -100351.70847457
  entropy T*S    EENTRO =        -0.01435440
  eigenvalues    EBANDS =       -34.06706475
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91013107 eV

  energy without entropy =      -13.89577667  energy(sigma->0) =      -13.90534627
  exchange ACFDT corr.  =        -0.01825801  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7276
    SETDIJ:  cpu time      1.2435: real time      1.2494
    TRIAL :  cpu time     65.3571: real time     65.9300
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     67.4544: real time     68.0407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1652121E-03  (-0.1218749E-03)
 number of electron      15.0000000 magnetization      -0.0024881
 augmentation part       -0.0000547 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676241
  -Hartree energ DENC   =      -707.88868633
  -exchange      EXHF   =        33.39043839
  -V(xc)+E(xc)   XCENC  =       -83.51901233
  PAW double counting   =    100453.19096460  -100352.23603292
  entropy T*S    EENTRO =        -0.01436005
  eigenvalues    EBANDS =       -34.22175994
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91029628 eV

  energy without entropy =      -13.89593623  energy(sigma->0) =      -13.90550960
  exchange ACFDT corr.  =        -0.01825264  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7277
    SETDIJ:  cpu time      1.2391: real time      1.2449
    TRIAL :  cpu time     65.8389: real time     66.4265
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1305: real time      0.1323
    --------------------------------------------
      LOOP:  cpu time     67.9322: real time     68.5335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9952096E-04  (-0.8702450E-04)
 number of electron      15.0000000 magnetization      -0.0026157
 augmentation part       -0.0000496 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676241
  -Hartree energ DENC   =      -707.86796039
  -exchange      EXHF   =        33.39033272
  -V(xc)+E(xc)   XCENC  =       -83.51906124
  PAW double counting   =    100454.70403126  -100353.74907720
  entropy T*S    EENTRO =        -0.01436565
  eigenvalues    EBANDS =       -34.24244756
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91039581 eV

  energy without entropy =      -13.89603016  energy(sigma->0) =      -13.90560726
  exchange ACFDT corr.  =        -0.01826069  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7278
    SETDIJ:  cpu time      1.2393: real time      1.2451
    TRIAL :  cpu time     65.7478: real time     66.3347
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1303: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     67.8412: real time     68.4415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6527243E-04  (-0.4155301E-04)
 number of electron      15.0000000 magnetization      -0.0027499
 augmentation part       -0.0000457 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676241
  -Hartree energ DENC   =      -707.92742694
  -exchange      EXHF   =        33.39028475
  -V(xc)+E(xc)   XCENC  =       -83.51907872
  PAW double counting   =    100456.59471602  -100355.63971412
  entropy T*S    EENTRO =        -0.01436817
  eigenvalues    EBANDS =       -34.18302308
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91046108 eV

  energy without entropy =      -13.89609291  energy(sigma->0) =      -13.90567169
  exchange ACFDT corr.  =        -0.01827246  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7210: real time      0.7271
    SETDIJ:  cpu time      1.2383: real time      1.2441
    TRIAL :  cpu time     65.7386: real time     66.3270
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     67.8303: real time     68.4320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3332818E-04  (-0.2957408E-04)
 number of electron      15.0000000 magnetization      -0.0028907
 augmentation part       -0.0000430 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676241
  -Hartree energ DENC   =      -707.94703536
  -exchange      EXHF   =        33.39016807
  -V(xc)+E(xc)   XCENC  =       -83.51911893
  PAW double counting   =    100457.28661112  -100356.33158747
  entropy T*S    EENTRO =        -0.01436764
  eigenvalues    EBANDS =       -34.16331033
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91049441 eV

  energy without entropy =      -13.89612676  energy(sigma->0) =      -13.90570519
  exchange ACFDT corr.  =        -0.01827852  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7208: real time      0.7275
    SETDIJ:  cpu time      1.2403: real time      1.2456
    TRIAL :  cpu time     64.9409: real time     65.5291
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     67.0344: real time     67.6362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2475674E-04  (-0.1979001E-04)
 number of electron      15.0000000 magnetization      -0.0030382
 augmentation part       -0.0000412 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676241
  -Hartree energ DENC   =      -707.91206975
  -exchange      EXHF   =        33.39001171
  -V(xc)+E(xc)   XCENC  =       -83.51917749
  PAW double counting   =    100456.33485861  -100355.37979743
  entropy T*S    EENTRO =        -0.01436591
  eigenvalues    EBANDS =       -34.19812382
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91051916 eV

  energy without entropy =      -13.89615325  energy(sigma->0) =      -13.90573053
  exchange ACFDT corr.  =        -0.01827770  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7280
    SETDIJ:  cpu time      1.2395: real time      1.2450
    TRIAL :  cpu time     64.9898: real time     65.5734
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1301: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     67.0830: real time     67.6801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1651228E-04  (-0.1265496E-04)
 number of electron      15.0000000 magnetization      -0.0031929
 augmentation part       -0.0000399 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676241
  -Hartree energ DENC   =      -707.88138755
  -exchange      EXHF   =        33.38994994
  -V(xc)+E(xc)   XCENC  =       -83.51920572
  PAW double counting   =    100455.26680286  -100354.31174862
  entropy T*S    EENTRO =        -0.01436454
  eigenvalues    EBANDS =       -34.22872735
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91053567 eV

  energy without entropy =      -13.89617113  energy(sigma->0) =      -13.90574749
  exchange ACFDT corr.  =        -0.01827438  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7213: real time      0.7278
    SETDIJ:  cpu time      1.2404: real time      1.2458
    TRIAL :  cpu time     65.7984: real time     66.3861
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     67.8923: real time     68.4933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1096386E-04  (-0.8684216E-05)
 number of electron      15.0000000 magnetization      -0.0033554
 augmentation part       -0.0000386 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676241
  -Hartree energ DENC   =      -707.88644788
  -exchange      EXHF   =        33.39001978
  -V(xc)+E(xc)   XCENC  =       -83.51918756
  PAW double counting   =    100455.05743928  -100354.10239387
  entropy T*S    EENTRO =        -0.01436388
  eigenvalues    EBANDS =       -34.22375850
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91054664 eV

  energy without entropy =      -13.89618276  energy(sigma->0) =      -13.90575868
  exchange ACFDT corr.  =        -0.01827205  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7279
    SETDIJ:  cpu time      1.2399: real time      1.2457
    TRIAL :  cpu time     65.4400: real time     66.0240
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     66.6438: real time     67.2275
    CHARGE:  cpu time      0.1302: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time    134.1782: real time    135.3592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7424227E-05  (-0.5282837E-05)
 number of electron      15.0000000 magnetization      -0.0035259
 augmentation part       -0.0000371 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.80676241
  -Hartree energ DENC   =      -707.90767149
  -exchange      EXHF   =        33.39018622
  -V(xc)+E(xc)   XCENC  =       -83.51915401
  PAW double counting   =    100455.56902723  -100354.61398449
  entropy T*S    EENTRO =        -0.01436355
  eigenvalues    EBANDS =       -34.20268376
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91055406 eV

  energy without entropy =      -13.89619051  energy(sigma->0) =      -13.90576621
  exchange ACFDT corr.  =        -0.01827107  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8918


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

 Fermi energy:         3.3360108966

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8191      1.00000
      2      -9.9205      1.00000
      3      -8.5347      1.00000
      4      -6.6277      1.00000
      5      -4.1986      1.00000
      6      -1.4693      1.00000
      7       1.8022      1.00000
      8       4.7092     -0.00000
      9       5.3184     -0.00000
     10       7.9016     -0.00000
     11       8.0079     -0.00000
     12      11.8860      0.00000
     13      12.2143      0.00000
     14      16.1347      0.00000
     15      16.3505      0.00000
     16      16.6926      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2083      1.00000
      2      -9.3084      1.00000
      3      -7.9191      1.00000
      4      -6.0061      1.00000
      5      -3.5631      1.00000
      6      -0.8514      1.00000
      7       2.4248      1.00000
      8       5.2403     -0.00000
      9       5.8298     -0.00000
     10       8.3737     -0.00000
     11       8.4737     -0.00000
     12      10.6811      0.00000
     13      11.2271      0.00000
     14      12.3478      0.00000
     15      12.3844      0.00000
     16      12.8722      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2083      1.00000
      2      -9.3084      1.00000
      3      -7.9191      1.00000
      4      -6.0061      1.00000
      5      -3.5631      1.00000
      6      -0.8515      1.00000
      7       2.4248      1.00000
      8       5.2403     -0.00000
      9       5.8298     -0.00000
     10       8.3737     -0.00000
     11       8.4737     -0.00000
     12      10.6810      0.00000
     13      11.2270      0.00000
     14      12.3558      0.00000
     15      12.3857      0.00000
     16      12.8807      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2083      1.00000
      2      -9.3084      1.00000
      3      -7.9191      1.00000
      4      -6.0061      1.00000
      5      -3.5631      1.00000
      6      -0.8514      1.00000
      7       2.4248      1.00000
      8       5.2403     -0.00000
      9       5.8298     -0.00000
     10       8.3737     -0.00000
     11       8.4737     -0.00000
     12      10.6811      0.00000
     13      11.2271      0.00000
     14      12.3481      0.00000
     15      12.3852      0.00000
     16      12.8725      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.3744      1.00000
      2      -7.4702      1.00000
      3      -6.0708      1.00000
      4      -4.1441      1.00000
      5      -1.6805      1.00000
      6       0.9540      1.00000
      7       3.8230     -0.00156
      8       4.7327     -0.00000
      9       5.5108     -0.00000
     10       6.6136     -0.00000
     11       7.0503     -0.00000
     12       7.4088     -0.00000
     13       8.4129     -0.00000
     14       9.8659      0.00000
     15      10.1007      0.00000
     16      10.5034      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3745      1.00000
      2      -7.4702      1.00000
      3      -6.0708      1.00000
      4      -4.1441      1.00000
      5      -1.6805      1.00000
      6       0.9540      1.00000
      7       3.8230     -0.00156
      8       4.7325     -0.00000
      9       5.5105     -0.00000
     10       6.6135     -0.00000
     11       7.0502     -0.00000
     12       7.4087     -0.00000
     13       8.4128     -0.00000
     14       9.8681      0.00000
     15      10.0986      0.00000
     16      10.5066      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3744      1.00000
      2      -7.4702      1.00000
      3      -6.0708      1.00000
      4      -4.1441      1.00000
      5      -1.6805      1.00000
      6       0.9540      1.00000
      7       3.8230     -0.00156
      8       4.7327     -0.00000
      9       5.5107     -0.00000
     10       6.6136     -0.00000
     11       7.0503     -0.00000
     12       7.4088     -0.00000
     13       8.4129     -0.00000
     14       9.8653      0.00000
     15      10.0987      0.00000
     16      10.5030      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3070      1.00000
      2      -4.3973      1.00000
      3      -2.9944      1.00000
      4      -1.1489      1.00000
      5      -1.0053      1.00000
      6      -0.1598      1.00000
      7       1.1276      1.00000
      8       1.9833      1.00000
      9       3.3934      0.27048
     10       4.1046     -0.00000
     11       5.6928     -0.00000
     12       7.0611     -0.00000
     13       7.9875     -0.00000
     14       9.4683      0.00000
     15       9.9069      0.00000
     16      10.5229      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3071      1.00000
      2      -4.3974      1.00000
      3      -2.9945      1.00000
      4      -1.1489      1.00000
      5      -1.0054      1.00000
      6      -0.1600      1.00000
      7       1.1276      1.00000
      8       1.9830      1.00000
      9       3.3932      0.27122
     10       4.1044     -0.00000
     11       5.6927     -0.00000
     12       7.0610     -0.00000
     13       7.9877     -0.00000
     14       9.4711      0.00000
     15       9.9062      0.00000
     16      10.4944      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3071      1.00000
      2      -4.3973      1.00000
      3      -2.9944      1.00000
      4      -1.1489      1.00000
      5      -1.0054      1.00000
      6      -0.1598      1.00000
      7       1.1276      1.00000
      8       1.9833      1.00000
      9       3.3933      0.27063
     10       4.1046     -0.00000
     11       5.6928     -0.00000
     12       7.0611     -0.00000
     13       7.9875     -0.00000
     14       9.4663      0.00000
     15       9.9068      0.00000
     16      10.4864      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9863      1.00000
      2      -8.0837      1.00000
      3      -6.6877      1.00000
      4      -4.7648      1.00000
      5      -2.3026      1.00000
      6       0.3664      1.00000
      7       3.5737     -0.03521
      8       6.1469     -0.00000
      9       6.7916     -0.00000
     10       7.8856     -0.00000
     11       8.0001     -0.00000
     12       8.5649     -0.00000
     13       8.7345     -0.00000
     14       9.5691      0.00000
     15       9.7289      0.00000
     16       9.7928      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9863      1.00000
      2      -8.0837      1.00000
      3      -6.6877      1.00000
      4      -4.7648      1.00000
      5      -2.3026      1.00000
      6       0.3664      1.00000
      7       3.5737     -0.03521
      8       6.1469     -0.00000
      9       6.7916     -0.00000
     10       7.8860     -0.00000
     11       8.0001     -0.00000
     12       8.5649     -0.00000
     13       8.7348     -0.00000
     14       9.5648      0.00000
     15       9.7201      0.00000
     16       9.7542      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9863      1.00000
      2      -8.0837      1.00000
      3      -6.6877      1.00000
      4      -4.7648      1.00000
      5      -2.3026      1.00000
      6       0.3664      1.00000
      7       3.5737     -0.03521
      8       6.1469     -0.00000
      9       6.7916     -0.00000
     10       7.8858     -0.00000
     11       8.0001     -0.00000
     12       8.5650     -0.00000
     13       8.7345     -0.00000
     14       9.5650      0.00000
     15       9.7230      0.00000
     16       9.7835      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5379      1.00000
      2      -5.6302      1.00000
      3      -4.2240      1.00000
      4      -2.2983      1.00000
      5       0.1076      1.00000
      6       1.8812      1.00000
      7       2.6150      1.00000
      8       3.3576      0.41239
      9       4.4333     -0.00000
     10       5.5905     -0.00000
     11       6.1236     -0.00000
     12       6.4266     -0.00000
     13       7.1305     -0.00000
     14       8.1992     -0.00000
     15       8.5276     -0.00000
     16       8.9361      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5379      1.00000
      2      -5.6303      1.00000
      3      -4.2240      1.00000
      4      -2.2983      1.00000
      5       0.1076      1.00000
      6       1.8812      1.00000
      7       2.6151      1.00000
      8       3.3571      0.41483
      9       4.4331     -0.00000
     10       5.5905     -0.00000
     11       6.1235     -0.00000
     12       6.4268     -0.00000
     13       7.1303     -0.00000
     14       8.2010     -0.00000
     15       8.5667     -0.00000
     16       8.9383      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5379      1.00000
      2      -5.6302      1.00000
      3      -4.2240      1.00000
      4      -2.2983      1.00000
      5       0.1076      1.00000
      6       1.8812      1.00000
      7       2.6150      1.00000
      8       3.3575      0.41292
      9       4.4332     -0.00000
     10       5.5905     -0.00000
     11       6.1236     -0.00000
     12       6.4268     -0.00000
     13       7.1290     -0.00000
     14       8.3338     -0.00000
     15       8.7721      0.00000
     16       8.9427      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5379      1.00000
      2      -5.6302      1.00000
      3      -4.2240      1.00000
      4      -2.2983      1.00000
      5       0.1076      1.00000
      6       1.8812      1.00000
      7       2.6150      1.00000
      8       3.3576      0.41247
      9       4.4332     -0.00000
     10       5.5905     -0.00000
     11       6.1236     -0.00000
     12       6.4268     -0.00000
     13       7.1287     -0.00000
     14       8.1873     -0.00000
     15       8.5344     -0.00000
     16       8.9376      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5379      1.00000
      2      -5.6302      1.00000
      3      -4.2240      1.00000
      4      -2.2983      1.00000
      5       0.1076      1.00000
      6       1.8812      1.00000
      7       2.6150      1.00000
      8       3.3575      0.41284
      9       4.4332     -0.00000
     10       5.5905     -0.00000
     11       6.1236     -0.00000
     12       6.4266     -0.00000
     13       7.1309     -0.00000
     14       8.3356     -0.00000
     15       8.5941     -0.00000
     16       8.9541      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5379      1.00000
      2      -5.6302      1.00000
      3      -4.2240      1.00000
      4      -2.2983      1.00000
      5       0.1076      1.00000
      6       1.8812      1.00000
      7       2.6150      1.00000
      8       3.3571      0.41487
      9       4.4331     -0.00000
     10       5.5905     -0.00000
     11       6.1235     -0.00000
     12       6.4268     -0.00000
     13       7.1296     -0.00000
     14       8.2027     -0.00000
     15       8.5578     -0.00000
     16       8.9370      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.8741      1.00000
      2      -2.8313      1.00000
      3      -1.9732      1.00000
      4      -1.9422      1.00000
      5      -0.8099      1.00000
      6      -0.3954      1.00000
      7       1.1578      1.00000
      8       1.9414      1.00000
      9       3.8354     -0.00119
     10       3.9942     -0.00002
     11       5.3661     -0.00000
     12       6.2258     -0.00000
     13       6.4359     -0.00000
     14       6.9376     -0.00000
     15       7.9062     -0.00000
     16       9.0450      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8742      1.00000
      2      -2.8314      1.00000
      3      -1.9732      1.00000
      4      -1.9424      1.00000
      5      -0.8099      1.00000
      6      -0.3955      1.00000
      7       1.1578      1.00000
      8       1.9410      1.00000
      9       3.8352     -0.00119
     10       3.9941     -0.00002
     11       5.3660     -0.00000
     12       6.2257     -0.00000
     13       6.4360     -0.00000
     14       6.9392     -0.00000
     15       7.9069     -0.00000
     16       9.2935      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8741      1.00000
      2      -2.8313      1.00000
      3      -1.9732      1.00000
      4      -1.9422      1.00000
      5      -0.8099      1.00000
      6      -0.3954      1.00000
      7       1.1578      1.00000
      8       1.9413      1.00000
      9       3.8353     -0.00119
     10       3.9942     -0.00002
     11       5.3660     -0.00000
     12       6.2258     -0.00000
     13       6.4359     -0.00000
     14       6.9377     -0.00000
     15       7.9090     -0.00000
     16       9.3824      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4699      1.00000
      2      -2.5699      1.00000
      3      -1.1888      1.00000
      4       0.5592      1.00000
      5       0.7859      1.00000
      6       0.8024      1.00000
      7       1.4904      1.00000
      8       1.7052      1.00000
      9       2.8034      1.00054
     10       2.9426      1.00882
     11       4.2076     -0.00000
     12       4.9744     -0.00000
     13       5.6401     -0.00000
     14       5.8930     -0.00000
     15       7.5338     -0.00000
     16       7.5704     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4699      1.00000
      2      -2.5699      1.00000
      3      -1.1888      1.00000
      4       0.5591      1.00000
      5       0.7859      1.00000
      6       0.8024      1.00000
      7       1.4904      1.00000
      8       1.7052      1.00000
      9       2.8034      1.00054
     10       2.9426      1.00881
     11       4.2076     -0.00000
     12       4.9743     -0.00000
     13       5.6401     -0.00000
     14       5.8931     -0.00000
     15       7.5390     -0.00000
     16       8.1761     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4699      1.00000
      2      -2.5698      1.00000
      3      -1.1887      1.00000
      4       0.5592      1.00000
      5       0.7859      1.00000
      6       0.8024      1.00000
      7       1.4905      1.00000
      8       1.7051      1.00000
      9       2.8034      1.00054
     10       2.9427      1.00883
     11       4.2077     -0.00000
     12       4.9744     -0.00000
     13       5.6402     -0.00000
     14       5.8934     -0.00000
     15       7.5319     -0.00000
     16       7.5461     -0.00000
 Fermi energy:         3.3360108966

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8203      1.00000
      2      -9.9222      1.00000
      3      -8.5359      1.00000
      4      -6.6292      1.00000
      5      -4.1999      1.00000
      6      -1.4713      1.00000
      7       1.8010      1.00000
      8       4.7083     -0.00000
      9       5.3182     -0.00000
     10       7.9011     -0.00000
     11       8.0072     -0.00000
     12      11.8854      0.00000
     13      12.2138      0.00000
     14      16.1330      0.00000
     15      16.3294      0.00000
     16      16.8278      0.00000

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

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2095      1.00000
      2      -9.3101      1.00000
      3      -7.9204      1.00000
      4      -6.0077      1.00000
      5      -3.5644      1.00000
      6      -0.8536      1.00000
      7       2.4236      1.00000
      8       5.2394     -0.00000
      9       5.8295     -0.00000
     10       8.3732     -0.00000
     11       8.4731     -0.00000
     12      10.6801      0.00000
     13      11.2256      0.00000
     14      12.3604      0.00000
     15      12.3837      0.00000
     16      12.8902      0.00000

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

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

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

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.3757      1.00000
      2      -7.4721      1.00000
      3      -6.0721      1.00000
      4      -4.1458      1.00000
      5      -1.6818      1.00000
      6       0.9518      1.00000
      7       3.8219     -0.00159
      8       4.7306     -0.00000
      9       5.5084     -0.00000
     10       6.6124     -0.00000
     11       7.0492     -0.00000
     12       7.4083     -0.00000
     13       8.4113     -0.00000
     14       9.8654      0.00000
     15      10.0993      0.00000
     16      10.5022      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3085      1.00000
      2      -4.3995      1.00000
      3      -2.9959      1.00000
      4      -1.1507      1.00000
      5      -1.0069      1.00000
      6      -0.1620      1.00000
      7       1.1264      1.00000
      8       1.9807      1.00000
      9       3.3911      0.27695
     10       4.1020     -0.00000
     11       5.6913     -0.00000
     12       7.0599     -0.00000
     13       7.9858     -0.00000
     14       9.4668      0.00000
     15       9.9069      0.00000
     16      10.4358      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3084      1.00000
      2      -4.3994      1.00000
      3      -2.9958      1.00000
      4      -1.1506      1.00000
      5      -1.0068      1.00000
      6      -0.1619      1.00000
      7       1.1264      1.00000
      8       1.9811      1.00000
      9       3.3913      0.27616
     10       4.1022     -0.00000
     11       5.6914     -0.00000
     12       7.0599     -0.00000
     13       7.9865     -0.00000
     14       9.4706      0.00000
     15       9.9059      0.00000
     16      10.4734      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3085      1.00000
      2      -4.3995      1.00000
      3      -2.9958      1.00000
      4      -1.1506      1.00000
      5      -1.0069      1.00000
      6      -0.1620      1.00000
      7       1.1264      1.00000
      8       1.9809      1.00000
      9       3.3912      0.27660
     10       4.1020     -0.00000
     11       5.6913     -0.00000
     12       7.0599     -0.00000
     13       7.9861     -0.00000
     14       9.4654      0.00000
     15       9.9065      0.00000
     16      10.4788      0.00000

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

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.9875      1.00000
      2      -8.0855      1.00000
      3      -6.6890      1.00000
      4      -4.7665      1.00000
      5      -2.3040      1.00000
      6       0.3642      1.00000
      7       3.5725     -0.03515
      8       6.1458     -0.00000
      9       6.7913     -0.00000
     10       7.8847     -0.00000
     11       7.9991     -0.00000
     12       8.5630     -0.00000
     13       8.7327     -0.00000
     14       9.5666      0.00000
     15       9.7295      0.00000
     16       9.8066      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -8.9876      1.00000
      2      -8.0855      1.00000
      3      -6.6890      1.00000
      4      -4.7665      1.00000
      5      -2.3040      1.00000
      6       0.3641      1.00000
      7       3.5725     -0.03514
      8       6.1458     -0.00000
      9       6.7914     -0.00000
     10       7.8849     -0.00000
     11       7.9991     -0.00000
     12       8.5630     -0.00000
     13       8.7330     -0.00000
     14       9.5755      0.00000
     15       9.7304      0.00000
     16       9.9614      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5392      1.00000
      2      -5.6322      1.00000
      3      -4.2254      1.00000
      4      -2.3000      1.00000
      5       0.1064      1.00000
      6       1.8801      1.00000
      7       2.6135      1.00000
      8       3.3535      0.42619
      9       4.4316     -0.00000
     10       5.5893     -0.00000
     11       6.1218     -0.00000
     12       6.4252     -0.00000
     13       7.1276     -0.00000
     14       8.2259     -0.00000
     15       8.5712     -0.00000
     16       8.9364      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5392      1.00000
      2      -5.6322      1.00000
      3      -4.2254      1.00000
      4      -2.3000      1.00000
      5       0.1064      1.00000
      6       1.8800      1.00000
      7       2.6134      1.00000
      8       3.3542      0.42334
      9       4.4318     -0.00000
     10       5.5894     -0.00000
     11       6.1220     -0.00000
     12       6.4250     -0.00000
     13       7.1281     -0.00000
     14       8.3021     -0.00000
     15       8.8971      0.00000
     16       8.9191      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5392      1.00000
      2      -5.6322      1.00000
      3      -4.2254      1.00000
      4      -2.3000      1.00000
      5       0.1064      1.00000
      6       1.8801      1.00000
      7       2.6135      1.00000
      8       3.3537      0.42533
      9       4.4317     -0.00000
     10       5.5893     -0.00000
     11       6.1219     -0.00000
     12       6.4250     -0.00000
     13       7.1277     -0.00000
     14       8.1866     -0.00000
     15       8.6166     -0.00000
     16       8.9402      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.5393      1.00000
      2      -5.6322      1.00000
      3      -4.2254      1.00000
      4      -2.3000      1.00000
      5       0.1064      1.00000
      6       1.8801      1.00000
      7       2.6135      1.00000
      8       3.3535      0.42618
      9       4.4316     -0.00000
     10       5.5893     -0.00000
     11       6.1218     -0.00000
     12       6.4250     -0.00000
     13       7.1276     -0.00000
     14       8.2639     -0.00000
     15       8.7923      0.00000
     16       8.9386      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.5392      1.00000
      2      -5.6322      1.00000
      3      -4.2254      1.00000
      4      -2.3000      1.00000
      5       0.1064      1.00000
      6       1.8800      1.00000
      7       2.6134      1.00000
      8       3.3537      0.42533
      9       4.4317     -0.00000
     10       5.5893     -0.00000
     11       6.1219     -0.00000
     12       6.4252     -0.00000
     13       7.1272     -0.00000
     14       8.2654     -0.00000
     15       8.5670     -0.00000
     16       8.9394      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.5392      1.00000
      2      -5.6322      1.00000
      3      -4.2254      1.00000
      4      -2.3000      1.00000
      5       0.1064      1.00000
      6       1.8800      1.00000
      7       2.6134      1.00000
      8       3.3542      0.42339
      9       4.4318     -0.00000
     10       5.5894     -0.00000
     11       6.1220     -0.00000
     12       6.4250     -0.00000
     13       7.1288     -0.00000
     14       8.2033     -0.00000
     15       8.5623     -0.00000
     16       8.9374      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.8756      1.00000
      2      -2.8327      1.00000
      3      -1.9753      1.00000
      4      -1.9447      1.00000
      5      -0.8113      1.00000
      6      -0.3969      1.00000
      7       1.1566      1.00000
      8       1.9385      1.00000
      9       3.8338     -0.00122
     10       3.9927     -0.00002
     11       5.3648     -0.00000
     12       6.2242     -0.00000
     13       6.4336     -0.00000
     14       6.9352     -0.00000
     15       7.9059     -0.00000
     16       9.0290      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8756      1.00000
      2      -2.8326      1.00000
      3      -1.9753      1.00000
      4      -1.9444      1.00000
      5      -0.8113      1.00000
      6      -0.3968      1.00000
      7       1.1566      1.00000
      8       1.9389      1.00000
      9       3.8339     -0.00122
     10       3.9928     -0.00002
     11       5.3649     -0.00000
     12       6.2243     -0.00000
     13       6.4338     -0.00000
     14       6.9350     -0.00000
     15       7.9060     -0.00000
     16       9.0317      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.8756      1.00000
      2      -2.8327      1.00000
      3      -1.9753      1.00000
      4      -1.9446      1.00000
      5      -0.8113      1.00000
      6      -0.3969      1.00000
      7       1.1566      1.00000
      8       1.9387      1.00000
      9       3.8338     -0.00122
     10       3.9928     -0.00002
     11       5.3648     -0.00000
     12       6.2242     -0.00000
     13       6.4338     -0.00000
     14       6.9352     -0.00000
     15       7.9061     -0.00000
     16       9.1422      0.00000

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

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.4712      1.00000
      2      -2.5719      1.00000
      3      -1.1901      1.00000
      4       0.5576      1.00000
      5       0.7847      1.00000
      6       0.8011      1.00000
      7       1.4888      1.00000
      8       1.7031      1.00000
      9       2.8021      1.00053
     10       2.9413      1.00869
     11       4.2057     -0.00000
     12       4.9729     -0.00000
     13       5.6381     -0.00000
     14       5.8907     -0.00000
     15       7.5308     -0.00000
     16       7.5449     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.4713      1.00000
      2      -2.5720      1.00000
      3      -1.1901      1.00000
      4       0.5575      1.00000
      5       0.7847      1.00000
      6       0.8011      1.00000
      7       1.4888      1.00000
      8       1.7032      1.00000
      9       2.8022      1.00053
     10       2.9412      1.00867
     11       4.2055     -0.00000
     12       4.9728     -0.00000
     13       5.6383     -0.00000
     14       5.8906     -0.00000
     15       7.5292     -0.00000
     16       7.5452     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.761  23.485   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.880  -0.000  -0.000   5.466  -0.000  -0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000  -0.000   0.000   1.880  -0.000   0.000   5.466
  0.000   0.000   5.466  -0.000  -0.000  15.757  -0.000  -0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.765   0.000
  0.000   0.000  -0.000   0.000   5.466  -0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 13.761  23.485  -0.000  -0.005  -0.000  -0.000  -0.015  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.765   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
115.696 -61.796  -0.000   0.076   0.000   0.000  -0.050  -0.000
-61.796  33.007   0.000  -0.049  -0.000  -0.000   0.028   0.000
 -0.000   0.000   2.141   0.000   0.000  -0.332  -0.000  -0.000
  0.076  -0.049   0.000   1.633  -0.000  -0.000  -0.251   0.000
  0.000  -0.000   0.000  -0.000   2.141  -0.000   0.000  -0.332
  0.000  -0.000  -0.332  -0.000  -0.000   0.051   0.000   0.000
 -0.050   0.028  -0.000  -0.251   0.000   0.000   0.039  -0.000
 -0.000   0.000  -0.000   0.000  -0.332   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.024   0.013  -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     44.8184: real time     45.1640
    FORNL :  cpu time      0.3916: real time      0.3974
    FORCOR:  cpu time      1.9521: real time      1.9641
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.401E-04 -.495E-04 0.184E+03   0.437E-13 0.277E-13 -.182E+03   -.508E-04 0.584E-04 -.149E+01
   0.281E-04 -.233E-04 0.910E+02   0.957E-16 0.160E-14 -.915E+02   -.195E-04 0.196E-04 0.617E+00
   0.171E-04 -.839E-05 0.169E+00   -.138E-12 -.820E-13 -.158E+00   -.241E-04 0.166E-04 -.225E-01
   -.346E-04 0.193E-04 -.909E+02   0.129E-12 0.846E-13 0.914E+02   0.343E-04 -.194E-04 -.620E+00
   0.174E-05 -.529E-04 -.184E+03   -.453E-13 -.287E-13 0.182E+03   0.625E-05 0.477E-04 0.153E+01
 -----------------------------------------------------------------------------------------------
   0.545E-04 -.121E-03 -.623E-02   -.971E-14 0.313E-14 0.284E-13   -.538E-04 0.123E-03 0.147E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000010      0.000007      0.203997
      0.00000      0.00000      2.33311         0.000009     -0.000006      0.083547
      1.42873      0.82488      4.66619        -0.000007      0.000007     -0.013081
      2.85746      1.64976      6.99498        -0.000000     -0.000001     -0.089088
      0.00000      0.00000      9.32257         0.000008     -0.000008     -0.185374
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000006      0.009837


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.91055406 eV

  energy  without entropy=      -13.89619051  energy(sigma->0) =      -13.90576621
 
 d Force = 0.2307781E-02[ 0.221E-02, 0.240E-02]  d Energy = 0.2349439E-02-0.417E-04
 d Force =-0.2189317E+01[-0.219E+01,-0.219E+01]  d Ewald  =-0.2189318E+01 0.117E-06


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


    POTLOK:  cpu time      1.9583: real time      1.9704


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.205E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.6198
 eigenvalue spectrum of G is  7.6198


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


    WAVPRE:  cpu time      0.0059: real time      0.0566
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0301: real time      0.0303
    POTLOK:  cpu time      1.9609: real time      1.9732
    EDDIAG:  cpu time     67.1096: real time     67.7224
    CHARGE:  cpu time      0.1298: real time      0.1312
 writing wavefunctions
     LOOP+:  cpu time    996.2609: real time   1005.5694


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


    POTLOK:  cpu time      0.7217: real time      0.7278
    SETDIJ:  cpu time      1.2456: real time      1.2512
    TRIAL :  cpu time     66.0999: real time     66.7211
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time     68.2030: real time     68.8379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8282177E-01  (-0.4732208E-01)
 number of electron      15.0000000 magnetization      -0.0044254
 augmentation part       -0.0013527 magnetization      -0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -718.82563562
  -exchange      EXHF   =        33.43907872
  -V(xc)+E(xc)   XCENC  =       -83.50286168
  PAW double counting   =     98599.87442743   -98498.92410935
  entropy T*S    EENTRO =        -0.01427456
  eigenvalues    EBANDS =       -38.77209925
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.82772487 eV

  energy without entropy =      -13.81345031  energy(sigma->0) =      -13.82296669
  exchange ACFDT corr.  =        -0.01737237  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7286
    SETDIJ:  cpu time      1.2459: real time      1.2511
    TRIAL :  cpu time     65.9676: real time     66.5829
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     68.0677: real time     68.6963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3666198E-01  (-0.3329775E-01)
 number of electron      15.0000000 magnetization      -0.0045246
 augmentation part       -0.0011553 magnetization      -0.0000068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -722.14155747
  -exchange      EXHF   =        33.45773409
  -V(xc)+E(xc)   XCENC  =       -83.49656891
  PAW double counting   =     98578.31680351   -98477.36686171
  entropy T*S    EENTRO =        -0.01437926
  eigenvalues    EBANDS =       -35.51727750
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86438685 eV

  energy without entropy =      -13.85000759  energy(sigma->0) =      -13.85959376
  exchange ACFDT corr.  =        -0.01748481  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7281
    SETDIJ:  cpu time      1.2325: real time      1.2381
    TRIAL :  cpu time     66.0590: real time     66.6769
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time     68.1462: real time     68.7774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2507725E-01  (-0.1995407E-01)
 number of electron      15.0000000 magnetization      -0.0046949
 augmentation part       -0.0009293 magnetization      -0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -724.06906456
  -exchange      EXHF   =        33.47364982
  -V(xc)+E(xc)   XCENC  =       -83.49127070
  PAW double counting   =     98575.18908685   -98474.23925337
  entropy T*S    EENTRO =        -0.01440644
  eigenvalues    EBANDS =       -33.63584855
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88946410 eV

  energy without entropy =      -13.87505766  energy(sigma->0) =      -13.88466195
  exchange ACFDT corr.  =        -0.01751626  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7279
    SETDIJ:  cpu time      1.2463: real time      1.2517
    TRIAL :  cpu time     66.0090: real time     66.6234
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     68.1090: real time     68.7368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1521790E-01  (-0.1055747E-01)
 number of electron      15.0000000 magnetization      -0.0049109
 augmentation part       -0.0007115 magnetization      -0.0000087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -723.72633922
  -exchange      EXHF   =        33.47977717
  -V(xc)+E(xc)   XCENC  =       -83.48937721
  PAW double counting   =     98611.58217275   -98510.63201830
  entropy T*S    EENTRO =        -0.01440846
  eigenvalues    EBANDS =       -34.00210643
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90468200 eV

  energy without entropy =      -13.89027354  energy(sigma->0) =      -13.89987918
  exchange ACFDT corr.  =        -0.01746618  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7281
    SETDIJ:  cpu time      1.2482: real time      1.2538
    TRIAL :  cpu time     65.9955: real time     66.6116
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     68.0977: real time     68.7274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7801177E-02  (-0.5795940E-02)
 number of electron      15.0000000 magnetization      -0.0051551
 augmentation part       -0.0005173 magnetization      -0.0000079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -722.86465247
  -exchange      EXHF   =        33.47990315
  -V(xc)+E(xc)   XCENC  =       -83.48949564
  PAW double counting   =     98699.17114319   -98598.22055052
  entropy T*S    EENTRO =        -0.01443358
  eigenvalues    EBANDS =       -34.87203811
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91248318 eV

  energy without entropy =      -13.89804960  energy(sigma->0) =      -13.90767199
  exchange ACFDT corr.  =        -0.01743951  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7276
    SETDIJ:  cpu time      1.2464: real time      1.2521
    TRIAL :  cpu time     65.8883: real time     66.5048
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     67.9885: real time     68.6183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4518827E-02  (-0.3459182E-02)
 number of electron      15.0000000 magnetization      -0.0054168
 augmentation part       -0.0003499 magnetization      -0.0000062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -722.69987070
  -exchange      EXHF   =        33.47859708
  -V(xc)+E(xc)   XCENC  =       -83.49000111
  PAW double counting   =     98837.57228820   -98736.62135463
  entropy T*S    EENTRO =        -0.01446587
  eigenvalues    EBANDS =       -35.03984296
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91700201 eV

  energy without entropy =      -13.90253613  energy(sigma->0) =      -13.91218005
  exchange ACFDT corr.  =        -0.01746964  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7211: real time      0.7273
    SETDIJ:  cpu time      1.2473: real time      1.2532
    TRIAL :  cpu time     65.9864: real time     66.6052
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1297: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     68.0868: real time     68.7191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2529646E-02  (-0.1658093E-02)
 number of electron      15.0000000 magnetization      -0.0056895
 augmentation part       -0.0002099 magnetization      -0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -722.96951894
  -exchange      EXHF   =        33.47738491
  -V(xc)+E(xc)   XCENC  =       -83.49042381
  PAW double counting   =     99007.14964995   -98906.19856236
  entropy T*S    EENTRO =        -0.01447731
  eigenvalues    EBANDS =       -34.77121123
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91953165 eV

  energy without entropy =      -13.90505435  energy(sigma->0) =      -13.91470588
  exchange ACFDT corr.  =        -0.01752054  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7212: real time      0.7274
    SETDIJ:  cpu time      1.2463: real time      1.2519
    TRIAL :  cpu time     65.9997: real time     66.6113
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1297: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     68.0989: real time     68.7238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285389E-02  (-0.1117548E-02)
 number of electron      15.0000000 magnetization      -0.0059723
 augmentation part       -0.0000941 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -723.04602086
  -exchange      EXHF   =        33.47633251
  -V(xc)+E(xc)   XCENC  =       -83.49081118
  PAW double counting   =     99185.26934329   -99084.31823387
  entropy T*S    EENTRO =        -0.01447056
  eigenvalues    EBANDS =       -34.69456531
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92081704 eV

  energy without entropy =      -13.90634648  energy(sigma->0) =      -13.91599352
  exchange ACFDT corr.  =        -0.01754012  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7281
    SETDIJ:  cpu time      1.2459: real time      1.2514
    TRIAL :  cpu time     66.0170: real time     66.6330
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     68.1169: real time     68.7465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9025611E-03  (-0.6580253E-03)
 number of electron      15.0000000 magnetization      -0.0062681
 augmentation part        0.0000039 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -722.86797818
  -exchange      EXHF   =        33.47558606
  -V(xc)+E(xc)   XCENC  =       -83.49112899
  PAW double counting   =     99362.48623416   -99261.53526394
  entropy T*S    EENTRO =        -0.01446422
  eigenvalues    EBANDS =       -34.87231383
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92171960 eV

  energy without entropy =      -13.90725538  energy(sigma->0) =      -13.91689819
  exchange ACFDT corr.  =        -0.01752687  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7211: real time      0.7272
    SETDIJ:  cpu time      1.2454: real time      1.2512
    TRIAL :  cpu time     65.8758: real time     66.4855
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     67.9746: real time     68.5976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5086084E-03  (-0.3359870E-03)
 number of electron      15.0000000 magnetization      -0.0065792
 augmentation part        0.0000891 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -722.74033113
  -exchange      EXHF   =        33.47552610
  -V(xc)+E(xc)   XCENC  =       -83.49120840
  PAW double counting   =     99537.05696561   -99436.10622868
  entropy T*S    EENTRO =        -0.01446700
  eigenvalues    EBANDS =       -35.00010317
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92222821 eV

  energy without entropy =      -13.90776121  energy(sigma->0) =      -13.91740588
  exchange ACFDT corr.  =        -0.01750972  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7288
    SETDIJ:  cpu time      1.2410: real time      1.2463
    TRIAL :  cpu time     66.0068: real time     66.6186
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     68.1026: real time     68.7275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2639540E-03  (-0.1744748E-03)
 number of electron      15.0000000 magnetization      -0.0069061
 augmentation part        0.0001611 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -722.79883013
  -exchange      EXHF   =        33.47605404
  -V(xc)+E(xc)   XCENC  =       -83.49104967
  PAW double counting   =     99704.37346445   -99603.42290357
  entropy T*S    EENTRO =        -0.01447358
  eigenvalues    EBANDS =       -34.94237596
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92249216 eV

  energy without entropy =      -13.90801859  energy(sigma->0) =      -13.91766764
  exchange ACFDT corr.  =        -0.01750511  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7211: real time      0.7273
    SETDIJ:  cpu time      1.2467: real time      1.2525
    TRIAL :  cpu time     65.8460: real time     66.4582
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1302: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     67.9461: real time     68.5716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1310523E-03  (-0.7775167E-04)
 number of electron      15.0000000 magnetization      -0.0072490
 augmentation part        0.0002191 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -722.91829754
  -exchange      EXHF   =        33.47660201
  -V(xc)+E(xc)   XCENC  =       -83.49086046
  PAW double counting   =     99853.30770307   -99752.35724033
  entropy T*S    EENTRO =        -0.01447677
  eigenvalues    EBANDS =       -34.82367208
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92262322 eV

  energy without entropy =      -13.90814645  energy(sigma->0) =      -13.91779763
  exchange ACFDT corr.  =        -0.01750797  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7279
    SETDIJ:  cpu time      1.2468: real time      1.2522
    TRIAL :  cpu time     65.9760: real time     66.5872
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1297: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     68.0762: real time     68.7008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5909613E-04  (-0.4300090E-04)
 number of electron      15.0000000 magnetization      -0.0076086
 augmentation part        0.0002649 magnetization      -0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -722.95607297
  -exchange      EXHF   =        33.47674540
  -V(xc)+E(xc)   XCENC  =       -83.49080995
  PAW double counting   =     99976.94466206   -99875.99423608
  entropy T*S    EENTRO =        -0.01447555
  eigenvalues    EBANDS =       -34.78610969
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92268231 eV

  energy without entropy =      -13.90820676  energy(sigma->0) =      -13.91785713
  exchange ACFDT corr.  =        -0.01750843  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7210: real time      0.7273
    SETDIJ:  cpu time      1.2459: real time      1.2516
    TRIAL :  cpu time     66.0641: real time     66.6750
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     68.1633: real time     68.7875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3332384E-04  (-0.2360079E-04)
 number of electron      15.0000000 magnetization      -0.0079862
 augmentation part        0.0002999 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -722.91245546
  -exchange      EXHF   =        33.47655938
  -V(xc)+E(xc)   XCENC  =       -83.49087808
  PAW double counting   =    100077.18195633   -99976.23156801
  entropy T*S    EENTRO =        -0.01447293
  eigenvalues    EBANDS =       -34.82946994
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92271564 eV

  energy without entropy =      -13.90824271  energy(sigma->0) =      -13.91789133
  exchange ACFDT corr.  =        -0.01750442  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7208: real time      0.7273
    SETDIJ:  cpu time      1.2468: real time      1.2522
    TRIAL :  cpu time     65.9314: real time     66.5405
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     68.0316: real time     68.6540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1834714E-04  (-0.1456084E-04)
 number of electron      15.0000000 magnetization      -0.0083826
 augmentation part        0.0003256 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -722.86933050
  -exchange      EXHF   =        33.47635634
  -V(xc)+E(xc)   XCENC  =       -83.49095465
  PAW double counting   =    100157.81671288  -100056.86632492
  entropy T*S    EENTRO =        -0.01447090
  eigenvalues    EBANDS =       -34.87233590
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92273398 eV

  energy without entropy =      -13.90826308  energy(sigma->0) =      -13.91791035
  exchange ACFDT corr.  =        -0.01749943  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7213: real time      0.7271
    SETDIJ:  cpu time      1.2486: real time      1.2543
    TRIAL :  cpu time     66.0844: real time     66.6961
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1323
    --------------------------------------------
      LOOP:  cpu time     68.1868: real time     68.8120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1218735E-04  (-0.1018229E-04)
 number of electron      15.0000000 magnetization      -0.0087987
 augmentation part        0.0003442 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -722.86860579
  -exchange      EXHF   =        33.47630532
  -V(xc)+E(xc)   XCENC  =       -83.49098006
  PAW double counting   =    100222.32986662  -100121.37946513
  entropy T*S    EENTRO =        -0.01446901
  eigenvalues    EBANDS =       -34.87301192
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92274617 eV

  energy without entropy =      -13.90827716  energy(sigma->0) =      -13.91792317
  exchange ACFDT corr.  =        -0.01749570  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7209: real time      0.7271
    SETDIJ:  cpu time      1.2470: real time      1.2525
    TRIAL :  cpu time     65.9786: real time     66.5907
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     67.1237: real time     67.7234
    CHARGE:  cpu time      0.1301: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time    135.2027: real time    136.4276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8479677E-05  (-0.6577612E-05)
 number of electron      15.0000000 magnetization      -0.0092351
 augmentation part        0.0003579 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       424.31623144
  -Hartree energ DENC   =      -722.88811460
  -exchange      EXHF   =        33.47639813
  -V(xc)+E(xc)   XCENC  =       -83.49097403
  PAW double counting   =    100273.84360080  -100172.89321450
  entropy T*S    EENTRO =        -0.01446629
  eigenvalues    EBANDS =       -34.85355393
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92275465 eV

  energy without entropy =      -13.90828836  energy(sigma->0) =      -13.91793255
  exchange ACFDT corr.  =        -0.01749236  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1260


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7786       2 -69.6854       3 -69.7909       4 -69.6833       5 -69.7713
 
 
 
 E-fermi :   3.3046     XC(G=0):  -5.0953     alpha+bet : -8.9779

 Fermi energy:         3.3045637835

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9050      1.00000
      2      -9.9834      1.00000
      3      -8.5805      1.00000
      4      -6.6448      1.00000
      5      -4.1699      1.00000
      6      -1.4715      1.00000
      7       1.8488      1.00000
      8       4.7622     -0.00000
      9       5.3618     -0.00000
     10       7.9213     -0.00000
     11       8.0508     -0.00000
     12      11.9122      0.00000
     13      12.2375      0.00000
     14      16.0451      0.00000
     15      16.2259      0.00000
     16      16.4876      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2942      1.00000
      2      -9.3714      1.00000
      3      -7.9650      1.00000
      4      -6.0232      1.00000
      5      -3.5340      1.00000
      6      -0.8535      1.00000
      7       2.4708      1.00000
      8       5.2916     -0.00000
      9       5.8727     -0.00000
     10       8.3902     -0.00000
     11       8.5120     -0.00000
     12      10.6071      0.00000
     13      11.1720      0.00000
     14      12.3157      0.00000
     15      12.4094      0.00000
     16      12.8803      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2942      1.00000
      2      -9.3714      1.00000
      3      -7.9650      1.00000
      4      -6.0232      1.00000
      5      -3.5340      1.00000
      6      -0.8535      1.00000
      7       2.4708      1.00000
      8       5.2916     -0.00000
      9       5.8727     -0.00000
     10       8.3902     -0.00000
     11       8.5120     -0.00000
     12      10.6070      0.00000
     13      11.1719      0.00000
     14      12.3181      0.00000
     15      12.4100      0.00000
     16      12.8838      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2942      1.00000
      2      -9.3714      1.00000
      3      -7.9650      1.00000
      4      -6.0232      1.00000
      5      -3.5340      1.00000
      6      -0.8535      1.00000
      7       2.4708      1.00000
      8       5.2916     -0.00000
      9       5.8727     -0.00000
     10       8.3902     -0.00000
     11       8.5120     -0.00000
     12      10.6071      0.00000
     13      11.1720      0.00000
     14      12.3158      0.00000
     15      12.4097      0.00000
     16      12.8804      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4608      1.00000
      2      -7.5337      1.00000
      3      -6.1170      1.00000
      4      -4.1608      1.00000
      5      -1.6513      1.00000
      6       0.9513      1.00000
      7       3.8107     -0.00103
      8       4.6949     -0.00000
      9       5.4652     -0.00000
     10       6.5837     -0.00000
     11       7.0845     -0.00000
     12       7.4498     -0.00000
     13       8.3985     -0.00000
     14       9.8906      0.00000
     15      10.1334      0.00000
     16      10.5219      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4608      1.00000
      2      -7.5337      1.00000
      3      -6.1170      1.00000
      4      -4.1608      1.00000
      5      -1.6513      1.00000
      6       0.9513      1.00000
      7       3.8108     -0.00103
      8       4.6948     -0.00000
      9       5.4650     -0.00000
     10       6.5837     -0.00000
     11       7.0845     -0.00000
     12       7.4497     -0.00000
     13       8.3985     -0.00000
     14       9.8913      0.00000
     15      10.1330      0.00000
     16      10.5232      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4608      1.00000
      2      -7.5337      1.00000
      3      -6.1170      1.00000
      4      -4.1608      1.00000
      5      -1.6513      1.00000
      6       0.9513      1.00000
      7       3.8108     -0.00103
      8       4.6949     -0.00000
      9       5.4652     -0.00000
     10       6.5837     -0.00000
     11       7.0845     -0.00000
     12       7.4498     -0.00000
     13       8.3986     -0.00000
     14       9.8905      0.00000
     15      10.1330      0.00000
     16      10.5217      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3942      1.00000
      2      -4.4620      1.00000
      3      -3.0416      1.00000
      4      -1.1813      1.00000
      5      -1.0818      1.00000
      6      -0.2178      1.00000
      7       1.1083      1.00000
      8       1.9864      1.00000
      9       3.3830      0.19787
     10       4.1043     -0.00000
     11       5.7227     -0.00000
     12       7.1062     -0.00000
     13       7.9924     -0.00000
     14       9.5052      0.00000
     15       9.9482      0.00000
     16      10.5176      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3943      1.00000
      2      -4.4621      1.00000
      3      -3.0416      1.00000
      4      -1.1813      1.00000
      5      -1.0818      1.00000
      6      -0.2179      1.00000
      7       1.1083      1.00000
      8       1.9862      1.00000
      9       3.3829      0.19833
     10       4.1042     -0.00000
     11       5.7227     -0.00000
     12       7.1062     -0.00000
     13       7.9924     -0.00000
     14       9.5053      0.00000
     15       9.9481      0.00000
     16      10.4975      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3942      1.00000
      2      -4.4620      1.00000
      3      -3.0416      1.00000
      4      -1.1813      1.00000
      5      -1.0818      1.00000
      6      -0.2178      1.00000
      7       1.1083      1.00000
      8       1.9863      1.00000
      9       3.3830      0.19781
     10       4.1043     -0.00000
     11       5.7228     -0.00000
     12       7.1062     -0.00000
     13       7.9924     -0.00000
     14       9.5044      0.00000
     15       9.9483      0.00000
     16      10.4795      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0725      1.00000
      2      -8.1470      1.00000
      3      -6.7338      1.00000
      4      -4.7817      1.00000
      5      -2.2731      1.00000
      6       0.3647      1.00000
      7       3.6152     -0.02538
      8       6.1778     -0.00000
      9       6.8249     -0.00000
     10       7.8207     -0.00000
     11       7.9386     -0.00000
     12       8.5081     -0.00000
     13       8.6839     -0.00000
     14       9.5508      0.00000
     15       9.7268      0.00000
     16       9.7841      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0725      1.00000
      2      -8.1470      1.00000
      3      -6.7338      1.00000
      4      -4.7817      1.00000
      5      -2.2731      1.00000
      6       0.3647      1.00000
      7       3.6152     -0.02538
      8       6.1778     -0.00000
      9       6.8249     -0.00000
     10       7.8208     -0.00000
     11       7.9386     -0.00000
     12       8.5081     -0.00000
     13       8.6840     -0.00000
     14       9.5423      0.00000
     15       9.7092      0.00000
     16       9.7717      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0725      1.00000
      2      -8.1470      1.00000
      3      -6.7338      1.00000
      4      -4.7817      1.00000
      5      -2.2731      1.00000
      6       0.3647      1.00000
      7       3.6152     -0.02538
      8       6.1779     -0.00000
      9       6.8249     -0.00000
     10       7.8208     -0.00000
     11       7.9386     -0.00000
     12       8.5081     -0.00000
     13       8.6840     -0.00000
     14       9.5445      0.00000
     15       9.7156      0.00000
     16       9.7858      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6247      1.00000
      2      -5.6944      1.00000
      3      -4.2709      1.00000
      4      -2.3156      1.00000
      5       0.1311      1.00000
      6       1.8070      1.00000
      7       2.5781      1.00000
      8       3.3214      0.43285
      9       4.3893     -0.00000
     10       5.5676     -0.00000
     11       6.0984     -0.00000
     12       6.4042     -0.00000
     13       7.0959     -0.00000
     14       8.1792     -0.00000
     15       8.5635     -0.00000
     16       8.9761      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6247      1.00000
      2      -5.6944      1.00000
      3      -4.2709      1.00000
      4      -2.3156      1.00000
      5       0.1310      1.00000
      6       1.8070      1.00000
      7       2.5781      1.00000
      8       3.3212      0.43403
      9       4.3892     -0.00000
     10       5.5676     -0.00000
     11       6.0983     -0.00000
     12       6.4043     -0.00000
     13       7.0960     -0.00000
     14       8.1745     -0.00000
     15       8.5915     -0.00000
     16       8.9794      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6247      1.00000
      2      -5.6944      1.00000
      3      -4.2709      1.00000
      4      -2.3156      1.00000
      5       0.1311      1.00000
      6       1.8070      1.00000
      7       2.5781      1.00000
      8       3.3214      0.43275
      9       4.3893     -0.00000
     10       5.5676     -0.00000
     11       6.0984     -0.00000
     12       6.4043     -0.00000
     13       7.0957     -0.00000
     14       8.2150     -0.00000
     15       8.6707     -0.00000
     16       8.9806      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6247      1.00000
      2      -5.6944      1.00000
      3      -4.2709      1.00000
      4      -2.3156      1.00000
      5       0.1311      1.00000
      6       1.8070      1.00000
      7       2.5781      1.00000
      8       3.3214      0.43285
      9       4.3893     -0.00000
     10       5.5676     -0.00000
     11       6.0984     -0.00000
     12       6.4043     -0.00000
     13       7.0957     -0.00000
     14       8.1701     -0.00000
     15       8.5687     -0.00000
     16       8.9781      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6247      1.00000
      2      -5.6944      1.00000
      3      -4.2709      1.00000
      4      -2.3156      1.00000
      5       0.1310      1.00000
      6       1.8070      1.00000
      7       2.5781      1.00000
      8       3.3214      0.43294
      9       4.3893     -0.00000
     10       5.5677     -0.00000
     11       6.0984     -0.00000
     12       6.4042     -0.00000
     13       7.0959     -0.00000
     14       8.2331     -0.00000
     15       8.5872     -0.00000
     16       8.9905      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6247      1.00000
      2      -5.6944      1.00000
      3      -4.2709      1.00000
      4      -2.3156      1.00000
      5       0.1311      1.00000
      6       1.8070      1.00000
      7       2.5781      1.00000
      8       3.3212      0.43410
      9       4.3892     -0.00000
     10       5.5676     -0.00000
     11       6.0983     -0.00000
     12       6.4042     -0.00000
     13       7.0959     -0.00000
     14       8.1809     -0.00000
     15       8.5866     -0.00000
     16       8.9770      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9618      1.00000
      2      -2.9193      1.00000
      3      -2.0392      1.00000
      4      -2.0078      1.00000
      5      -0.8620      1.00000
      6      -0.4395      1.00000
      7       1.1412      1.00000
      8       1.9304      1.00000
      9       3.8544     -0.00036
     10       4.0183     -0.00000
     11       5.3000     -0.00000
     12       6.2059     -0.00000
     13       6.4266     -0.00000
     14       6.9125     -0.00000
     15       7.8661     -0.00000
     16       9.0842      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9618      1.00000
      2      -2.9193      1.00000
      3      -2.0392      1.00000
      4      -2.0080      1.00000
      5      -0.8620      1.00000
      6      -0.4395      1.00000
      7       1.1412      1.00000
      8       1.9302      1.00000
      9       3.8543     -0.00036
     10       4.0182     -0.00000
     11       5.3000     -0.00000
     12       6.2058     -0.00000
     13       6.4267     -0.00000
     14       6.9127     -0.00000
     15       7.8662     -0.00000
     16       9.1504      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9617      1.00000
      2      -2.9193      1.00000
      3      -2.0391      1.00000
      4      -2.0079      1.00000
      5      -0.8620      1.00000
      6      -0.4395      1.00000
      7       1.1412      1.00000
      8       1.9304      1.00000
      9       3.8544     -0.00036
     10       4.0183     -0.00000
     11       5.3000     -0.00000
     12       6.2059     -0.00000
     13       6.4266     -0.00000
     14       6.9125     -0.00000
     15       7.8669     -0.00000
     16       9.3313      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5575      1.00000
      2      -2.6353      1.00000
      3      -1.2378      1.00000
      4       0.5242      1.00000
      5       0.7001      1.00000
      6       0.7211      1.00000
      7       1.4322      1.00000
      8       1.6447      1.00000
      9       2.7787      1.00063
     10       2.8991      1.00724
     11       4.2126     -0.00000
     12       4.9595     -0.00000
     13       5.6307     -0.00000
     14       5.8936     -0.00000
     15       7.5598     -0.00000
     16       7.5803     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5575      1.00000
      2      -2.6353      1.00000
      3      -1.2378      1.00000
      4       0.5242      1.00000
      5       0.7001      1.00000
      6       0.7211      1.00000
      7       1.4322      1.00000
      8       1.6448      1.00000
      9       2.7787      1.00063
     10       2.8991      1.00724
     11       4.2126     -0.00000
     12       4.9595     -0.00000
     13       5.6307     -0.00000
     14       5.8937     -0.00000
     15       7.5669     -0.00000
     16       7.5792     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5575      1.00000
      2      -2.6353      1.00000
      3      -1.2378      1.00000
      4       0.5242      1.00000
      5       0.7001      1.00000
      6       0.7211      1.00000
      7       1.4322      1.00000
      8       1.6447      1.00000
      9       2.7787      1.00063
     10       2.8992      1.00725
     11       4.2127     -0.00000
     12       4.9595     -0.00000
     13       5.6306     -0.00000
     14       5.8937     -0.00000
     15       7.5596     -0.00000
     16       7.5804     -0.00000
 Fermi energy:         3.3045637835

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9081      1.00000
      2      -9.9879      1.00000
      3      -8.5838      1.00000
      4      -6.6488      1.00000
      5      -4.1733      1.00000
      6      -1.4773      1.00000
      7       1.8460      1.00000
      8       4.7600     -0.00000
      9       5.3610     -0.00000
     10       7.9201     -0.00000
     11       8.0491     -0.00000
     12      11.9106      0.00000
     13      12.2362      0.00000
     14      16.0393      0.00000
     15      16.2123      0.00000
     16      16.5897      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2974      1.00000
      2      -9.3760      1.00000
      3      -7.9684      1.00000
      4      -6.0273      1.00000
      5      -3.5376      1.00000
      6      -0.8595      1.00000
      7       2.4679      1.00000
      8       5.2892     -0.00000
      9       5.8720     -0.00000
     10       8.3889     -0.00000
     11       8.5105     -0.00000
     12      10.6043      0.00000
     13      11.1679      0.00000
     14      12.3136      0.00000
     15      12.4084      0.00000
     16      12.8829      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2974      1.00000
      2      -9.3760      1.00000
      3      -7.9684      1.00000
      4      -6.0273      1.00000
      5      -3.5376      1.00000
      6      -0.8595      1.00000
      7       2.4679      1.00000
      8       5.2892     -0.00000
      9       5.8720     -0.00000
     10       8.3889     -0.00000
     11       8.5105     -0.00000
     12      10.6044      0.00000
     13      11.1679      0.00000
     14      12.3161      0.00000
     15      12.4079      0.00000
     16      12.8850      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.2974      1.00000
      2      -9.3760      1.00000
      3      -7.9684      1.00000
      4      -6.0273      1.00000
      5      -3.5376      1.00000
      6      -0.8595      1.00000
      7       2.4679      1.00000
      8       5.2892     -0.00000
      9       5.8720     -0.00000
     10       8.3889     -0.00000
     11       8.5105     -0.00000
     12      10.6043      0.00000
     13      11.1679      0.00000
     14      12.3138      0.00000
     15      12.4077      0.00000
     16      12.8809      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4641      1.00000
      2      -7.5386      1.00000
      3      -6.1205      1.00000
      4      -4.1652      1.00000
      5      -1.6549      1.00000
      6       0.9452      1.00000
      7       3.8079     -0.00108
      8       4.6896     -0.00000
      9       5.4594     -0.00000
     10       6.5806     -0.00000
     11       7.0817     -0.00000
     12       7.4486     -0.00000
     13       8.3945     -0.00000
     14       9.8897      0.00000
     15      10.1306      0.00000
     16      10.5199      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4641      1.00000
      2      -7.5386      1.00000
      3      -6.1205      1.00000
      4      -4.1652      1.00000
      5      -1.6549      1.00000
      6       0.9452      1.00000
      7       3.8079     -0.00108
      8       4.6897     -0.00000
      9       5.4596     -0.00000
     10       6.5806     -0.00000
     11       7.0818     -0.00000
     12       7.4487     -0.00000
     13       8.3946     -0.00000
     14       9.8893      0.00000
     15      10.1309      0.00000
     16      10.5196      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4641      1.00000
      2      -7.5386      1.00000
      3      -6.1205      1.00000
      4      -4.1652      1.00000
      5      -1.6549      1.00000
      6       0.9452      1.00000
      7       3.8079     -0.00108
      8       4.6896     -0.00000
      9       5.4594     -0.00000
     10       6.5806     -0.00000
     11       7.0817     -0.00000
     12       7.4486     -0.00000
     13       8.3945     -0.00000
     14       9.8893      0.00000
     15      10.1308      0.00000
     16      10.5197      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3979      1.00000
      2      -4.4676      1.00000
      3      -3.0454      1.00000
      4      -1.1857      1.00000
      5      -1.0856      1.00000
      6      -0.2233      1.00000
      7       1.1053      1.00000
      8       1.9802      1.00000
      9       3.3775      0.21173
     10       4.0975     -0.00000
     11       5.7190     -0.00000
     12       7.1031     -0.00000
     13       7.9875     -0.00000
     14       9.5027      0.00000
     15       9.9479      0.00000
     16      10.3610      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3978      1.00000
      2      -4.4675      1.00000
      3      -3.0453      1.00000
      4      -1.1857      1.00000
      5      -1.0856      1.00000
      6      -0.2232      1.00000
      7       1.1053      1.00000
      8       1.9804      1.00000
      9       3.3776      0.21151
     10       4.0976     -0.00000
     11       5.7190     -0.00000
     12       7.1032     -0.00000
     13       7.9876     -0.00000
     14       9.5035      0.00000
     15       9.9472      0.00000
     16      10.4475      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.3978      1.00000
      2      -4.4675      1.00000
      3      -3.0453      1.00000
      4      -1.1857      1.00000
      5      -1.0856      1.00000
      6      -0.2233      1.00000
      7       1.1053      1.00000
      8       1.9802      1.00000
      9       3.3775      0.21190
     10       4.0975     -0.00000
     11       5.7190     -0.00000
     12       7.1031     -0.00000
     13       7.9876     -0.00000
     14       9.5027      0.00000
     15       9.9473      0.00000
     16      10.4672      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0758      1.00000
      2      -8.1518      1.00000
      3      -6.7372      1.00000
      4      -4.7860      1.00000
      5      -2.2768      1.00000
      6       0.3583      1.00000
      7       3.6121     -0.02593
      8       6.1750     -0.00000
      9       6.8243     -0.00000
     10       7.8181     -0.00000
     11       7.9360     -0.00000
     12       8.5029     -0.00000
     13       8.6790     -0.00000
     14       9.5370      0.00000
     15       9.7026      0.00000
     16       9.7789      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0758      1.00000
      2      -8.1518      1.00000
      3      -6.7372      1.00000
      4      -4.7860      1.00000
      5      -2.2768      1.00000
      6       0.3583      1.00000
      7       3.6121     -0.02593
      8       6.1750     -0.00000
      9       6.8243     -0.00000
     10       7.8180     -0.00000
     11       7.9360     -0.00000
     12       8.5029     -0.00000
     13       8.6789     -0.00000
     14       9.5485      0.00000
     15       9.7348      0.00000
     16       9.7762      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0758      1.00000
      2      -8.1518      1.00000
      3      -6.7372      1.00000
      4      -4.7860      1.00000
      5      -2.2768      1.00000
      6       0.3583      1.00000
      7       3.6121     -0.02593
      8       6.1750     -0.00000
      9       6.8243     -0.00000
     10       7.8181     -0.00000
     11       7.9360     -0.00000
     12       8.5029     -0.00000
     13       8.6791     -0.00000
     14       9.5694      0.00000
     15       9.7461      0.00000
     16       9.8402      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6282      1.00000
      2      -5.6996      1.00000
      3      -4.2745      1.00000
      4      -2.3200      1.00000
      5       0.1277      1.00000
      6       1.8039      1.00000
      7       2.5740      1.00000
      8       3.3115      0.46535
      9       4.3854     -0.00000
     10       5.5646     -0.00000
     11       6.0940     -0.00000
     12       6.3999     -0.00000
     13       7.0915     -0.00000
     14       8.1749     -0.00000
     15       8.5877     -0.00000
     16       8.9753      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6281      1.00000
      2      -5.6995      1.00000
      3      -4.2745      1.00000
      4      -2.3200      1.00000
      5       0.1277      1.00000
      6       1.8039      1.00000
      7       2.5739      1.00000
      8       3.3118      0.46362
      9       4.3855     -0.00000
     10       5.5646     -0.00000
     11       6.0940     -0.00000
     12       6.3998     -0.00000
     13       7.0915     -0.00000
     14       8.2103     -0.00000
     15       8.7211      0.00000
     16       8.9753      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6282      1.00000
      2      -5.6996      1.00000
      3      -4.2745      1.00000
      4      -2.3200      1.00000
      5       0.1277      1.00000
      6       1.8039      1.00000
      7       2.5740      1.00000
      8       3.3116      0.46487
      9       4.3854     -0.00000
     10       5.5646     -0.00000
     11       6.0940     -0.00000
     12       6.3998     -0.00000
     13       7.0915     -0.00000
     14       8.1666     -0.00000
     15       8.6249     -0.00000
     16       8.9773      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6282      1.00000
      2      -5.6996      1.00000
      3      -4.2745      1.00000
      4      -2.3200      1.00000
      5       0.1277      1.00000
      6       1.8039      1.00000
      7       2.5740      1.00000
      8       3.3115      0.46523
      9       4.3854     -0.00000
     10       5.5646     -0.00000
     11       6.0940     -0.00000
     12       6.3998     -0.00000
     13       7.0915     -0.00000
     14       8.1919     -0.00000
     15       8.6720      0.00000
     16       8.9779      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6282      1.00000
      2      -5.6995      1.00000
      3      -4.2745      1.00000
      4      -2.3200      1.00000
      5       0.1277      1.00000
      6       1.8039      1.00000
      7       2.5739      1.00000
      8       3.3116      0.46481
      9       4.3854     -0.00000
     10       5.5646     -0.00000
     11       6.0940     -0.00000
     12       6.3999     -0.00000
     13       7.0915     -0.00000
     14       8.1739     -0.00000
     15       8.5861     -0.00000
     16       8.9769      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6282      1.00000
      2      -5.6995      1.00000
      3      -4.2745      1.00000
      4      -2.3200      1.00000
      5       0.1277      1.00000
      6       1.8039      1.00000
      7       2.5739      1.00000
      8       3.3118      0.46369
      9       4.3855     -0.00000
     10       5.5646     -0.00000
     11       6.0940     -0.00000
     12       6.3998     -0.00000
     13       7.0918     -0.00000
     14       8.1757     -0.00000
     15       8.5857     -0.00000
     16       8.9761      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9655      1.00000
      2      -2.9228      1.00000
      3      -2.0445      1.00000
      4      -2.0140      1.00000
      5      -0.8655      1.00000
      6      -0.4432      1.00000
      7       1.1382      1.00000
      8       1.9236      1.00000
      9       3.8506     -0.00039
     10       4.0147     -0.00000
     11       5.2969     -0.00000
     12       6.2016     -0.00000
     13       6.4204     -0.00000
     14       6.9057     -0.00000
     15       7.8633     -0.00000
     16       9.0797      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9655      1.00000
      2      -2.9228      1.00000
      3      -2.0445      1.00000
      4      -2.0139      1.00000
      5      -0.8655      1.00000
      6      -0.4432      1.00000
      7       1.1382      1.00000
      8       1.9238      1.00000
      9       3.8507     -0.00038
     10       4.0147     -0.00000
     11       5.2970     -0.00000
     12       6.2017     -0.00000
     13       6.4205     -0.00000
     14       6.9057     -0.00000
     15       7.8633     -0.00000
     16       9.0797      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9655      1.00000
      2      -2.9228      1.00000
      3      -2.0445      1.00000
      4      -2.0140      1.00000
      5      -0.8655      1.00000
      6      -0.4432      1.00000
      7       1.1382      1.00000
      8       1.9237      1.00000
      9       3.8506     -0.00039
     10       4.0147     -0.00000
     11       5.2969     -0.00000
     12       6.2016     -0.00000
     13       6.4204     -0.00000
     14       6.9057     -0.00000
     15       7.8633     -0.00000
     16       9.0998      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5610      1.00000
      2      -2.6407      1.00000
      3      -1.2413      1.00000
      4       0.5201      1.00000
      5       0.6970      1.00000
      6       0.7177      1.00000
      7       1.4281      1.00000
      8       1.6396      1.00000
      9       2.7757      1.00060
     10       2.8956      1.00693
     11       4.2072     -0.00000
     12       4.9555     -0.00000
     13       5.6256     -0.00000
     14       5.8872     -0.00000
     15       7.5558     -0.00000
     16       7.5770     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5610      1.00000
      2      -2.6407      1.00000
      3      -1.2413      1.00000
      4       0.5201      1.00000
      5       0.6969      1.00000
      6       0.7177      1.00000
      7       1.4281      1.00000
      8       1.6396      1.00000
      9       2.7757      1.00060
     10       2.8956      1.00693
     11       4.2073     -0.00000
     12       4.9555     -0.00000
     13       5.6256     -0.00000
     14       5.8872     -0.00000
     15       7.5559     -0.00000
     16       7.5771     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5610      1.00000
      2      -2.6407      1.00000
      3      -1.2414      1.00000
      4       0.5201      1.00000
      5       0.6970      1.00000
      6       0.7177      1.00000
      7       1.4280      1.00000
      8       1.6396      1.00000
      9       2.7757      1.00060
     10       2.8955      1.00692
     11       4.2072     -0.00000
     12       4.9555     -0.00000
     13       5.6256     -0.00000
     14       5.8872     -0.00000
     15       7.5558     -0.00000
     16       7.5770     -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  23.486  -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  15.757  -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  13.762   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  15.757  -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
115.631 -61.763  -0.000   0.076   0.000   0.000  -0.050  -0.000
-61.763  32.990   0.000  -0.048  -0.000  -0.000   0.028   0.000
 -0.000   0.000   2.136   0.000   0.000  -0.331   0.000  -0.000
  0.076  -0.048   0.000   1.643  -0.000  -0.000  -0.253  -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
 -0.050   0.028   0.000  -0.253  -0.000  -0.000   0.039   0.000
 -0.000   0.000  -0.000  -0.000  -0.331   0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.070   0.037  -0.000   0.011   0.000   0.000  -0.002  -0.000
  0.037  -0.019   0.000  -0.006  -0.000  -0.000   0.001   0.000
 -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000
  0.011  -0.006   0.000  -0.001   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.002   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.9343: real time     45.2911
    FORNL :  cpu time      0.3899: real time      0.3958
    FORCOR:  cpu time      1.9524: 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
 -----------------------------------------------------------------------------------------------
   -.949E-05 -.232E-04 0.185E+03   0.439E-13 0.277E-13 -.183E+03   0.576E-05 0.247E-04 -.149E+01
   0.424E-04 -.382E-04 0.922E+02   0.587E-15 0.663E-15 -.928E+02   -.402E-04 0.433E-04 0.587E+00
   -.705E-05 -.148E-04 0.114E+01   -.147E-12 -.850E-13 -.108E+01   0.544E-05 0.209E-04 -.152E+00
   -.523E-04 0.607E-04 -.916E+02   0.149E-12 0.885E-13 0.921E+02   0.396E-04 -.495E-04 -.672E+00
   -.630E-05 -.298E-04 -.187E+03   -.558E-13 -.287E-13 0.185E+03   -.350E-05 0.188E-04 0.174E+01
 -----------------------------------------------------------------------------------------------
   -.331E-04 -.481E-04 -.399E-02   -.971E-14 0.313E-14 0.853E-13   0.716E-05 0.582E-04 0.764E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000002      0.200094
      0.00000      0.00000      2.33311         0.000008      0.000002      0.040091
      1.42873      0.82488      4.66138         0.000003      0.000003     -0.082407
      2.85746      1.64976      6.96223        -0.000008      0.000010     -0.078802
      0.00000      0.00000      9.25443        -0.000005     -0.000014     -0.078976
 -----------------------------------------------------------------------------------
    total drift:                               -0.000026      0.000012      0.003438


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92275465 eV

  energy  without entropy=      -13.90828836  energy(sigma->0) =      -13.91793255
 
 d Force = 0.1198560E-01[ 0.836E-02, 0.156E-01]  d Energy = 0.1220059E-01-0.215E-03
 d Force =-0.1550944E+02[-0.156E+02,-0.154E+02]  d Ewald  =-0.1550947E+02 0.328E-04


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


    POTLOK:  cpu time      1.9597: real time      1.9717


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.928E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.2631
 eigenvalue spectrum of G is  9.2631


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


    WAVPRE:  cpu time      0.0060: real time      0.0609
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0309: real time      0.0314
    POTLOK:  cpu time      1.9577: real time      1.9700
    EDDIAG:  cpu time     67.3104: real time     67.9068
    CHARGE:  cpu time      0.1297: real time      0.1312
 writing wavefunctions
     LOOP+:  cpu time   1343.5934: real time   1356.0953


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


    POTLOK:  cpu time      0.7232: real time      0.7294
    SETDIJ:  cpu time      1.2462: real time      1.2519
    TRIAL :  cpu time     66.5479: real time     67.1551
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time     68.6533: real time     69.2743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4944164E-02  (-0.3969793E-02)
 number of electron      15.0000000 magnetization      -0.0123811
 augmentation part        0.0003085 magnetization      -0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -725.69234954
  -exchange      EXHF   =        33.48824537
  -V(xc)+E(xc)   XCENC  =       -83.48731552
  PAW double counting   =    100237.97253132  -100137.02359247
  entropy T*S    EENTRO =        -0.01463462
  eigenvalues    EBANDS =       -36.26655265
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91780201 eV

  energy without entropy =      -13.90316738  energy(sigma->0) =      -13.91292380
  exchange ACFDT corr.  =        -0.01742625  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7213: real time      0.7274
    SETDIJ:  cpu time      1.2467: real time      1.2521
    TRIAL :  cpu time     65.6529: real time     66.2463
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1298: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     67.7527: real time     68.3589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2817229E-02  (-0.2402197E-02)
 number of electron      15.0000000 magnetization      -0.0128307
 augmentation part        0.0003351 magnetization      -0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -726.76630004
  -exchange      EXHF   =        33.49361787
  -V(xc)+E(xc)   XCENC  =       -83.48545469
  PAW double counting   =    100259.82950247  -100158.88073564
  entropy T*S    EENTRO =        -0.01466973
  eigenvalues    EBANDS =       -35.20241882
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92061923 eV

  energy without entropy =      -13.90594950  energy(sigma->0) =      -13.91572932
  exchange ACFDT corr.  =        -0.01748205  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7278
    SETDIJ:  cpu time      1.2478: real time      1.2532
    TRIAL :  cpu time     66.0407: real time     66.6450
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     68.1422: real time     68.7595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1808723E-02  (-0.1586781E-02)
 number of electron      15.0000000 magnetization      -0.0133730
 augmentation part        0.0003682 magnetization      -0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -727.36686263
  -exchange      EXHF   =        33.49794057
  -V(xc)+E(xc)   XCENC  =       -83.48399093
  PAW double counting   =    100282.89046998  -100181.94172156
  entropy T*S    EENTRO =        -0.01467003
  eigenvalues    EBANDS =       -34.60939789
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92242796 eV

  energy without entropy =      -13.90775793  energy(sigma->0) =      -13.91753795
  exchange ACFDT corr.  =        -0.01750404  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7212: real time      0.7273
    SETDIJ:  cpu time      1.2475: real time      1.2530
    TRIAL :  cpu time     66.2231: real time     66.8274
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1311: real time      0.1325
    --------------------------------------------
      LOOP:  cpu time     68.3250: real time     68.9424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216084E-02  (-0.8805578E-03)
 number of electron      15.0000000 magnetization      -0.0139832
 augmentation part        0.0003990 magnetization      -0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -727.21035732
  -exchange      EXHF   =        33.49930307
  -V(xc)+E(xc)   XCENC  =       -83.48358807
  PAW double counting   =    100301.26868537  -100200.31992320
  entropy T*S    EENTRO =        -0.01466665
  eigenvalues    EBANDS =       -34.76889810
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92364404 eV

  energy without entropy =      -13.90897739  energy(sigma->0) =      -13.91875516
  exchange ACFDT corr.  =        -0.01748775  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7207: real time      0.7267
    SETDIJ:  cpu time      1.2472: real time      1.2525
    TRIAL :  cpu time     65.9471: real time     66.5351
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1306: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     68.0480: real time     68.6487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6385854E-03  (-0.4473024E-03)
 number of electron      15.0000000 magnetization      -0.0146486
 augmentation part        0.0004246 magnetization      -0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -726.89997134
  -exchange      EXHF   =        33.49919850
  -V(xc)+E(xc)   XCENC  =       -83.48368555
  PAW double counting   =    100318.63756864  -100217.68867567
  entropy T*S    EENTRO =        -0.01467246
  eigenvalues    EBANDS =       -35.07985480
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92428263 eV

  energy without entropy =      -13.90961017  energy(sigma->0) =      -13.91939181
  exchange ACFDT corr.  =        -0.01747437  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7211: real time      0.7271
    SETDIJ:  cpu time      1.2485: real time      1.2537
    TRIAL :  cpu time     66.1242: real time     66.7307
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     68.2265: real time     68.8457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3623338E-03  (-0.3211959E-03)
 number of electron      15.0000000 magnetization      -0.0153592
 augmentation part        0.0004455 magnetization      -0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -726.85875347
  -exchange      EXHF   =        33.49907902
  -V(xc)+E(xc)   XCENC  =       -83.48375176
  PAW double counting   =    100339.07564641  -100238.12671927
  entropy T*S    EENTRO =        -0.01468027
  eigenvalues    EBANDS =       -35.12127768
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92464496 eV

  energy without entropy =      -13.90996469  energy(sigma->0) =      -13.91975154
  exchange ACFDT corr.  =        -0.01748177  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7213: real time      0.7275
    SETDIJ:  cpu time      1.2475: real time      1.2527
    TRIAL :  cpu time     66.0031: real time     66.6084
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1307: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     68.1046: real time     68.7228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2422686E-03  (-0.1558387E-03)
 number of electron      15.0000000 magnetization      -0.0161092
 augmentation part        0.0004635 magnetization      -0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -726.98468626
  -exchange      EXHF   =        33.49909505
  -V(xc)+E(xc)   XCENC  =       -83.48374757
  PAW double counting   =    100360.49037197  -100259.54135102
  entropy T*S    EENTRO =        -0.01468218
  eigenvalues    EBANDS =       -34.99569337
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92488723 eV

  energy without entropy =      -13.91020505  energy(sigma->0) =      -13.91999317
  exchange ACFDT corr.  =        -0.01749695  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7211: real time      0.7273
    SETDIJ:  cpu time      1.2378: real time      1.2432
    TRIAL :  cpu time     65.9669: real time     66.5703
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     68.0581: real time     68.6746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1236916E-03  (-0.1082657E-03)
 number of electron      15.0000000 magnetization      -0.0168971
 augmentation part        0.0004793 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -727.03544715
  -exchange      EXHF   =        33.49894084
  -V(xc)+E(xc)   XCENC  =       -83.48380344
  PAW double counting   =    100380.58989820  -100279.64082637
  entropy T*S    EENTRO =        -0.01467701
  eigenvalues    EBANDS =       -34.94489506
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92501092 eV

  energy without entropy =      -13.91033392  energy(sigma->0) =      -13.92011859
  exchange ACFDT corr.  =        -0.01750345  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7273
    SETDIJ:  cpu time      1.2491: real time      1.2545
    TRIAL :  cpu time     66.0401: real time     66.6470
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     68.1428: real time     68.7625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8976959E-04  (-0.7002436E-04)
 number of electron      15.0000000 magnetization      -0.0177247
 augmentation part        0.0004931 magnetization      -0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -726.97252578
  -exchange      EXHF   =        33.49865445
  -V(xc)+E(xc)   XCENC  =       -83.48391516
  PAW double counting   =    100399.27301364  -100298.32395778
  entropy T*S    EENTRO =        -0.01466935
  eigenvalues    EBANDS =       -35.00749728
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92510069 eV

  energy without entropy =      -13.91043134  energy(sigma->0) =      -13.92021091
  exchange ACFDT corr.  =        -0.01749834  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7281
    SETDIJ:  cpu time      1.2459: real time      1.2513
    TRIAL :  cpu time     66.0974: real time     66.6979
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1298: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     68.1972: real time     68.8108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5747759E-04  (-0.4258424E-04)
 number of electron      15.0000000 magnetization      -0.0185949
 augmentation part        0.0005053 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -726.91055369
  -exchange      EXHF   =        33.49851410
  -V(xc)+E(xc)   XCENC  =       -83.48397878
  PAW double counting   =    100418.03575950  -100317.08675091
  entropy T*S    EENTRO =        -0.01466397
  eigenvalues    EBANDS =       -35.06928326
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92515817 eV

  energy without entropy =      -13.91049420  energy(sigma->0) =      -13.92027018
  exchange ACFDT corr.  =        -0.01748928  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7211: real time      0.7273
    SETDIJ:  cpu time      1.2455: real time      1.2510
    TRIAL :  cpu time     65.9932: real time     66.5957
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     68.0924: real time     68.7079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3629133E-04  (-0.2847570E-04)
 number of electron      15.0000000 magnetization      -0.0195097
 augmentation part        0.0005161 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -726.91654920
  -exchange      EXHF   =        33.49861950
  -V(xc)+E(xc)   XCENC  =       -83.48395089
  PAW double counting   =    100437.68589445  -100336.73688267
  entropy T*S    EENTRO =        -0.01466037
  eigenvalues    EBANDS =       -35.06346591
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92519446 eV

  energy without entropy =      -13.91053409  energy(sigma->0) =      -13.92030767
  exchange ACFDT corr.  =        -0.01748300  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7212: real time      0.7273
    SETDIJ:  cpu time      1.2478: real time      1.2532
    TRIAL :  cpu time     66.2103: real time     66.8141
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     68.3117: real time     68.9284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2397718E-04  (-0.1696308E-04)
 number of electron      15.0000000 magnetization      -0.0204697
 augmentation part        0.0005254 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -726.95658701
  -exchange      EXHF   =        33.49881239
  -V(xc)+E(xc)   XCENC  =       -83.48388736
  PAW double counting   =    100457.26546271  -100356.31648567
  entropy T*S    EENTRO =        -0.01465529
  eigenvalues    EBANDS =       -35.02367737
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92521844 eV

  energy without entropy =      -13.91056314  energy(sigma->0) =      -13.92033334
  exchange ACFDT corr.  =        -0.01747904  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7213: real time      0.7273
    SETDIJ:  cpu time      1.2467: real time      1.2521
    TRIAL :  cpu time     66.1028: real time     66.7053
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     68.2034: real time     68.8187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1465651E-04  (-0.1178738E-04)
 number of electron      15.0000000 magnetization      -0.0214767
 augmentation part        0.0005328 magnetization      -0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -726.97649343
  -exchange      EXHF   =        33.49891589
  -V(xc)+E(xc)   XCENC  =       -83.48385438
  PAW double counting   =    100474.78988830  -100373.84095041
  entropy T*S    EENTRO =        -0.01464786
  eigenvalues    EBANDS =       -35.00388801
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92523309 eV

  energy without entropy =      -13.91058524  energy(sigma->0) =      -13.92035047
  exchange ACFDT corr.  =        -0.01747369  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7213: real time      0.7275
    SETDIJ:  cpu time      1.2454: real time      1.2508
    TRIAL :  cpu time     66.2434: real time     66.8509
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     68.3427: real time     68.9633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1047742E-04  (-0.8497623E-05)
 number of electron      15.0000000 magnetization      -0.0225327
 augmentation part        0.0005384 magnetization      -0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -726.96667316
  -exchange      EXHF   =        33.49890559
  -V(xc)+E(xc)   XCENC  =       -83.48386214
  PAW double counting   =    100489.09690185  -100388.14796809
  entropy T*S    EENTRO =        -0.01463935
  eigenvalues    EBANDS =       -35.01370400
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92524357 eV

  energy without entropy =      -13.91060422  energy(sigma->0) =      -13.92036379
  exchange ACFDT corr.  =        -0.01746594  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7276
    SETDIJ:  cpu time      1.2465: real time      1.2518
    TRIAL :  cpu time     66.1450: real time     66.7505
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     67.1841: real time     67.7894
    CHARGE:  cpu time      0.1299: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time    135.4293: real time    136.6530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7692201E-05  (-0.6687558E-05)
 number of electron      15.0000000 magnetization      -0.0236401
 augmentation part        0.0005423 magnetization      -0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       428.52441999
  -Hartree energ DENC   =      -726.95154074
  -exchange      EXHF   =        33.49885769
  -V(xc)+E(xc)   XCENC  =       -83.48388084
  PAW double counting   =    100500.59067399  -100399.64173558
  entropy T*S    EENTRO =        -0.01463040
  eigenvalues    EBANDS =       -35.02879767
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92525126 eV

  energy without entropy =      -13.91062087  energy(sigma->0) =      -13.92037446
  exchange ACFDT corr.  =        -0.01745713  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0356


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7834       2 -69.6897       3 -69.7970       4 -69.6874       5 -69.7712
 
 
 
 E-fermi :   3.2963     XC(G=0):  -5.0935     alpha+bet : -8.9779

 Fermi energy:         3.2963376166

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9273      1.00000
      2      -9.9953      1.00000
      3      -8.5893      1.00000
      4      -6.6488      1.00000
      5      -4.1601      1.00000
      6      -1.4682      1.00000
      7       1.8637      1.00000
      8       4.7764     -0.00000
      9       5.3683     -0.00000
     10       7.9278     -0.00000
     11       8.0584     -0.00000
     12      11.9164      0.00000
     13      12.2445      0.00000
     14      16.0205      0.00000
     15      16.1675      0.00000
     16      16.3401      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3166      1.00000
      2      -9.3832      1.00000
      3      -7.9737      1.00000
      4      -6.0270      1.00000
      5      -3.5240      1.00000
      6      -0.8499      1.00000
      7       2.4855      1.00000
      8       5.3055     -0.00000
      9       5.8791     -0.00000
     10       8.3955     -0.00000
     11       8.5188     -0.00000
     12      10.5876      0.00000
     13      11.1615      0.00000
     14      12.3095      0.00000
     15      12.4141      0.00000
     16      12.8835      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3166      1.00000
      2      -9.3832      1.00000
      3      -7.9737      1.00000
      4      -6.0270      1.00000
      5      -3.5240      1.00000
      6      -0.8499      1.00000
      7       2.4855      1.00000
      8       5.3055     -0.00000
      9       5.8791     -0.00000
     10       8.3955     -0.00000
     11       8.5188     -0.00000
     12      10.5876      0.00000
     13      11.1615      0.00000
     14      12.3109      0.00000
     15      12.4144      0.00000
     16      12.8857      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3166      1.00000
      2      -9.3832      1.00000
      3      -7.9737      1.00000
      4      -6.0270      1.00000
      5      -3.5240      1.00000
      6      -0.8499      1.00000
      7       2.4855      1.00000
      8       5.3055     -0.00000
      9       5.8791     -0.00000
     10       8.3955     -0.00000
     11       8.5188     -0.00000
     12      10.5876      0.00000
     13      11.1615      0.00000
     14      12.3095      0.00000
     15      12.4142      0.00000
     16      12.8836      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4831      1.00000
      2      -7.5453      1.00000
      3      -6.1256      1.00000
      4      -4.1645      1.00000
      5      -1.6411      1.00000
      6       0.9548      1.00000
      7       3.8073     -0.00092
      8       4.6894     -0.00000
      9       5.4595     -0.00000
     10       6.5779     -0.00000
     11       7.0949     -0.00000
     12       7.4562     -0.00000
     13       8.3950     -0.00000
     14       9.8971      0.00000
     15      10.1417      0.00000
     16      10.5270      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4832      1.00000
      2      -7.5453      1.00000
      3      -6.1256      1.00000
      4      -4.1645      1.00000
      5      -1.6412      1.00000
      6       0.9547      1.00000
      7       3.8073     -0.00092
      8       4.6893     -0.00000
      9       5.4594     -0.00000
     10       6.5779     -0.00000
     11       7.0949     -0.00000
     12       7.4562     -0.00000
     13       8.3950     -0.00000
     14       9.8974      0.00000
     15      10.1416      0.00000
     16      10.5278      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4831      1.00000
      2      -7.5453      1.00000
      3      -6.1256      1.00000
      4      -4.1645      1.00000
      5      -1.6411      1.00000
      6       0.9548      1.00000
      7       3.8073     -0.00092
      8       4.6894     -0.00000
      9       5.4595     -0.00000
     10       6.5779     -0.00000
     11       7.0949     -0.00000
     12       7.4562     -0.00000
     13       8.3950     -0.00000
     14       9.8971      0.00000
     15      10.1416      0.00000
     16      10.5269      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4166      1.00000
      2      -4.4735      1.00000
      3      -3.0503      1.00000
      4      -1.1905      1.00000
      5      -1.1001      1.00000
      6      -0.2275      1.00000
      7       1.1055      1.00000
      8       1.9921      1.00000
      9       3.3812      0.17916
     10       4.1090     -0.00000
     11       5.7328     -0.00000
     12       7.1207     -0.00000
     13       7.9969     -0.00000
     14       9.5150      0.00000
     15       9.9545      0.00000
     16      10.5161      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4167      1.00000
      2      -4.4735      1.00000
      3      -3.0504      1.00000
      4      -1.1905      1.00000
      5      -1.1001      1.00000
      6      -0.2275      1.00000
      7       1.1055      1.00000
      8       1.9920      1.00000
      9       3.3811      0.17942
     10       4.1089     -0.00000
     11       5.7328     -0.00000
     12       7.1207     -0.00000
     13       7.9969     -0.00000
     14       9.5148      0.00000
     15       9.9544      0.00000
     16      10.4964      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4166      1.00000
      2      -4.4735      1.00000
      3      -3.0504      1.00000
      4      -1.1905      1.00000
      5      -1.1001      1.00000
      6      -0.2275      1.00000
      7       1.1055      1.00000
      8       1.9921      1.00000
      9       3.3811      0.17916
     10       4.1090     -0.00000
     11       5.7328     -0.00000
     12       7.1207     -0.00000
     13       7.9969     -0.00000
     14       9.5147      0.00000
     15       9.9546      0.00000
     16      10.4744      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0949      1.00000
      2      -8.1587      1.00000
      3      -6.7424      1.00000
      4      -4.7855      1.00000
      5      -2.2629      1.00000
      6       0.3686      1.00000
      7       3.6286     -0.02048
      8       6.1867     -0.00000
      9       6.8289     -0.00000
     10       7.8036     -0.00000
     11       7.9223     -0.00000
     12       8.4977     -0.00000
     13       8.6766     -0.00000
     14       9.5415      0.00000
     15       9.7209      0.00000
     16       9.7815      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0949      1.00000
      2      -8.1587      1.00000
      3      -6.7424      1.00000
      4      -4.7855      1.00000
      5      -2.2629      1.00000
      6       0.3686      1.00000
      7       3.6286     -0.02048
      8       6.1867     -0.00000
      9       6.8289     -0.00000
     10       7.8036     -0.00000
     11       7.9223     -0.00000
     12       8.4977     -0.00000
     13       8.6766     -0.00000
     14       9.5352      0.00000
     15       9.7097      0.00000
     16       9.7718      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0948      1.00000
      2      -8.1587      1.00000
      3      -6.7424      1.00000
      4      -4.7855      1.00000
      5      -2.2629      1.00000
      6       0.3687      1.00000
      7       3.6287     -0.02048
      8       6.1867     -0.00000
      9       6.8288     -0.00000
     10       7.8036     -0.00000
     11       7.9223     -0.00000
     12       8.4977     -0.00000
     13       8.6766     -0.00000
     14       9.5369      0.00000
     15       9.7137      0.00000
     16       9.7839      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6471      1.00000
      2      -5.7060      1.00000
      3      -4.2796      1.00000
      4      -2.3195      1.00000
      5       0.1393      1.00000
      6       1.7878      1.00000
      7       2.5715      1.00000
      8       3.3206      0.41027
      9       4.3816     -0.00000
     10       5.5616     -0.00000
     11       6.0918     -0.00000
     12       6.4027     -0.00000
     13       7.0921     -0.00000
     14       8.1737     -0.00000
     15       8.5727     -0.00000
     16       8.9820      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6471      1.00000
      2      -5.7060      1.00000
      3      -4.2797      1.00000
      4      -2.3195      1.00000
      5       0.1393      1.00000
      6       1.7878      1.00000
      7       2.5715      1.00000
      8       3.3204      0.41132
      9       4.3815     -0.00000
     10       5.5616     -0.00000
     11       6.0918     -0.00000
     12       6.4028     -0.00000
     13       7.0921     -0.00000
     14       8.1696     -0.00000
     15       8.5935     -0.00000
     16       8.9850      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6471      1.00000
      2      -5.7060      1.00000
      3      -4.2796      1.00000
      4      -2.3195      1.00000
      5       0.1393      1.00000
      6       1.7878      1.00000
      7       2.5715      1.00000
      8       3.3206      0.41033
      9       4.3816     -0.00000
     10       5.5616     -0.00000
     11       6.0918     -0.00000
     12       6.4028     -0.00000
     13       7.0921     -0.00000
     14       8.1747     -0.00000
     15       8.6589     -0.00000
     16       8.9860      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6471      1.00000
      2      -5.7060      1.00000
      3      -4.2796      1.00000
      4      -2.3195      1.00000
      5       0.1393      1.00000
      6       1.7878      1.00000
      7       2.5715      1.00000
      8       3.3206      0.41028
      9       4.3816     -0.00000
     10       5.5616     -0.00000
     11       6.0918     -0.00000
     12       6.4028     -0.00000
     13       7.0921     -0.00000
     14       8.1674     -0.00000
     15       8.5764     -0.00000
     16       8.9837      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6471      1.00000
      2      -5.7060      1.00000
      3      -4.2796      1.00000
      4      -2.3195      1.00000
      5       0.1393      1.00000
      6       1.7878      1.00000
      7       2.5715      1.00000
      8       3.3206      0.41033
      9       4.3816     -0.00000
     10       5.5616     -0.00000
     11       6.0918     -0.00000
     12       6.4027     -0.00000
     13       7.0921     -0.00000
     14       8.1828     -0.00000
     15       8.5858     -0.00000
     16       8.9950      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6471      1.00000
      2      -5.7060      1.00000
      3      -4.2797      1.00000
      4      -2.3195      1.00000
      5       0.1393      1.00000
      6       1.7878      1.00000
      7       2.5715      1.00000
      8       3.3204      0.41132
      9       4.3815     -0.00000
     10       5.5616     -0.00000
     11       6.0918     -0.00000
     12       6.4028     -0.00000
     13       7.0921     -0.00000
     14       8.1748     -0.00000
     15       8.5896     -0.00000
     16       8.9828      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9841      1.00000
      2      -2.9418      1.00000
      3      -2.0503      1.00000
      4      -2.0198      1.00000
      5      -0.8720      1.00000
      6      -0.4477      1.00000
      7       1.1364      1.00000
      8       1.9296      1.00000
      9       3.8617     -0.00025
     10       4.0266     -0.00000
     11       5.2836     -0.00000
     12       6.2037     -0.00000
     13       6.4282     -0.00000
     14       6.9123     -0.00000
     15       7.8586     -0.00000
     16       9.0979      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9842      1.00000
      2      -2.9419      1.00000
      3      -2.0503      1.00000
      4      -2.0199      1.00000
      5      -0.8719      1.00000
      6      -0.4477      1.00000
      7       1.1364      1.00000
      8       1.9295      1.00000
      9       3.8617     -0.00025
     10       4.0266     -0.00000
     11       5.2835     -0.00000
     12       6.2036     -0.00000
     13       6.4281     -0.00000
     14       6.9124     -0.00000
     15       7.8587     -0.00000
     16       9.1198      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9841      1.00000
      2      -2.9418      1.00000
      3      -2.0503      1.00000
      4      -2.0198      1.00000
      5      -0.8719      1.00000
      6      -0.4477      1.00000
      7       1.1364      1.00000
      8       1.9296      1.00000
      9       3.8617     -0.00025
     10       4.0266     -0.00000
     11       5.2836     -0.00000
     12       6.2037     -0.00000
     13       6.4282     -0.00000
     14       6.9123     -0.00000
     15       7.8589     -0.00000
     16       9.2737      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5800      1.00000
      2      -2.6470      1.00000
      3      -1.2470      1.00000
      4       0.5161      1.00000
      5       0.6775      1.00000
      6       0.7000      1.00000
      7       1.4219      1.00000
      8       1.6336      1.00000
      9       2.7751      1.00069
     10       2.8911      1.00721
     11       4.2183     -0.00000
     12       4.9562     -0.00000
     13       5.6294     -0.00000
     14       5.8985     -0.00000
     15       7.5692     -0.00000
     16       7.5920     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5800      1.00000
      2      -2.6470      1.00000
      3      -1.2470      1.00000
      4       0.5161      1.00000
      5       0.6775      1.00000
      6       0.7000      1.00000
      7       1.4219      1.00000
      8       1.6336      1.00000
      9       2.7751      1.00069
     10       2.8911      1.00721
     11       4.2183     -0.00000
     12       4.9562     -0.00000
     13       5.6294     -0.00000
     14       5.8985     -0.00000
     15       7.5699     -0.00000
     16       7.5919     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5800      1.00000
      2      -2.6470      1.00000
      3      -1.2470      1.00000
      4       0.5161      1.00000
      5       0.6775      1.00000
      6       0.7000      1.00000
      7       1.4220      1.00000
      8       1.6335      1.00000
      9       2.7751      1.00069
     10       2.8911      1.00722
     11       4.2184     -0.00000
     12       4.9563     -0.00000
     13       5.6293     -0.00000
     14       5.8985     -0.00000
     15       7.5692     -0.00000
     16       7.5919     -0.00000
 Fermi energy:         3.2963376166

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9354      1.00000
      2     -10.0068      1.00000
      3      -8.5977      1.00000
      4      -6.6590      1.00000
      5      -4.1689      1.00000
      6      -1.4831      1.00000
      7       1.8565      1.00000
      8       4.7707     -0.00000
      9       5.3664     -0.00000
     10       7.9247     -0.00000
     11       8.0541     -0.00000
     12      11.9121      0.00000
     13      12.2411      0.00000
     14      16.0119      0.00000
     15      16.1651      0.00000
     16      16.3549      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3248      1.00000
      2      -9.3950      1.00000
      3      -7.9823      1.00000
      4      -6.0376      1.00000
      5      -3.5332      1.00000
      6      -0.8655      1.00000
      7       2.4780      1.00000
      8       5.2995     -0.00000
      9       5.8772     -0.00000
     10       8.3921     -0.00000
     11       8.5148     -0.00000
     12      10.5807      0.00000
     13      11.1511      0.00000
     14      12.3033      0.00000
     15      12.4096      0.00000
     16      12.8817      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3248      1.00000
      2      -9.3950      1.00000
      3      -7.9823      1.00000
      4      -6.0376      1.00000
      5      -3.5332      1.00000
      6      -0.8655      1.00000
      7       2.4780      1.00000
      8       5.2995     -0.00000
      9       5.8772     -0.00000
     10       8.3921     -0.00000
     11       8.5148     -0.00000
     12      10.5808      0.00000
     13      11.1512      0.00000
     14      12.3046      0.00000
     15      12.4095      0.00000
     16      12.8828      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3248      1.00000
      2      -9.3950      1.00000
      3      -7.9823      1.00000
      4      -6.0376      1.00000
      5      -3.5332      1.00000
      6      -0.8655      1.00000
      7       2.4780      1.00000
      8       5.2995     -0.00000
      9       5.8772     -0.00000
     10       8.3921     -0.00000
     11       8.5148     -0.00000
     12      10.5807      0.00000
     13      11.1511      0.00000
     14      12.3035      0.00000
     15      12.4093      0.00000
     16      12.8807      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4916      1.00000
      2      -7.5578      1.00000
      3      -6.1347      1.00000
      4      -4.1758      1.00000
      5      -1.6506      1.00000
      6       0.9389      1.00000
      7       3.8001     -0.00104
      8       4.6760     -0.00000
      9       5.4452     -0.00000
     10       6.5698     -0.00000
     11       7.0878     -0.00000
     12       7.4533     -0.00000
     13       8.3848     -0.00000
     14       9.8937      0.00000
     15      10.1354      0.00000
     16      10.5216      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4916      1.00000
      2      -7.5578      1.00000
      3      -6.1347      1.00000
      4      -4.1758      1.00000
      5      -1.6506      1.00000
      6       0.9389      1.00000
      7       3.8001     -0.00104
      8       4.6761     -0.00000
      9       5.4453     -0.00000
     10       6.5699     -0.00000
     11       7.0878     -0.00000
     12       7.4533     -0.00000
     13       8.3849     -0.00000
     14       9.8935      0.00000
     15      10.1355      0.00000
     16      10.5215      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4916      1.00000
      2      -7.5578      1.00000
      3      -6.1347      1.00000
      4      -4.1758      1.00000
      5      -1.6506      1.00000
      6       0.9389      1.00000
      7       3.8001     -0.00104
      8       4.6760     -0.00000
      9       5.4452     -0.00000
     10       6.5699     -0.00000
     11       7.0878     -0.00000
     12       7.4533     -0.00000
     13       8.3848     -0.00000
     14       9.8935      0.00000
     15      10.1354      0.00000
     16      10.5215      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4258      1.00000
      2      -4.4875      1.00000
      3      -3.0599      1.00000
      4      -1.2016      1.00000
      5      -1.1100      1.00000
      6      -0.2415      1.00000
      7       1.0977      1.00000
      8       1.9765      1.00000
      9       3.3672      0.21420
     10       4.0914     -0.00000
     11       5.7232     -0.00000
     12       7.1128     -0.00000
     13       7.9843     -0.00000
     14       9.5093      0.00000
     15       9.9527      0.00000
     16      10.3347      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4258      1.00000
      2      -4.4875      1.00000
      3      -3.0599      1.00000
      4      -1.2016      1.00000
      5      -1.1099      1.00000
      6      -0.2414      1.00000
      7       1.0977      1.00000
      8       1.9767      1.00000
      9       3.3673      0.21391
     10       4.0915     -0.00000
     11       5.7232     -0.00000
     12       7.1128     -0.00000
     13       7.9844     -0.00000
     14       9.5095      0.00000
     15       9.9522      0.00000
     16      10.4335      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4258      1.00000
      2      -4.4875      1.00000
      3      -3.0599      1.00000
      4      -1.2016      1.00000
      5      -1.1100      1.00000
      6      -0.2414      1.00000
      7       1.0977      1.00000
      8       1.9766      1.00000
      9       3.3672      0.21417
     10       4.0915     -0.00000
     11       5.7232     -0.00000
     12       7.1128     -0.00000
     13       7.9843     -0.00000
     14       9.5094      0.00000
     15       9.9522      0.00000
     16      10.4577      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1032      1.00000
      2      -8.1709      1.00000
      3      -6.7513      1.00000
      4      -4.7965      1.00000
      5      -2.2724      1.00000
      6       0.3521      1.00000
      7       3.6207     -0.02186
      8       6.1794     -0.00000
      9       6.8272     -0.00000
     10       7.7966     -0.00000
     11       7.9157     -0.00000
     12       8.4846     -0.00000
     13       8.6638     -0.00000
     14       9.5281      0.00000
     15       9.7003      0.00000
     16       9.7739      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1032      1.00000
      2      -8.1709      1.00000
      3      -6.7513      1.00000
      4      -4.7965      1.00000
      5      -2.2724      1.00000
      6       0.3521      1.00000
      7       3.6207     -0.02186
      8       6.1794     -0.00000
      9       6.8272     -0.00000
     10       7.7966     -0.00000
     11       7.9157     -0.00000
     12       8.4846     -0.00000
     13       8.6638     -0.00000
     14       9.5376      0.00000
     15       9.7219      0.00000
     16       9.7696      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1032      1.00000
      2      -8.1709      1.00000
      3      -6.7514      1.00000
      4      -4.7965      1.00000
      5      -2.2724      1.00000
      6       0.3521      1.00000
      7       3.6207     -0.02186
      8       6.1793     -0.00000
      9       6.8272     -0.00000
     10       7.7966     -0.00000
     11       7.9157     -0.00000
     12       8.4846     -0.00000
     13       8.6638     -0.00000
     14       9.5575      0.00000
     15       9.7409      0.00000
     16       9.7853      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6559      1.00000
      2      -5.7191      1.00000
      3      -4.2889      1.00000
      4      -2.3309      1.00000
      5       0.1307      1.00000
      6       1.7800      1.00000
      7       2.5608      1.00000
      8       3.2955      0.49148
      9       4.3716     -0.00000
     10       5.5539     -0.00000
     11       6.0805     -0.00000
     12       6.3916     -0.00000
     13       7.0813     -0.00000
     14       8.1638     -0.00000
     15       8.5840     -0.00000
     16       8.9796      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6559      1.00000
      2      -5.7191      1.00000
      3      -4.2889      1.00000
      4      -2.3309      1.00000
      5       0.1307      1.00000
      6       1.7800      1.00000
      7       2.5608      1.00000
      8       3.2958      0.49024
      9       4.3717     -0.00000
     10       5.5539     -0.00000
     11       6.0806     -0.00000
     12       6.3915     -0.00000
     13       7.0812     -0.00000
     14       8.1673     -0.00000
     15       8.6404     -0.00000
     16       8.9795      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6559      1.00000
      2      -5.7191      1.00000
      3      -4.2889      1.00000
      4      -2.3309      1.00000
      5       0.1307      1.00000
      6       1.7800      1.00000
      7       2.5608      1.00000
      8       3.2955      0.49122
      9       4.3716     -0.00000
     10       5.5539     -0.00000
     11       6.0805     -0.00000
     12       6.3915     -0.00000
     13       7.0812     -0.00000
     14       8.1598     -0.00000
     15       8.6131     -0.00000
     16       8.9812      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6559      1.00000
      2      -5.7191      1.00000
      3      -4.2889      1.00000
      4      -2.3309      1.00000
      5       0.1307      1.00000
      6       1.7800      1.00000
      7       2.5608      1.00000
      8       3.2955      0.49148
      9       4.3716     -0.00000
     10       5.5539     -0.00000
     11       6.0805     -0.00000
     12       6.3915     -0.00000
     13       7.0812     -0.00000
     14       8.1652     -0.00000
     15       8.6529     -0.00000
     16       8.9819      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6559      1.00000
      2      -5.7191      1.00000
      3      -4.2889      1.00000
      4      -2.3309      1.00000
      5       0.1307      1.00000
      6       1.7800      1.00000
      7       2.5608      1.00000
      8       3.2955      0.49120
      9       4.3716     -0.00000
     10       5.5539     -0.00000
     11       6.0805     -0.00000
     12       6.3916     -0.00000
     13       7.0812     -0.00000
     14       8.1608     -0.00000
     15       8.5830     -0.00000
     16       8.9809      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6559      1.00000
      2      -5.7191      1.00000
      3      -4.2889      1.00000
      4      -2.3309      1.00000
      5       0.1307      1.00000
      6       1.7800      1.00000
      7       2.5608      1.00000
      8       3.2958      0.49023
      9       4.3717     -0.00000
     10       5.5539     -0.00000
     11       6.0806     -0.00000
     12       6.3915     -0.00000
     13       7.0814     -0.00000
     14       8.1649     -0.00000
     15       8.5834     -0.00000
     16       8.9802      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9936      1.00000
      2      -2.9509      1.00000
      3      -2.0640      1.00000
      4      -2.0353      1.00000
      5      -0.8809      1.00000
      6      -0.4572      1.00000
      7       1.1286      1.00000
      8       1.9125      1.00000
      9       3.8520     -0.00030
     10       4.0174     -0.00000
     11       5.2756     -0.00000
     12       6.1929     -0.00000
     13       6.4121     -0.00000
     14       6.8949     -0.00000
     15       7.8510     -0.00000
     16       9.0906      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9936      1.00000
      2      -2.9509      1.00000
      3      -2.0640      1.00000
      4      -2.0352      1.00000
      5      -0.8810      1.00000
      6      -0.4572      1.00000
      7       1.1286      1.00000
      8       1.9127      1.00000
      9       3.8521     -0.00030
     10       4.0174     -0.00000
     11       5.2757     -0.00000
     12       6.1929     -0.00000
     13       6.4122     -0.00000
     14       6.8948     -0.00000
     15       7.8510     -0.00000
     16       9.0898      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9936      1.00000
      2      -2.9509      1.00000
      3      -2.0640      1.00000
      4      -2.0352      1.00000
      5      -0.8809      1.00000
      6      -0.4572      1.00000
      7       1.1286      1.00000
      8       1.9125      1.00000
      9       3.8520     -0.00030
     10       4.0174     -0.00000
     11       5.2757     -0.00000
     12       6.1929     -0.00000
     13       6.4121     -0.00000
     14       6.8949     -0.00000
     15       7.8510     -0.00000
     16       9.0949      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5889      1.00000
      2      -2.6607      1.00000
      3      -1.2561      1.00000
      4       0.5056      1.00000
      5       0.6694      1.00000
      6       0.6913      1.00000
      7       1.4113      1.00000
      8       1.6205      1.00000
      9       2.7673      1.00060
     10       2.8820      1.00642
     11       4.2044     -0.00000
     12       4.9461     -0.00000
     13       5.6164     -0.00000
     14       5.8818     -0.00000
     15       7.5596     -0.00000
     16       7.5832     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5889      1.00000
      2      -2.6607      1.00000
      3      -1.2561      1.00000
      4       0.5056      1.00000
      5       0.6694      1.00000
      6       0.6913      1.00000
      7       1.4113      1.00000
      8       1.6205      1.00000
      9       2.7673      1.00060
     10       2.8820      1.00642
     11       4.2044     -0.00000
     12       4.9461     -0.00000
     13       5.6164     -0.00000
     14       5.8819     -0.00000
     15       7.5597     -0.00000
     16       7.5833     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5889      1.00000
      2      -2.6607      1.00000
      3      -1.2562      1.00000
      4       0.5056      1.00000
      5       0.6694      1.00000
      6       0.6913      1.00000
      7       1.4113      1.00000
      8       1.6205      1.00000
      9       2.7673      1.00060
     10       2.8820      1.00641
     11       4.2043     -0.00000
     12       4.9460     -0.00000
     13       5.6165     -0.00000
     14       5.8818     -0.00000
     15       7.5597     -0.00000
     16       7.5832     -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  23.487  -0.000  -0.005  -0.000  -0.000  -0.015  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005   0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.009  -0.015  -0.000   5.469   0.000  -0.000  15.765   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.763  23.487   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.009  -0.015  -0.000   5.469  -0.000  -0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
115.593 -61.743  -0.000   0.079   0.000   0.000  -0.050  -0.000
-61.743  32.980   0.000  -0.050  -0.000  -0.000   0.028   0.000
 -0.000   0.000   2.135   0.000  -0.000  -0.331   0.000   0.000
  0.079  -0.050   0.000   1.647   0.000  -0.000  -0.253  -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
 -0.050   0.028   0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.331  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.184   0.097  -0.000   0.028   0.000   0.000  -0.004  -0.000
  0.097  -0.051   0.000  -0.015  -0.000  -0.000   0.002   0.000
 -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000
  0.028  -0.015   0.000  -0.003   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.002   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.8641: real time     45.2199
    FORNL :  cpu time      0.3928: real time      0.3985
    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
 -----------------------------------------------------------------------------------------------
   -.299E-05 -.125E-04 0.185E+03   0.433E-13 0.277E-13 -.184E+03   0.202E-05 0.136E-04 -.150E+01
   0.157E-04 -.116E-04 0.926E+02   -.677E-15 -.155E-14 -.931E+02   -.140E-04 0.116E-04 0.550E+00
   0.933E-06 0.717E-05 0.119E+01   -.149E-12 -.868E-13 -.114E+01   -.695E-06 -.911E-05 -.145E+00
   -.203E-04 0.197E-04 -.918E+02   0.149E-12 0.985E-13 0.924E+02   0.121E-04 -.147E-04 -.676E+00
   0.120E-04 -.125E-04 -.187E+03   -.524E-13 -.348E-13 0.186E+03   -.147E-04 0.123E-04 0.178E+01
 -----------------------------------------------------------------------------------------------
   0.587E-05 -.103E-04 -.675E-02   -.971E-14 0.313E-14 0.000E+00   -.154E-04 0.138E-04 0.152E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000000      0.191877
      0.00000      0.00000      2.33311         0.000004     -0.000001      0.016230
      1.42873      0.82488      4.65564         0.000001     -0.000003     -0.086480
      2.85746      1.64976      6.95148        -0.000006      0.000005     -0.072940
      0.00000      0.00000      9.23703        -0.000000     -0.000001     -0.048687
 -----------------------------------------------------------------------------------
    total drift:                               -0.000010      0.000004      0.009147


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.92525126 eV

  energy  without entropy=      -13.91062087  energy(sigma->0) =      -13.92037446
 
 d Force = 0.2410870E-02[ 0.213E-02, 0.269E-02]  d Energy = 0.2496613E-02-0.857E-04
 d Force =-0.4208188E+01[-0.421E+01,-0.420E+01]  d Ewald  =-0.4208189E+01 0.308E-06


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


    POTLOK:  cpu time      1.9603: real time      1.9717


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.732E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.1302
 eigenvalue spectrum of G is 12.1302


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


    WAVPRE:  cpu time      0.0060: real time      0.0489
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0308: real time      0.0310
    POTLOK:  cpu time      1.9587: real time      1.9708
    EDDIAG:  cpu time     67.4543: real time     68.0599
    CHARGE:  cpu time      0.1296: real time      0.1310
 writing wavefunctions
     LOOP+:  cpu time   1209.1037: real time   1220.2839


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


    POTLOK:  cpu time      0.7217: real time      0.7277
    SETDIJ:  cpu time      1.2456: real time      1.2511
    TRIAL :  cpu time     66.0408: real time     66.6488
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     68.1442: real time     68.7658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1763083E-01  (-0.9978559E-02)
 number of electron      15.0000000 magnetization      -0.0317115
 augmentation part        0.0002856 magnetization      -0.0000136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -732.03061360
  -exchange      EXHF   =        33.51920744
  -V(xc)+E(xc)   XCENC  =       -83.47740535
  PAW double counting   =    100147.02252264  -100046.07575730
  entropy T*S    EENTRO =        -0.01496818
  eigenvalues    EBANDS =       -37.00052582
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.90761274 eV

  energy without entropy =      -13.89264456  energy(sigma->0) =      -13.90262335
  exchange ACFDT corr.  =        -0.01748283  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7212: real time      0.7276
    SETDIJ:  cpu time      1.2479: real time      1.2533
    TRIAL :  cpu time     66.1222: real time     66.7337
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1310: real time      0.1324
    --------------------------------------------
      LOOP:  cpu time     68.2246: real time     68.8493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7446130E-02  (-0.7137539E-02)
 number of electron      15.0000000 magnetization      -0.0328697
 augmentation part        0.0003403 magnetization      -0.0000127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.48934584
  -exchange      EXHF   =        33.52701722
  -V(xc)+E(xc)   XCENC  =       -83.47475451
  PAW double counting   =    100152.48788785  -100051.54133633
  entropy T*S    EENTRO =        -0.01501504
  eigenvalues    EBANDS =       -35.55940170
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91505887 eV

  energy without entropy =      -13.90004382  energy(sigma->0) =      -13.91005385
  exchange ACFDT corr.  =        -0.01756079  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7276
    SETDIJ:  cpu time      1.2456: real time      1.2511
    TRIAL :  cpu time     66.0792: real time     66.6844
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     68.1785: real time     68.7967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5605961E-02  (-0.4695703E-02)
 number of electron      15.0000000 magnetization      -0.0342550
 augmentation part        0.0004054 magnetization      -0.0000120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -734.32197264
  -exchange      EXHF   =        33.53355042
  -V(xc)+E(xc)   XCENC  =       -83.47259542
  PAW double counting   =    100159.57404710  -100058.62748525
  entropy T*S    EENTRO =        -0.01501488
  eigenvalues    EBANDS =       -34.74103664
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92066483 eV

  energy without entropy =      -13.90564995  energy(sigma->0) =      -13.91565987
  exchange ACFDT corr.  =        -0.01759000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7277
    SETDIJ:  cpu time      1.2450: real time      1.2504
    TRIAL :  cpu time     66.0091: real time     66.6152
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1309: real time      0.1323
    --------------------------------------------
      LOOP:  cpu time     68.1087: real time     68.7278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3643534E-02  (-0.2628040E-02)
 number of electron      15.0000000 magnetization      -0.0358121
 augmentation part        0.0004665 magnetization      -0.0000113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -734.13159538
  -exchange      EXHF   =        33.53592787
  -V(xc)+E(xc)   XCENC  =       -83.47190630
  PAW double counting   =    100171.07415564  -100070.12752180
  entropy T*S    EENTRO =        -0.01500842
  eigenvalues    EBANDS =       -34.93819615
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92430836 eV

  energy without entropy =      -13.90929995  energy(sigma->0) =      -13.91930556
  exchange ACFDT corr.  =        -0.01756717  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7275
    SETDIJ:  cpu time      1.2474: real time      1.2528
    TRIAL :  cpu time     66.2294: real time     66.8340
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1299: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     68.3301: real time     68.9476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1970857E-02  (-0.1349628E-02)
 number of electron      15.0000000 magnetization      -0.0375111
 augmentation part        0.0005192 magnetization      -0.0000104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.71740092
  -exchange      EXHF   =        33.53603083
  -V(xc)+E(xc)   XCENC  =       -83.47198225
  PAW double counting   =    100191.26302524  -100090.31620619
  entropy T*S    EENTRO =        -0.01500797
  eigenvalues    EBANDS =       -35.35458016
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92627922 eV

  energy without entropy =      -13.91127125  energy(sigma->0) =      -13.92127656
  exchange ACFDT corr.  =        -0.01754709  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7276
    SETDIJ:  cpu time      1.2471: real time      1.2525
    TRIAL :  cpu time     66.0592: real time     66.6703
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1306: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time     68.1608: real time     68.7850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1074455E-02  (-0.8783173E-03)
 number of electron      15.0000000 magnetization      -0.0393261
 augmentation part        0.0005630 magnetization      -0.0000095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.65201360
  -exchange      EXHF   =        33.53587740
  -V(xc)+E(xc)   XCENC  =       -83.47208971
  PAW double counting   =    100223.36060204  -100122.41369993
  entropy T*S    EENTRO =        -0.01500406
  eigenvalues    EBANDS =       -35.42086454
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92735368 eV

  energy without entropy =      -13.91234961  energy(sigma->0) =      -13.92235232
  exchange ACFDT corr.  =        -0.01754902  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7212: real time      0.7275
    SETDIJ:  cpu time      1.2459: real time      1.2513
    TRIAL :  cpu time     65.9937: real time     66.6051
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     68.0935: real time     68.7181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6675828E-03  (-0.4453644E-03)
 number of electron      15.0000000 magnetization      -0.0412382
 augmentation part        0.0005994 magnetization      -0.0000085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.80999660
  -exchange      EXHF   =        33.53583324
  -V(xc)+E(xc)   XCENC  =       -83.47212396
  PAW double counting   =    100261.59999149  -100160.65297460
  entropy T*S    EENTRO =        -0.01499001
  eigenvalues    EBANDS =       -35.26358941
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92802126 eV

  energy without entropy =      -13.91303125  energy(sigma->0) =      -13.92302459
  exchange ACFDT corr.  =        -0.01755506  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7291
    SETDIJ:  cpu time      1.2470: real time      1.2524
    TRIAL :  cpu time     66.0642: real time     66.6731
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     68.1663: real time     68.7883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3556366E-03  (-0.2985773E-03)
 number of electron      15.0000000 magnetization      -0.0432430
 augmentation part        0.0006286 magnetization      -0.0000073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.87384414
  -exchange      EXHF   =        33.53561848
  -V(xc)+E(xc)   XCENC  =       -83.47221980
  PAW double counting   =    100301.05136781  -100200.10438460
  entropy T*S    EENTRO =        -0.01496500
  eigenvalues    EBANDS =       -35.19976727
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92837689 eV

  energy without entropy =      -13.91341190  energy(sigma->0) =      -13.92338856
  exchange ACFDT corr.  =        -0.01754673  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7211: real time      0.7273
    SETDIJ:  cpu time      1.2493: real time      1.2548
    TRIAL :  cpu time     66.0775: real time     66.6872
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1298: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     68.1799: real time     68.8028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2444874E-03  (-0.1837211E-03)
 number of electron      15.0000000 magnetization      -0.0453457
 augmentation part        0.0006532 magnetization      -0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79352159
  -exchange      EXHF   =        33.53530553
  -V(xc)+E(xc)   XCENC  =       -83.47236589
  PAW double counting   =    100338.88967014  -100237.94267743
  entropy T*S    EENTRO =        -0.01493332
  eigenvalues    EBANDS =       -35.27990977
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92862138 eV

  energy without entropy =      -13.91368807  energy(sigma->0) =      -13.92364361
  exchange ACFDT corr.  =        -0.01752109  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7212: real time      0.7272
    SETDIJ:  cpu time      1.2471: real time      1.2526
    TRIAL :  cpu time     66.1328: real time     66.7414
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1308: real time      0.1322
    --------------------------------------------
      LOOP:  cpu time     68.2341: real time     68.8557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1495834E-03  (-0.1061485E-03)
 number of electron      15.0000000 magnetization      -0.0475533
 augmentation part        0.0006747 magnetization      -0.0000061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.71797151
  -exchange      EXHF   =        33.53521985
  -V(xc)+E(xc)   XCENC  =       -83.47243416
  PAW double counting   =    100377.73479290  -100276.78789699
  entropy T*S    EENTRO =        -0.01490083
  eigenvalues    EBANDS =       -35.35539037
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92877097 eV

  energy without entropy =      -13.91387013  energy(sigma->0) =      -13.92380402
  exchange ACFDT corr.  =        -0.01748715  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7207: real time      0.7268
    SETDIJ:  cpu time      1.2463: real time      1.2516
    TRIAL :  cpu time     66.0680: real time     66.6757
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     68.1673: real time     68.7880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8815964E-04  (-0.6623425E-04)
 number of electron      15.0000000 magnetization      -0.0498688
 augmentation part        0.0006935 magnetization      -0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.73087314
  -exchange      EXHF   =        33.53544444
  -V(xc)+E(xc)   XCENC  =       -83.47238230
  PAW double counting   =    100417.32966067  -100316.38281706
  entropy T*S    EENTRO =        -0.01486702
  eigenvalues    EBANDS =       -35.34283354
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92885913 eV

  energy without entropy =      -13.91399210  energy(sigma->0) =      -13.92390345
  exchange ACFDT corr.  =        -0.01745374  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7209: real time      0.7270
    SETDIJ:  cpu time      1.2446: real time      1.2498
    TRIAL :  cpu time     66.1151: real time     66.7155
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     68.2129: real time     68.8261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5540115E-04  (-0.4058408E-04)
 number of electron      15.0000000 magnetization      -0.0522913
 augmentation part        0.0007087 magnetization      -0.0000074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78470021
  -exchange      EXHF   =        33.53575620
  -V(xc)+E(xc)   XCENC  =       -83.47229041
  PAW double counting   =    100455.03600437  -100354.08918347
  entropy T*S    EENTRO =        -0.01482719
  eigenvalues    EBANDS =       -35.28947662
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92891453 eV

  energy without entropy =      -13.91408734  energy(sigma->0) =      -13.92397213
  exchange ACFDT corr.  =        -0.01741995  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7212: real time      0.7272
    SETDIJ:  cpu time      1.2436: real time      1.2490
    TRIAL :  cpu time     66.1356: real time     66.7409
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1302: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     68.2327: real time     68.8509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3569825E-04  (-0.3148658E-04)
 number of electron      15.0000000 magnetization      -0.0548222
 augmentation part        0.0007199 magnetization      -0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.80891155
  -exchange      EXHF   =        33.53593432
  -V(xc)+E(xc)   XCENC  =       -83.47224498
  PAW double counting   =    100487.04637405  -100386.09959708
  entropy T*S    EENTRO =        -0.01477988
  eigenvalues    EBANDS =       -35.26552043
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92895022 eV

  energy without entropy =      -13.91417034  energy(sigma->0) =      -13.92402360
  exchange ACFDT corr.  =        -0.01738022  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7210: real time      0.7272
    SETDIJ:  cpu time      1.2447: real time      1.2501
    TRIAL :  cpu time     66.0694: real time     66.6705
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1312: real time      0.1325
    --------------------------------------------
      LOOP:  cpu time     68.1683: real time     68.7824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2914990E-04  (-0.2704108E-04)
 number of electron      15.0000000 magnetization      -0.0574664
 augmentation part        0.0007274 magnetization      -0.0000086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79379865
  -exchange      EXHF   =        33.53596689
  -V(xc)+E(xc)   XCENC  =       -83.47225262
  PAW double counting   =    100512.16938054  -100411.22261317
  entropy T*S    EENTRO =        -0.01472681
  eigenvalues    EBANDS =       -35.28072511
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92897937 eV

  energy without entropy =      -13.91425257  energy(sigma->0) =      -13.92407044
  exchange ACFDT corr.  =        -0.01733283  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7210: real time      0.7272
    SETDIJ:  cpu time      1.2447: real time      1.2502
    TRIAL :  cpu time     66.0823: real time     66.6907
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     68.1801: real time     68.8016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2591261E-04  (-0.2568250E-04)
 number of electron      15.0000000 magnetization      -0.0602286
 augmentation part        0.0007317 magnetization      -0.0000090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.77358551
  -exchange      EXHF   =        33.53597470
  -V(xc)+E(xc)   XCENC  =       -83.47227092
  PAW double counting   =    100531.26548355  -100430.31870507
  entropy T*S    EENTRO =        -0.01466856
  eigenvalues    EBANDS =       -35.30101786
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92900529 eV

  energy without entropy =      -13.91433673  energy(sigma->0) =      -13.92411577
  exchange ACFDT corr.  =        -0.01727956  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7279
    SETDIJ:  cpu time      1.2440: real time      1.2493
    TRIAL :  cpu time     65.9497: real time     66.5561
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     68.0479: real time     68.6672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2532506E-04  (-0.2596556E-04)
 number of electron      15.0000000 magnetization      -0.0631118
 augmentation part        0.0007336 magnetization      -0.0000093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.77110864
  -exchange      EXHF   =        33.53604092
  -V(xc)+E(xc)   XCENC  =       -83.47227099
  PAW double counting   =    100545.49554029  -100444.54876835
  entropy T*S    EENTRO =        -0.01460417
  eigenvalues    EBANDS =       -35.30363793
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92903061 eV

  energy without entropy =      -13.91442644  energy(sigma->0) =      -13.92416256
  exchange ACFDT corr.  =        -0.01722122  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7213: real time      0.7273
    SETDIJ:  cpu time      1.2431: real time      1.2484
    TRIAL :  cpu time     66.1453: real time     66.7520
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1311: real time      0.1325
    --------------------------------------------
      LOOP:  cpu time     68.2428: real time     68.8623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2595343E-04  (-0.2690362E-04)
 number of electron      15.0000000 magnetization      -0.0661192
 augmentation part        0.0007340 magnetization      -0.0000095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.77966261
  -exchange      EXHF   =        33.53615499
  -V(xc)+E(xc)   XCENC  =       -83.47225672
  PAW double counting   =    100555.66422191  -100454.71745926
  entropy T*S    EENTRO =        -0.01453284
  eigenvalues    EBANDS =       -35.29529334
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92905657 eV

  energy without entropy =      -13.91452372  energy(sigma->0) =      -13.92421228
  exchange ACFDT corr.  =        -0.01715682  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.7211: real time      0.7273
    SETDIJ:  cpu time      1.2455: real time      1.2509
    TRIAL :  cpu time     65.8932: real time     66.5024
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     67.9920: real time     68.6143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2713349E-04  (-0.2850177E-04)
 number of electron      15.0000000 magnetization      -0.0692540
 augmentation part        0.0007338 magnetization      -0.0000097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78466753
  -exchange      EXHF   =        33.53627413
  -V(xc)+E(xc)   XCENC  =       -83.47224406
  PAW double counting   =    100562.65922869  -100461.71247039
  entropy T*S    EENTRO =        -0.01445424
  eigenvalues    EBANDS =       -35.29051433
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92908370 eV

  energy without entropy =      -13.91462946  energy(sigma->0) =      -13.92426562
  exchange ACFDT corr.  =        -0.01708536  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7276
    SETDIJ:  cpu time      1.2453: real time      1.2508
    TRIAL :  cpu time     66.0335: real time     66.6409
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     68.1328: real time     68.7533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2888218E-04  (-0.3047498E-04)
 number of electron      15.0000000 magnetization      -0.0725190
 augmentation part        0.0007336 magnetization      -0.0000100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78278228
  -exchange      EXHF   =        33.53638236
  -V(xc)+E(xc)   XCENC  =       -83.47223766
  PAW double counting   =    100567.51181023  -100466.56504619
  entropy T*S    EENTRO =        -0.01436801
  eigenvalues    EBANDS =       -35.29262743
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92911258 eV

  energy without entropy =      -13.91474457  energy(sigma->0) =      -13.92432324
  exchange ACFDT corr.  =        -0.01700647  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.7211: real time      0.7272
    SETDIJ:  cpu time      1.2428: real time      1.2481
    TRIAL :  cpu time     65.9311: real time     66.5342
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     68.0272: real time     68.6431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3093874E-04  (-0.3276501E-04)
 number of electron      15.0000000 magnetization      -0.0759170
 augmentation part        0.0007334 magnetization      -0.0000103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.77967322
  -exchange      EXHF   =        33.53649118
  -V(xc)+E(xc)   XCENC  =       -83.47223422
  PAW double counting   =    100571.09456206  -100470.14779461
  entropy T*S    EENTRO =        -0.01427373
  eigenvalues    EBANDS =       -35.29596934
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92914352 eV

  energy without entropy =      -13.91486979  energy(sigma->0) =      -13.92438561
  exchange ACFDT corr.  =        -0.01691998  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7272
    SETDIJ:  cpu time      1.2458: real time      1.2511
    TRIAL :  cpu time     65.8968: real time     66.5025
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time     67.9965: real time     68.6150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3330088E-04  (-0.3531729E-04)
 number of electron      15.0000000 magnetization      -0.0794498
 augmentation part        0.0007333 magnetization      -0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.77939206
  -exchange      EXHF   =        33.53661274
  -V(xc)+E(xc)   XCENC  =       -83.47222695
  PAW double counting   =    100573.85421189  -100472.90743797
  entropy T*S    EENTRO =        -0.01417084
  eigenvalues    EBANDS =       -35.29651338
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92917682 eV

  energy without entropy =      -13.91500598  energy(sigma->0) =      -13.92445321
  exchange ACFDT corr.  =        -0.01682558  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7273
    SETDIJ:  cpu time      1.2471: real time      1.2524
    TRIAL :  cpu time     66.0416: real time     66.6465
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     68.1422: real time     68.7600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3590452E-04  (-0.3808848E-04)
 number of electron      15.0000000 magnetization      -0.0831187
 augmentation part        0.0007330 magnetization      -0.0000104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78081263
  -exchange      EXHF   =        33.53674809
  -V(xc)+E(xc)   XCENC  =       -83.47221601
  PAW double counting   =    100575.87137078  -100474.92459519
  entropy T*S    EENTRO =        -0.01405864
  eigenvalues    EBANDS =       -35.29537956
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92921273 eV

  energy without entropy =      -13.91515408  energy(sigma->0) =      -13.92452651
  exchange ACFDT corr.  =        -0.01672267  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.7211: real time      0.7272
    SETDIJ:  cpu time      1.2457: real time      1.2510
    TRIAL :  cpu time     66.0317: real time     66.6350
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     68.1310: real time     68.7471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3871878E-04  (-0.4106762E-04)
 number of electron      15.0000000 magnetization      -0.0869247
 augmentation part        0.0007326 magnetization      -0.0000101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78149005
  -exchange      EXHF   =        33.53689388
  -V(xc)+E(xc)   XCENC  =       -83.47220422
  PAW double counting   =    100577.06429069  -100476.11752279
  entropy T*S    EENTRO =        -0.01393648
  eigenvalues    EBANDS =       -35.29500294
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92925144 eV

  energy without entropy =      -13.91531497  energy(sigma->0) =      -13.92460595
  exchange ACFDT corr.  =        -0.01661053  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7281
    SETDIJ:  cpu time      1.2450: real time      1.2504
    TRIAL :  cpu time     66.0453: real time     66.6516
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     68.1446: real time     68.7639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4173152E-04  (-0.4423565E-04)
 number of electron      15.0000000 magnetization      -0.0908683
 augmentation part        0.0007320 magnetization      -0.0000097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78105929
  -exchange      EXHF   =        33.53704974
  -V(xc)+E(xc)   XCENC  =       -83.47219114
  PAW double counting   =    100577.57273651  -100476.62597426
  entropy T*S    EENTRO =        -0.01380377
  eigenvalues    EBANDS =       -35.29576088
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92929318 eV

  energy without entropy =      -13.91548941  energy(sigma->0) =      -13.92469192
  exchange ACFDT corr.  =        -0.01648857  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7274
    SETDIJ:  cpu time      1.2430: real time      1.2483
    TRIAL :  cpu time     66.1069: real time     66.7135
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1306: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     68.2039: real time     68.8236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4493208E-04  (-0.4760480E-04)
 number of electron      15.0000000 magnetization      -0.0949496
 augmentation part        0.0007315 magnetization      -0.0000092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78062198
  -exchange      EXHF   =        33.53721841
  -V(xc)+E(xc)   XCENC  =       -83.47217574
  PAW double counting   =    100577.59399719  -100476.64723143
  entropy T*S    EENTRO =        -0.01365991
  eigenvalues    EBANDS =       -35.29656342
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92933811 eV

  energy without entropy =      -13.91567820  energy(sigma->0) =      -13.92478480
  exchange ACFDT corr.  =        -0.01635625  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7277
    SETDIJ:  cpu time      1.2435: real time      1.2490
    TRIAL :  cpu time     66.3197: real time     66.9229
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     68.4169: real time     69.0331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4832464E-04  (-0.5117220E-04)
 number of electron      15.0000000 magnetization      -0.0991679
 augmentation part        0.0007309 magnetization      -0.0000087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78079531
  -exchange      EXHF   =        33.53740290
  -V(xc)+E(xc)   XCENC  =       -83.47215949
  PAW double counting   =    100577.50926505  -100476.56251079
  entropy T*S    EENTRO =        -0.01350422
  eigenvalues    EBANDS =       -35.29677151
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92938643 eV

  energy without entropy =      -13.91588221  energy(sigma->0) =      -13.92488503
  exchange ACFDT corr.  =        -0.01621306  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7273
    SETDIJ:  cpu time      1.2404: real time      1.2457
    TRIAL :  cpu time     66.1442: real time     66.7494
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     68.2382: real time     68.8563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5191004E-04  (-0.5493975E-04)
 number of electron      15.0000000 magnetization      -0.1035221
 augmentation part        0.0007304 magnetization      -0.0000083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78124186
  -exchange      EXHF   =        33.53760545
  -V(xc)+E(xc)   XCENC  =       -83.47214061
  PAW double counting   =    100577.31694580  -100476.37019715
  entropy T*S    EENTRO =        -0.01333599
  eigenvalues    EBANDS =       -35.29674839
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92943834 eV

  energy without entropy =      -13.91610235  energy(sigma->0) =      -13.92499301
  exchange ACFDT corr.  =        -0.01605838  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7273
    SETDIJ:  cpu time      1.2450: real time      1.2503
    TRIAL :  cpu time     66.0868: real time     66.6939
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1298: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     68.1850: real time     68.8050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5567216E-04  (-0.5896886E-04)
 number of electron      15.0000000 magnetization      -0.1080103
 augmentation part        0.0007297 magnetization      -0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78154784
  -exchange      EXHF   =        33.53782523
  -V(xc)+E(xc)   XCENC  =       -83.47212034
  PAW double counting   =    100577.10522239  -100476.15848170
  entropy T*S    EENTRO =        -0.01315456
  eigenvalues    EBANDS =       -35.29689839
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92949401 eV

  energy without entropy =      -13.91633945  energy(sigma->0) =      -13.92510916
  exchange ACFDT corr.  =        -0.01589160  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7277
    SETDIJ:  cpu time      1.2451: real time      1.2506
    TRIAL :  cpu time     65.9872: real time     66.5956
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     68.0864: real time     68.7077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5955438E-04  (-0.6357019E-04)
 number of electron      15.0000000 magnetization      -0.1126301
 augmentation part        0.0007295 magnetization      -0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78176130
  -exchange      EXHF   =        33.53806642
  -V(xc)+E(xc)   XCENC  =       -83.47209920
  PAW double counting   =    100576.83378803  -100475.88705573
  entropy T*S    EENTRO =        -0.01295927
  eigenvalues    EBANDS =       -35.29717986
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92955357 eV

  energy without entropy =      -13.91659430  energy(sigma->0) =      -13.92523381
  exchange ACFDT corr.  =        -0.01571214  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7273
    SETDIJ:  cpu time      1.2439: real time      1.2491
    TRIAL :  cpu time     65.8778: real time     66.4726
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     67.9754: real time     68.5828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6331003E-04  (-0.7013655E-04)
 number of electron      15.0000000 magnetization      -0.1173781
 augmentation part        0.0007282 magnetization      -0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78207515
  -exchange      EXHF   =        33.53832311
  -V(xc)+E(xc)   XCENC  =       -83.47207657
  PAW double counting   =    100576.63877658  -100475.69204531
  entropy T*S    EENTRO =        -0.01274945
  eigenvalues    EBANDS =       -35.29740291
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92961688 eV

  energy without entropy =      -13.91686743  energy(sigma->0) =      -13.92536706
  exchange ACFDT corr.  =        -0.01551946  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7274
    SETDIJ:  cpu time      1.2414: real time      1.2467
    TRIAL :  cpu time     65.9078: real time     66.5112
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1298: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     68.0025: real time     68.6188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6642249E-04  (-0.8234494E-04)
 number of electron      15.0000000 magnetization      -0.1222499
 augmentation part        0.0007291 magnetization      -0.0000073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78250836
  -exchange      EXHF   =        33.53861161
  -V(xc)+E(xc)   XCENC  =       -83.47205244
  PAW double counting   =    100576.36368081  -100475.41695217
  entropy T*S    EENTRO =        -0.01252453
  eigenvalues    EBANDS =       -35.29755593
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92968330 eV

  energy without entropy =      -13.91715878  energy(sigma->0) =      -13.92550846
  exchange ACFDT corr.  =        -0.01531303  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7280
    SETDIJ:  cpu time      1.2445: real time      1.2498
    TRIAL :  cpu time     66.0933: real time     66.7016
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     68.1923: real time     68.8133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6780299E-04  (-0.1082179E-03)
 number of electron      15.0000000 magnetization      -0.1272403
 augmentation part        0.0007269 magnetization      -0.0000049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78303532
  -exchange      EXHF   =        33.53890542
  -V(xc)+E(xc)   XCENC  =       -83.47202317
  PAW double counting   =    100576.60988351  -100475.66315358
  entropy T*S    EENTRO =        -0.01228386
  eigenvalues    EBANDS =       -35.29764608
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92975110 eV

  energy without entropy =      -13.91746725  energy(sigma->0) =      -13.92565649
  exchange ACFDT corr.  =        -0.01509237  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7275
    SETDIJ:  cpu time      1.2415: real time      1.2468
    TRIAL :  cpu time     66.0487: real time     66.6531
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time     68.1441: real time     68.7613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6557415E-04  (-0.1677854E-03)
 number of electron      15.0000000 magnetization      -0.1323421
 augmentation part        0.0007285 magnetization      -0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78335142
  -exchange      EXHF   =        33.53924087
  -V(xc)+E(xc)   XCENC  =       -83.47199709
  PAW double counting   =    100576.39086721  -100475.44414183
  entropy T*S    EENTRO =        -0.01202706
  eigenvalues    EBANDS =       -35.29799320
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92981668 eV

  energy without entropy =      -13.91778962  energy(sigma->0) =      -13.92580766
  exchange ACFDT corr.  =        -0.01485705  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7278
    SETDIJ:  cpu time      1.2412: real time      1.2466
    TRIAL :  cpu time     65.9908: real time     66.5981
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1309: real time      0.1323
    --------------------------------------------
      LOOP:  cpu time     68.0867: real time     68.7070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5004759E-04  (-0.3310484E-03)
 number of electron      15.0000000 magnetization      -0.1375464
 augmentation part        0.0007258 magnetization      -0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78384448
  -exchange      EXHF   =        33.53957697
  -V(xc)+E(xc)   XCENC  =       -83.47196204
  PAW double counting   =    100576.29856590  -100475.35183690
  entropy T*S    EENTRO =        -0.01175366
  eigenvalues    EBANDS =       -35.29818174
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92986673 eV

  energy without entropy =      -13.91811306  energy(sigma->0) =      -13.92594884
  exchange ACFDT corr.  =        -0.01460679  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.7211: real time      0.7272
    SETDIJ:  cpu time      1.2421: real time      1.2475
    TRIAL :  cpu time     65.7132: real time     66.3209
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1309: real time      0.1323
    --------------------------------------------
      LOOP:  cpu time     67.8095: real time     68.4302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1599066E-05  (-0.7546780E-03)
 number of electron      15.0000000 magnetization      -0.1428426
 augmentation part        0.0007280 magnetization      -0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78328696
  -exchange      EXHF   =        33.53992427
  -V(xc)+E(xc)   XCENC  =       -83.47194271
  PAW double counting   =    100576.50725791  -100475.56053818
  entropy T*S    EENTRO =        -0.01146361
  eigenvalues    EBANDS =       -35.29936843
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92986513 eV

  energy without entropy =      -13.91840152  energy(sigma->0) =      -13.92604393
  exchange ACFDT corr.  =        -0.01434136  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7274
    SETDIJ:  cpu time      1.2419: real time      1.2473
    TRIAL :  cpu time     65.9682: real time     66.5760
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     68.0637: real time     68.6846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9231150E-04  (-0.1507996E-02)
 number of electron      15.0000000 magnetization      -0.1482172
 augmentation part        0.0007236 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78309559
  -exchange      EXHF   =        33.54030700
  -V(xc)+E(xc)   XCENC  =       -83.47189461
  PAW double counting   =    100574.98081081  -100474.03408456
  entropy T*S    EENTRO =        -0.01115670
  eigenvalues    EBANDS =       -35.30019489
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92977282 eV

  energy without entropy =      -13.91861611  energy(sigma->0) =      -13.92605392
  exchange ACFDT corr.  =        -0.01406082  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  37)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7277
    SETDIJ:  cpu time      1.2407: real time      1.2462
    TRIAL :  cpu time     66.0682: real time     66.6724
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1307: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time     68.1633: real time     68.7807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1080994E-03  (-0.2128049E-02)
 number of electron      15.0000000 magnetization      -0.1536565
 augmentation part        0.0007247 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78140618
  -exchange      EXHF   =        33.54061364
  -V(xc)+E(xc)   XCENC  =       -83.47189751
  PAW double counting   =    100574.40760850  -100473.46088624
  entropy T*S    EENTRO =        -0.01083338
  eigenvalues    EBANDS =       -35.30238285
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92966472 eV

  energy without entropy =      -13.91883134  energy(sigma->0) =      -13.92605359
  exchange ACFDT corr.  =        -0.01376528  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  38)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7279
    SETDIJ:  cpu time      1.2405: real time      1.2458
    TRIAL :  cpu time     66.0992: real time     66.7066
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1306: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     68.1943: real time     68.8146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7690740E-04  (-0.1970138E-02)
 number of electron      15.0000000 magnetization      -0.1591419
 augmentation part        0.0007220 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78492854
  -exchange      EXHF   =        33.54116753
  -V(xc)+E(xc)   XCENC  =       -83.47180918
  PAW double counting   =    100569.83458313  -100468.88786082
  entropy T*S    EENTRO =        -0.01049353
  eigenvalues    EBANDS =       -35.29990299
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92974162 eV

  energy without entropy =      -13.91924810  energy(sigma->0) =      -13.92624378
  exchange ACFDT corr.  =        -0.01345524  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  39)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7274
    SETDIJ:  cpu time      1.2432: real time      1.2485
    TRIAL :  cpu time     65.7839: real time     66.3855
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1305: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     67.8813: real time     68.4956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2340783E-03  (-0.1471795E-02)
 number of electron      15.0000000 magnetization      -0.1646573
 augmentation part        0.0007206 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78562389
  -exchange      EXHF   =        33.54149202
  -V(xc)+E(xc)   XCENC  =       -83.47182442
  PAW double counting   =    100569.51046784  -100468.56373211
  entropy T*S    EENTRO =        -0.01013842
  eigenvalues    EBANDS =       -35.30010425
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92997570 eV

  energy without entropy =      -13.91983729  energy(sigma->0) =      -13.92659623
  exchange ACFDT corr.  =        -0.01313095  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  40)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7279
    SETDIJ:  cpu time      1.2402: real time      1.2456
    TRIAL :  cpu time     65.7139: real time     66.3154
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1302: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     67.8086: real time     68.4232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1745857E-03  (-0.1214302E-02)
 number of electron      15.0000000 magnetization      -0.1701815
 augmentation part        0.0007222 magnetization       0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78643483
  -exchange      EXHF   =        33.54214091
  -V(xc)+E(xc)   XCENC  =       -83.47172231
  PAW double counting   =    100567.30038817  -100466.35368728
  entropy T*S    EENTRO =        -0.00976808
  eigenvalues    EBANDS =       -35.30053916
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93015029 eV

  energy without entropy =      -13.92038220  energy(sigma->0) =      -13.92689426
  exchange ACFDT corr.  =        -0.01279376  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  41)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7280
    SETDIJ:  cpu time      1.2407: real time      1.2460
    TRIAL :  cpu time     65.8467: real time     66.4468
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1300: real time      0.1315
    --------------------------------------------
      LOOP:  cpu time     67.9413: real time     68.5543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2054923E-03  (-0.7351548E-03)
 number of electron      15.0000000 magnetization      -0.1756946
 augmentation part        0.0007216 magnetization       0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78785462
  -exchange      EXHF   =        33.54253218
  -V(xc)+E(xc)   XCENC  =       -83.47172488
  PAW double counting   =    100568.58460586  -100467.63789737
  entropy T*S    EENTRO =        -0.00938445
  eigenvalues    EBANDS =       -35.30009149
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93035578 eV

  energy without entropy =      -13.92097133  energy(sigma->0) =      -13.92722763
  exchange ACFDT corr.  =        -0.01244399  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  42)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7275
    SETDIJ:  cpu time      1.2403: real time      1.2458
    TRIAL :  cpu time     65.9603: real time     66.5627
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     68.0547: real time     68.6702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2532476E-03  (-0.2708969E-03)
 number of electron      15.0000000 magnetization      -0.1811748
 augmentation part        0.0007230 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79019829
  -exchange      EXHF   =        33.54313651
  -V(xc)+E(xc)   XCENC  =       -83.47162203
  PAW double counting   =    100570.52321633  -100469.57651178
  entropy T*S    EENTRO =        -0.00898832
  eigenvalues    EBANDS =       -35.29908795
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93060903 eV

  energy without entropy =      -13.92162071  energy(sigma->0) =      -13.92761292
  exchange ACFDT corr.  =        -0.01208382  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  43)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7278
    SETDIJ:  cpu time      1.2406: real time      1.2460
    TRIAL :  cpu time     65.9604: real time     66.5642
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     68.0552: real time     68.6720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1423846E-03  (-0.2123224E-03)
 number of electron      15.0000000 magnetization      -0.1866010
 augmentation part        0.0007244 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78832446
  -exchange      EXHF   =        33.54357004
  -V(xc)+E(xc)   XCENC  =       -83.47165142
  PAW double counting   =    100573.01142345  -100472.06471023
  entropy T*S    EENTRO =        -0.00858151
  eigenvalues    EBANDS =       -35.30191311
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93075141 eV

  energy without entropy =      -13.92216990  energy(sigma->0) =      -13.92789091
  exchange ACFDT corr.  =        -0.01171404  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  44)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7275
    SETDIJ:  cpu time      1.2441: real time      1.2494
    TRIAL :  cpu time     65.8852: real time     66.4893
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1301: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     67.9828: real time     68.5998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019870E-03  (-0.2132726E-03)
 number of electron      15.0000000 magnetization      -0.1919495
 augmentation part        0.0007252 magnetization       0.0000043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79254688
  -exchange      EXHF   =        33.54423370
  -V(xc)+E(xc)   XCENC  =       -83.47149574
  PAW double counting   =    100575.96228463  -100475.01559945
  entropy T*S    EENTRO =        -0.00816589
  eigenvalues    EBANDS =       -35.29899077
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93085340 eV

  energy without entropy =      -13.92268750  energy(sigma->0) =      -13.92813143
  exchange ACFDT corr.  =        -0.01133677  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  45)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7278
    SETDIJ:  cpu time      1.2396: real time      1.2448
    TRIAL :  cpu time     65.8284: real time     66.4284
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     67.9222: real time     68.5350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1199944E-03  (-0.1487768E-03)
 number of electron      15.0000000 magnetization      -0.1971996
 augmentation part        0.0007260 magnetization       0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.78856980
  -exchange      EXHF   =        33.54459682
  -V(xc)+E(xc)   XCENC  =       -83.47156590
  PAW double counting   =    100578.48144419  -100477.53473922
  entropy T*S    EENTRO =        -0.00774352
  eigenvalues    EBANDS =       -35.30381622
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93097339 eV

  energy without entropy =      -13.92322987  energy(sigma->0) =      -13.92839222
  exchange ACFDT corr.  =        -0.01095366  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  46)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7274
    SETDIJ:  cpu time      1.2424: real time      1.2478
    TRIAL :  cpu time     65.9309: real time     66.5339
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     68.0272: real time     68.6433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1152996E-03  (-0.1155265E-03)
 number of electron      15.0000000 magnetization      -0.2023286
 augmentation part        0.0007271 magnetization       0.0000060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79339988
  -exchange      EXHF   =        33.54526213
  -V(xc)+E(xc)   XCENC  =       -83.47143906
  PAW double counting   =    100580.56862804  -100479.62194760
  entropy T*S    EENTRO =        -0.00731647
  eigenvalues    EBANDS =       -35.30029143
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93108869 eV

  energy without entropy =      -13.92377222  energy(sigma->0) =      -13.92864987
  exchange ACFDT corr.  =        -0.01056723  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  47)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7274
    SETDIJ:  cpu time      1.2412: real time      1.2464
    TRIAL :  cpu time     66.0073: real time     66.6122
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1299: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     68.1020: real time     68.7196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1021721E-03  (-0.1050827E-03)
 number of electron      15.0000000 magnetization      -0.2073166
 augmentation part        0.0007276 magnetization       0.0000070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79157598
  -exchange      EXHF   =        33.54576734
  -V(xc)+E(xc)   XCENC  =       -83.47140781
  PAW double counting   =    100582.36724837  -100481.42055533
  entropy T*S    EENTRO =        -0.00688719
  eigenvalues    EBANDS =       -35.30319362
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93119087 eV

  energy without entropy =      -13.92430367  energy(sigma->0) =      -13.92889514
  exchange ACFDT corr.  =        -0.01017906  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  48)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7273
    SETDIJ:  cpu time      1.2407: real time      1.2461
    TRIAL :  cpu time     65.7556: real time     66.3582
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1303: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     67.8499: real time     68.4655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9760373E-04  (-0.1023933E-03)
 number of electron      15.0000000 magnetization      -0.2121454
 augmentation part        0.0007279 magnetization       0.0000091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79287991
  -exchange      EXHF   =        33.54628342
  -V(xc)+E(xc)   XCENC  =       -83.47138339
  PAW double counting   =    100583.93702109  -100482.99033954
  entropy T*S    EENTRO =        -0.00645803
  eigenvalues    EBANDS =       -35.30294558
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93128847 eV

  energy without entropy =      -13.92483044  energy(sigma->0) =      -13.92913579
  exchange ACFDT corr.  =        -0.00979187  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  49)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7277
    SETDIJ:  cpu time      1.2441: real time      1.2494
    TRIAL :  cpu time     65.9667: real time     66.5689
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1308: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time     68.0652: real time     68.6803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9397716E-04  (-0.9370654E-04)
 number of electron      15.0000000 magnetization      -0.2167979
 augmentation part        0.0007280 magnetization       0.0000110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79358467
  -exchange      EXHF   =        33.54686630
  -V(xc)+E(xc)   XCENC  =       -83.47130412
  PAW double counting   =    100584.80409522  -100483.85743590
  entropy T*S    EENTRO =        -0.00603139
  eigenvalues    EBANDS =       -35.30340387
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93138245 eV

  energy without entropy =      -13.92535106  energy(sigma->0) =      -13.92937198
  exchange ACFDT corr.  =        -0.00940762  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  50)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7276
    SETDIJ:  cpu time      1.2411: real time      1.2463
    TRIAL :  cpu time     66.0605: real time     66.6669
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time     68.1556: real time     68.7749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8990875E-04  (-0.8786108E-04)
 number of electron      15.0000000 magnetization      -0.2212599
 augmentation part        0.0007277 magnetization       0.0000135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79318647
  -exchange      EXHF   =        33.54737135
  -V(xc)+E(xc)   XCENC  =       -83.47127620
  PAW double counting   =    100585.04897876  -100484.10233020
  entropy T*S    EENTRO =        -0.00560967
  eigenvalues    EBANDS =       -35.30484085
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93147236 eV

  energy without entropy =      -13.92586269  energy(sigma->0) =      -13.92960247
  exchange ACFDT corr.  =        -0.00902855  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  51)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7278
    SETDIJ:  cpu time      1.2429: real time      1.2483
    TRIAL :  cpu time     65.9665: real time     66.5701
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1297: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time     68.0630: real time     68.6796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8457516E-04  (-0.8246285E-04)
 number of electron      15.0000000 magnetization      -0.2255192
 augmentation part        0.0007271 magnetization       0.0000164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79472417
  -exchange      EXHF   =        33.54791263
  -V(xc)+E(xc)   XCENC  =       -83.47122538
  PAW double counting   =    100584.61666059  -100483.67003421
  entropy T*S    EENTRO =        -0.00519509
  eigenvalues    EBANDS =       -35.30437935
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93155693 eV

  energy without entropy =      -13.92636184  energy(sigma->0) =      -13.92982523
  exchange ACFDT corr.  =        -0.00865680  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  52)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7274
    SETDIJ:  cpu time      1.2440: real time      1.2494
    TRIAL :  cpu time     65.9183: real time     66.5208
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1306: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     68.0164: real time     68.6318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7952939E-04  (-0.7715510E-04)
 number of electron      15.0000000 magnetization      -0.2295660
 augmentation part        0.0007268 magnetization       0.0000192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79472220
  -exchange      EXHF   =        33.54843997
  -V(xc)+E(xc)   XCENC  =       -83.47117224
  PAW double counting   =    100583.64505888  -100482.69844211
  entropy T*S    EENTRO =        -0.00478985
  eigenvalues    EBANDS =       -35.30544631
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93163646 eV

  energy without entropy =      -13.92684661  energy(sigma->0) =      -13.93003984
  exchange ACFDT corr.  =        -0.00829420  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  53)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7276
    SETDIJ:  cpu time      1.2416: real time      1.2470
    TRIAL :  cpu time     65.8304: real time     66.4248
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1308: real time      0.1322
    --------------------------------------------
      LOOP:  cpu time     67.9263: real time     68.5337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7439560E-04  (-0.7151371E-04)
 number of electron      15.0000000 magnetization      -0.2333937
 augmentation part        0.0007265 magnetization       0.0000221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79541511
  -exchange      EXHF   =        33.54894022
  -V(xc)+E(xc)   XCENC  =       -83.47113076
  PAW double counting   =    100582.72598919  -100481.77937713
  entropy T*S    EENTRO =        -0.00439585
  eigenvalues    EBANDS =       -35.30577004
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93171086 eV

  energy without entropy =      -13.92731500  energy(sigma->0) =      -13.93024557
  exchange ACFDT corr.  =        -0.00794256  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  54)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7291
    SETDIJ:  cpu time      1.2449: real time      1.2503
    TRIAL :  cpu time     65.7157: real time     66.3158
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     67.8159: real time     68.4289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6882494E-04  (-0.6632863E-04)
 number of electron      15.0000000 magnetization      -0.2369978
 augmentation part        0.0007264 magnetization       0.0000250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79570074
  -exchange      EXHF   =        33.54943533
  -V(xc)+E(xc)   XCENC  =       -83.47108885
  PAW double counting   =    100581.95244797  -100481.00584726
  entropy T*S    EENTRO =        -0.00401487
  eigenvalues    EBANDS =       -35.30647291
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93177968 eV

  energy without entropy =      -13.92776481  energy(sigma->0) =      -13.93044139
  exchange ACFDT corr.  =        -0.00760338  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  55)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7278
    SETDIJ:  cpu time      1.2448: real time      1.2502
    TRIAL :  cpu time     65.9774: real time     66.5833
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     68.0763: real time     68.6951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6336163E-04  (-0.6115101E-04)
 number of electron      15.0000000 magnetization      -0.2403764
 augmentation part        0.0007267 magnetization       0.0000277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79639795
  -exchange      EXHF   =        33.54992139
  -V(xc)+E(xc)   XCENC  =       -83.47104356
  PAW double counting   =    100581.38285799  -100480.43626084
  entropy T*S    EENTRO =        -0.00364841
  eigenvalues    EBANDS =       -35.30674783
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93184304 eV

  energy without entropy =      -13.92819464  energy(sigma->0) =      -13.93062691
  exchange ACFDT corr.  =        -0.00727800  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  56)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7280
    SETDIJ:  cpu time      1.2446: real time      1.2501
    TRIAL :  cpu time     65.9399: real time     66.5442
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1302: real time      0.1316
    --------------------------------------------
      LOOP:  cpu time     68.0383: real time     68.6557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5782074E-04  (-0.5619490E-04)
 number of electron      15.0000000 magnetization      -0.2435301
 augmentation part        0.0007270 magnetization       0.0000304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79668941
  -exchange      EXHF   =        33.55037557
  -V(xc)+E(xc)   XCENC  =       -83.47100511
  PAW double counting   =    100581.17721893  -100480.23061428
  entropy T*S    EENTRO =        -0.00329769
  eigenvalues    EBANDS =       -35.30738079
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93190086 eV

  energy without entropy =      -13.92860317  energy(sigma->0) =      -13.93080163
  exchange ACFDT corr.  =        -0.00696744  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  57)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7282
    SETDIJ:  cpu time      1.2413: real time      1.2466
    TRIAL :  cpu time     65.9720: real time     66.5844
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1298: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time     68.0667: real time     68.6923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5253723E-04  (-0.5100179E-04)
 number of electron      15.0000000 magnetization      -0.2464618
 augmentation part        0.0007276 magnetization       0.0000329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79710794
  -exchange      EXHF   =        33.55082055
  -V(xc)+E(xc)   XCENC  =       -83.47096578
  PAW double counting   =    100581.34387963  -100480.39727797
  entropy T*S    EENTRO =        -0.00296371
  eigenvalues    EBANDS =       -35.30784683
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93195340 eV

  energy without entropy =      -13.92898969  energy(sigma->0) =      -13.93096550
  exchange ACFDT corr.  =        -0.00667252  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  58)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7282
    SETDIJ:  cpu time      1.2408: real time      1.2465
    TRIAL :  cpu time     65.8958: real time     66.5008
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1304: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     67.9913: real time     68.6099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4736047E-04  (-0.4600316E-04)
 number of electron      15.0000000 magnetization      -0.2491763
 augmentation part        0.0007282 magnetization       0.0000353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79745591
  -exchange      EXHF   =        33.55123678
  -V(xc)+E(xc)   XCENC  =       -83.47093055
  PAW double counting   =    100581.64053344  -100480.69394056
  entropy T*S    EENTRO =        -0.00264719
  eigenvalues    EBANDS =       -35.30832289
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93200076 eV

  energy without entropy =      -13.92935357  energy(sigma->0) =      -13.93111836
  exchange ACFDT corr.  =        -0.00639376  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  59)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7276
    SETDIJ:  cpu time      1.2444: real time      1.2498
    TRIAL :  cpu time     65.8765: real time     66.4870
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1307: real time      0.1321
    --------------------------------------------
      LOOP:  cpu time     67.9752: real time     68.5988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4223216E-04  (-0.4200192E-04)
 number of electron      15.0000000 magnetization      -0.2516799
 augmentation part        0.0007286 magnetization       0.0000379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79773956
  -exchange      EXHF   =        33.55163964
  -V(xc)+E(xc)   XCENC  =       -83.47089412
  PAW double counting   =    100581.96745893  -100481.02087420
  entropy T*S    EENTRO =        -0.00234858
  eigenvalues    EBANDS =       -35.30882913
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93204299 eV

  energy without entropy =      -13.92969441  energy(sigma->0) =      -13.93126013
  exchange ACFDT corr.  =        -0.00613150  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  60)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7277
    SETDIJ:  cpu time      1.2438: real time      1.2496
    TRIAL :  cpu time     65.6736: real time     66.2774
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time     67.7716: real time     68.3888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3723225E-04  (-0.3914607E-04)
 number of electron      15.0000000 magnetization      -0.2539807
 augmentation part        0.0007290 magnetization       0.0000403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79800098
  -exchange      EXHF   =        33.55200679
  -V(xc)+E(xc)   XCENC  =       -83.47086527
  PAW double counting   =    100582.03340585  -100481.08682594
  entropy T*S    EENTRO =        -0.00206811
  eigenvalues    EBANDS =       -35.30929473
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93208022 eV

  energy without entropy =      -13.93001211  energy(sigma->0) =      -13.93139085
  exchange ACFDT corr.  =        -0.00588582  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  61)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7282
    SETDIJ:  cpu time      1.2442: real time      1.2495
    TRIAL :  cpu time     65.8697: real time     66.4771
    CORREC:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.1297: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     67.9673: real time     68.5879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3285454E-04  (-0.3623964E-04)
 number of electron      15.0000000 magnetization      -0.2560879
 augmentation part        0.0007293 magnetization       0.0000428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79829291
  -exchange      EXHF   =        33.55236711
  -V(xc)+E(xc)   XCENC  =       -83.47083189
  PAW double counting   =    100581.96154616  -100481.01497351
  entropy T*S    EENTRO =        -0.00180574
  eigenvalues    EBANDS =       -35.30970255
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93211308 eV

  energy without entropy =      -13.93030734  energy(sigma->0) =      -13.93151117
  exchange ACFDT corr.  =        -0.00565660  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  62)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7277
    SETDIJ:  cpu time      1.2426: real time      1.2484
    TRIAL :  cpu time     66.0253: real time     66.6338
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1313: real time      0.1327
    --------------------------------------------
      LOOP:  cpu time     68.1230: real time     68.7448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2907749E-04  (-0.3238055E-04)
 number of electron      15.0000000 magnetization      -0.2580117
 augmentation part        0.0007297 magnetization       0.0000452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79827169
  -exchange      EXHF   =        33.55268751
  -V(xc)+E(xc)   XCENC  =       -83.47080768
  PAW double counting   =    100581.81655947  -100480.86998983
  entropy T*S    EENTRO =        -0.00156127
  eigenvalues    EBANDS =       -35.31035683
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93214216 eV

  energy without entropy =      -13.93058089  energy(sigma->0) =      -13.93162173
  exchange ACFDT corr.  =        -0.00544356  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  63)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7280
    SETDIJ:  cpu time      1.2451: real time      1.2505
    TRIAL :  cpu time     65.6952: real time     66.3034
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1307: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     67.7947: real time     68.4163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2563774E-04  (-0.2846949E-04)
 number of electron      15.0000000 magnetization      -0.2597628
 augmentation part        0.0007300 magnetization       0.0000477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79875772
  -exchange      EXHF   =        33.55300175
  -V(xc)+E(xc)   XCENC  =       -83.47077909
  PAW double counting   =    100581.50775828  -100480.56118974
  entropy T*S    EENTRO =        -0.00133425
  eigenvalues    EBANDS =       -35.31048264
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93216779 eV

  energy without entropy =      -13.93083354  energy(sigma->0) =      -13.93172304
  exchange ACFDT corr.  =        -0.00524623  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  64)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7276
    SETDIJ:  cpu time      1.2425: real time      1.2482
    TRIAL :  cpu time     65.8118: real time     66.4192
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     67.9082: real time     68.5288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2193701E-04  (-0.2634825E-04)
 number of electron      15.0000000 magnetization      -0.2613525
 augmentation part        0.0007304 magnetization       0.0000499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79850283
  -exchange      EXHF   =        33.55327807
  -V(xc)+E(xc)   XCENC  =       -83.47075741
  PAW double counting   =    100581.23656262  -100480.28999156
  entropy T*S    EENTRO =        -0.00112419
  eigenvalues    EBANDS =       -35.31128701
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93218973 eV

  energy without entropy =      -13.93106554  energy(sigma->0) =      -13.93181500
  exchange ACFDT corr.  =        -0.00506405  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  65)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7277
    SETDIJ:  cpu time      1.2410: real time      1.2464
    TRIAL :  cpu time     65.7546: real time     66.3635
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1306: real time      0.1320
    --------------------------------------------
      LOOP:  cpu time     67.8496: real time     68.4717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1874141E-04  (-0.2465362E-04)
 number of electron      15.0000000 magnetization      -0.2627922
 augmentation part        0.0007309 magnetization       0.0000522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79882876
  -exchange      EXHF   =        33.55354695
  -V(xc)+E(xc)   XCENC  =       -83.47073264
  PAW double counting   =    100580.93175064  -100479.98517912
  entropy T*S    EENTRO =        -0.00093033
  eigenvalues    EBANDS =       -35.31148398
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93220847 eV

  energy without entropy =      -13.93127814  energy(sigma->0) =      -13.93189836
  exchange ACFDT corr.  =        -0.00489633  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  66)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7277
    SETDIJ:  cpu time      1.2449: real time      1.2506
    TRIAL :  cpu time     65.7640: real time     66.3716
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1302: real time      0.1317
    --------------------------------------------
      LOOP:  cpu time     67.8629: real time     68.4840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1636409E-04  (-0.2225282E-04)
 number of electron      15.0000000 magnetization      -0.2640932
 augmentation part        0.0007311 magnetization       0.0000543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79883354
  -exchange      EXHF   =        33.55378133
  -V(xc)+E(xc)   XCENC  =       -83.47071463
  PAW double counting   =    100580.84326423  -100479.89669464
  entropy T*S    EENTRO =        -0.00075197
  eigenvalues    EBANDS =       -35.31193990
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93222484 eV

  energy without entropy =      -13.93147287  energy(sigma->0) =      -13.93197418
  exchange ACFDT corr.  =        -0.00474232  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  67)  ---------------------------------------


    POTLOK:  cpu time      0.7211: real time      0.7276
    SETDIJ:  cpu time      1.2407: real time      1.2461
    TRIAL :  cpu time     65.7723: real time     66.3761
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1304: real time      0.1318
    --------------------------------------------
      LOOP:  cpu time     67.8668: real time     68.4840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1406579E-04  (-0.2017954E-04)
 number of electron      15.0000000 magnetization      -0.2652667
 augmentation part        0.0007319 magnetization       0.0000559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79861759
  -exchange      EXHF   =        33.55400922
  -V(xc)+E(xc)   XCENC  =       -83.47069458
  PAW double counting   =    100580.57824152  -100479.63166698
  entropy T*S    EENTRO =        -0.00058820
  eigenvalues    EBANDS =       -35.31260115
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93223890 eV

  energy without entropy =      -13.93165070  energy(sigma->0) =      -13.93204283
  exchange ACFDT corr.  =        -0.00463498  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  68)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7285
    SETDIJ:  cpu time      1.2409: real time      1.2466
    TRIAL :  cpu time     65.8867: real time     66.4941
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1299: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     67.9820: real time     68.6027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1202407E-04  (-0.1773697E-04)
 number of electron      15.0000000 magnetization      -0.2663232
 augmentation part        0.0007322 magnetization       0.0000577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79904562
  -exchange      EXHF   =        33.55420745
  -V(xc)+E(xc)   XCENC  =       -83.47067841
  PAW double counting   =    100580.70334613  -100479.75677451
  entropy T*S    EENTRO =        -0.00043819
  eigenvalues    EBANDS =       -35.31256038
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93225093 eV

  energy without entropy =      -13.93181273  energy(sigma->0) =      -13.93210486
  exchange ACFDT corr.  =        -0.00449823  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  69)  ---------------------------------------


    POTLOK:  cpu time      0.7202: real time      0.7273
    SETDIJ:  cpu time      1.2456: real time      1.2510
    TRIAL :  cpu time     65.8238: real time     66.4303
    CORREC:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.1284: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     67.9202: real time     68.5407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1066836E-04  (-0.1431082E-04)
 number of electron      15.0000000 magnetization      -0.2672733
 augmentation part        0.0007327 magnetization       0.0000591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79852853
  -exchange      EXHF   =        33.55439488
  -V(xc)+E(xc)   XCENC  =       -83.47066281
  PAW double counting   =    100580.65694145  -100479.71037116
  entropy T*S    EENTRO =        -0.00030102
  eigenvalues    EBANDS =       -35.31343987
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93226160 eV

  energy without entropy =      -13.93196057  energy(sigma->0) =      -13.93216125
  exchange ACFDT corr.  =        -0.00437359  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  70)  ---------------------------------------


    POTLOK:  cpu time      0.7211: real time      0.7272
    SETDIJ:  cpu time      1.2440: real time      1.2497
    TRIAL :  cpu time     65.9384: real time     66.5459
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1278: real time      0.1291
    --------------------------------------------
      LOOP:  cpu time     68.0337: real time     68.6544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8967632E-05  (-0.1198542E-04)
 number of electron      15.0000000 magnetization      -0.2681264
 augmentation part        0.0007331 magnetization       0.0000606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79897208
  -exchange      EXHF   =        33.55456590
  -V(xc)+E(xc)   XCENC  =       -83.47064795
  PAW double counting   =    100580.62611774  -100479.67955123
  entropy T*S    EENTRO =        -0.00017583
  eigenvalues    EBANDS =       -35.31332455
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93227056 eV

  energy without entropy =      -13.93209473  energy(sigma->0) =      -13.93221195
  exchange ACFDT corr.  =        -0.00426018  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  71)  ---------------------------------------


    POTLOK:  cpu time      0.7210: real time      0.7277
    SETDIJ:  cpu time      1.2454: real time      1.2508
    TRIAL :  cpu time     65.9161: real time     66.5277
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1283: real time      0.1297
    --------------------------------------------
      LOOP:  cpu time     68.0131: real time     68.6382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7489914E-05  (-0.1004604E-04)
 number of electron      15.0000000 magnetization      -0.2688919
 augmentation part        0.0007334 magnetization       0.0000620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79848363
  -exchange      EXHF   =        33.55471787
  -V(xc)+E(xc)   XCENC  =       -83.47063612
  PAW double counting   =    100580.45485659  -100479.50828917
  entropy T*S    EENTRO =        -0.00006173
  eigenvalues    EBANDS =       -35.31411040
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93227805 eV

  energy without entropy =      -13.93221633  energy(sigma->0) =      -13.93225748
  exchange ACFDT corr.  =        -0.00415710  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  72)  ---------------------------------------


    POTLOK:  cpu time      0.7212: real time      0.7274
    SETDIJ:  cpu time      1.2448: real time      1.2506
    TRIAL :  cpu time     65.9944: real time     66.6009
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     66.3660: real time     66.9501
    CHARGE:  cpu time      0.1280: real time      0.1294
    --------------------------------------------
      LOOP:  cpu time    134.4568: real time    135.6608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6420945E-05  (-0.8187648E-05)
 number of electron      15.0000000 magnetization      -0.2695780
 augmentation part        0.0007337 magnetization       0.0000633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       435.56845838
  -Hartree energ DENC   =      -733.79886855
  -exchange      EXHF   =        33.55498761
  -V(xc)+E(xc)   XCENC  =       -83.47062351
  PAW double counting   =    100580.28967575  -100479.34311510
  entropy T*S    EENTRO =         0.00004214
  eigenvalues    EBANDS =       -35.31399580
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93228447 eV

  energy without entropy =      -13.93232662  energy(sigma->0) =      -13.93229852
  exchange ACFDT corr.  =        -0.00406347  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   3.5294


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7880       2 -69.6931       3 -69.7995       4 -69.6930       5 -69.7744
 
 
 
 E-fermi :   3.2634     XC(G=0):  -5.0910     alpha+bet : -8.9779

 Fermi energy:         3.2633687629

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9234      1.00000
      2      -9.9558      1.00000
      3      -8.5606      1.00000
      4      -6.6053      1.00000
      5      -4.1003      1.00000
      6      -1.3847      1.00000
      7       1.9259      1.00000
      8       4.8257     -0.00000
      9       5.3834     -0.00000
     10       7.9531     -0.00000
     11       8.0883     -0.00000
     12      11.9422      0.00000
     13      12.2716      0.00000
     14      16.0076      0.00000
     15      16.0315      0.00000
     16      16.0866      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3123      1.00000
      2      -9.3427      1.00000
      3      -7.9443      1.00000
      4      -5.9821      1.00000
      5      -3.4626      1.00000
      6      -0.7623      1.00000
      7       2.5487      1.00000
      8       5.3558     -0.00000
      9       5.8940     -0.00000
     10       8.4203     -0.00000
     11       8.5456     -0.00000
     12      10.5905      0.00000
     13      11.1964      0.00000
     14      12.3311      0.00000
     15      12.4443      0.00000
     16      12.9110      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3123      1.00000
      2      -9.3427      1.00000
      3      -7.9443      1.00000
      4      -5.9821      1.00000
      5      -3.4626      1.00000
      6      -0.7623      1.00000
      7       2.5487      1.00000
      8       5.3558     -0.00000
      9       5.8940     -0.00000
     10       8.4203     -0.00000
     11       8.5456     -0.00000
     12      10.5904      0.00000
     13      11.1964      0.00000
     14      12.3311      0.00000
     15      12.4443      0.00000
     16      12.9110      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3123      1.00000
      2      -9.3427      1.00000
      3      -7.9443      1.00000
      4      -5.9821      1.00000
      5      -3.4626      1.00000
      6      -0.7623      1.00000
      7       2.5487      1.00000
      8       5.3558     -0.00000
      9       5.8940     -0.00000
     10       8.4203     -0.00000
     11       8.5456     -0.00000
     12      10.5905      0.00000
     13      11.1964      0.00000
     14      12.3311      0.00000
     15      12.4443      0.00000
     16      12.9110      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.4775      1.00000
      2      -7.5012      1.00000
      3      -6.0943      1.00000
      4      -4.1160      1.00000
      5      -1.5785      1.00000
      6       1.0418      1.00000
      7       3.8353     -0.00020
      8       4.7494     -0.00000
      9       5.5216     -0.00000
     10       6.6087     -0.00000
     11       7.1447     -0.00000
     12       7.4770     -0.00000
     13       8.4378     -0.00000
     14       9.9243      0.00000
     15      10.1844      0.00000
     16      10.5613      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4775      1.00000
      2      -7.5012      1.00000
      3      -6.0943      1.00000
      4      -4.1160      1.00000
      5      -1.5785      1.00000
      6       1.0418      1.00000
      7       3.8353     -0.00020
      8       4.7494     -0.00000
      9       5.5216     -0.00000
     10       6.6087     -0.00000
     11       7.1447     -0.00000
     12       7.4770     -0.00000
     13       8.4378     -0.00000
     14       9.9243      0.00000
     15      10.1844      0.00000
     16      10.5614      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.4775      1.00000
      2      -7.5012      1.00000
      3      -6.0943      1.00000
      4      -4.1160      1.00000
      5      -1.5785      1.00000
      6       1.0418      1.00000
      7       3.8353     -0.00020
      8       4.7494     -0.00000
      9       5.5216     -0.00000
     10       6.6087     -0.00000
     11       7.1447     -0.00000
     12       7.4770     -0.00000
     13       8.4378     -0.00000
     14       9.9243      0.00000
     15      10.1844      0.00000
     16      10.5613      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4086      1.00000
      2      -4.4225      1.00000
      3      -3.0173      1.00000
      4      -1.1573      1.00000
      5      -1.0785      1.00000
      6      -0.1765      1.00000
      7       1.1365      1.00000
      8       2.0815      1.00000
      9       3.4450     -0.01093
     10       4.2076     -0.00000
     11       5.7963     -0.00000
     12       7.1849     -0.00000
     13       8.0689     -0.00000
     14       9.5584      0.00000
     15       9.9717      0.00000
     16      10.5458      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4086      1.00000
      2      -4.4225      1.00000
      3      -3.0173      1.00000
      4      -1.1573      1.00000
      5      -1.0785      1.00000
      6      -0.1765      1.00000
      7       1.1365      1.00000
      8       2.0815      1.00000
      9       3.4450     -0.01093
     10       4.2076     -0.00000
     11       5.7963     -0.00000
     12       7.1849     -0.00000
     13       8.0689     -0.00000
     14       9.5584      0.00000
     15       9.9717      0.00000
     16      10.5085      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4086      1.00000
      2      -4.4225      1.00000
      3      -3.0173      1.00000
      4      -1.1573      1.00000
      5      -1.0785      1.00000
      6      -0.1765      1.00000
      7       1.1365      1.00000
      8       2.0815      1.00000
      9       3.4450     -0.01093
     10       4.2076     -0.00000
     11       5.7963     -0.00000
     12       7.1849     -0.00000
     13       8.0689     -0.00000
     14       9.5584      0.00000
     15       9.9718      0.00000
     16      10.4577      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0897      1.00000
      2      -8.1160      1.00000
      3      -6.7117      1.00000
      4      -4.7380      1.00000
      5      -2.1994      1.00000
      6       0.4607      1.00000
      7       3.6913     -0.00507
      8       6.2361     -0.00000
      9       6.8383     -0.00000
     10       7.8096     -0.00000
     11       7.9274     -0.00000
     12       8.5463     -0.00000
     13       8.7302     -0.00000
     14       9.5480      0.00000
     15       9.7417      0.00000
     16       9.8001      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.0897      1.00000
      2      -8.1160      1.00000
      3      -6.7117      1.00000
      4      -4.7380      1.00000
      5      -2.1994      1.00000
      6       0.4607      1.00000
      7       3.6913     -0.00507
      8       6.2361     -0.00000
      9       6.8383     -0.00000
     10       7.8096     -0.00000
     11       7.9274     -0.00000
     12       8.5463     -0.00000
     13       8.7302     -0.00000
     14       9.5480      0.00000
     15       9.7418      0.00000
     16       9.7943      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.0897      1.00000
      2      -8.1160      1.00000
      3      -6.7117      1.00000
      4      -4.7380      1.00000
      5      -2.1994      1.00000
      6       0.4607      1.00000
      7       3.6913     -0.00507
      8       6.2361     -0.00000
      9       6.8383     -0.00000
     10       7.8096     -0.00000
     11       7.9274     -0.00000
     12       8.5463     -0.00000
     13       8.7302     -0.00000
     14       9.5480      0.00000
     15       9.7419      0.00000
     16       9.8002      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6406      1.00000
      2      -5.6589      1.00000
      3      -4.2478      1.00000
      4      -2.2710      1.00000
      5       0.1937      1.00000
      6       1.7940      1.00000
      7       2.6118      1.00002
      8       3.4474     -0.01106
      9       4.4185     -0.00000
     10       5.5885     -0.00000
     11       6.1355     -0.00000
     12       6.4582     -0.00000
     13       7.1408     -0.00000
     14       8.1959     -0.00000
     15       8.6296     -0.00000
     16       9.0003      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6406      1.00000
      2      -5.6589      1.00000
      3      -4.2478      1.00000
      4      -2.2710      1.00000
      5       0.1937      1.00000
      6       1.7940      1.00000
      7       2.6118      1.00002
      8       3.4474     -0.01104
      9       4.4185     -0.00000
     10       5.5885     -0.00000
     11       6.1355     -0.00000
     12       6.4582     -0.00000
     13       7.1408     -0.00000
     14       8.1956     -0.00000
     15       8.6325     -0.00000
     16       9.0004      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6406      1.00000
      2      -5.6589      1.00000
      3      -4.2478      1.00000
      4      -2.2710      1.00000
      5       0.1937      1.00000
      6       1.7940      1.00000
      7       2.6118      1.00002
      8       3.4474     -0.01106
      9       4.4185     -0.00000
     10       5.5885     -0.00000
     11       6.1355     -0.00000
     12       6.4582     -0.00000
     13       7.1408     -0.00000
     14       8.1955     -0.00000
     15       8.6443     -0.00000
     16       9.0003      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.6406      1.00000
      2      -5.6589      1.00000
      3      -4.2478      1.00000
      4      -2.2710      1.00000
      5       0.1937      1.00000
      6       1.7940      1.00000
      7       2.6118      1.00002
      8       3.4474     -0.01106
      9       4.4185     -0.00000
     10       5.5885     -0.00000
     11       6.1355     -0.00000
     12       6.4582     -0.00000
     13       7.1408     -0.00000
     14       8.1956     -0.00000
     15       8.6301     -0.00000
     16       9.0004      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.6406      1.00000
      2      -5.6589      1.00000
      3      -4.2478      1.00000
      4      -2.2710      1.00000
      5       0.1937      1.00000
      6       1.7940      1.00000
      7       2.6118      1.00002
      8       3.4474     -0.01106
      9       4.4185     -0.00000
     10       5.5885     -0.00000
     11       6.1355     -0.00000
     12       6.4582     -0.00000
     13       7.1408     -0.00000
     14       8.1955     -0.00000
     15       8.6293     -0.00000
     16       9.0004      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.6406      1.00000
      2      -5.6589      1.00000
      3      -4.2478      1.00000
      4      -2.2710      1.00000
      5       0.1937      1.00000
      6       1.7940      1.00000
      7       2.6118      1.00002
      8       3.4474     -0.01104
      9       4.4185     -0.00000
     10       5.5885     -0.00000
     11       6.1355     -0.00000
     12       6.4582     -0.00000
     13       7.1408     -0.00000
     14       8.1959     -0.00000
     15       8.6319     -0.00000
     16       9.0003      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -2.9745      1.00000
      2      -2.9359      1.00000
      3      -2.0002      1.00000
      4      -1.9643      1.00000
      5      -0.8429      1.00000
      6      -0.4153      1.00000
      7       1.1609      1.00000
      8       2.0140      1.00000
      9       3.9212     -0.00002
     10       4.0848     -0.00000
     11       5.2961     -0.00000
     12       6.2538     -0.00000
     13       6.5137     -0.00000
     14       7.0036     -0.00000
     15       7.8852     -0.00000
     16       9.1654      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9745      1.00000
      2      -2.9359      1.00000
      3      -2.0002      1.00000
      4      -1.9643      1.00000
      5      -0.8429      1.00000
      6      -0.4153      1.00000
      7       1.1609      1.00000
      8       2.0140      1.00000
      9       3.9212     -0.00002
     10       4.0848     -0.00000
     11       5.2961     -0.00000
     12       6.2538     -0.00000
     13       6.5137     -0.00000
     14       7.0036     -0.00000
     15       7.8852     -0.00000
     16       9.1654      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -2.9745      1.00000
      2      -2.9359      1.00000
      3      -2.0002      1.00000
      4      -1.9643      1.00000
      5      -0.8429      1.00000
      6      -0.4153      1.00000
      7       1.1609      1.00000
      8       2.0140      1.00000
      9       3.9212     -0.00002
     10       4.0848     -0.00000
     11       5.2961     -0.00000
     12       6.2538     -0.00000
     13       6.5137     -0.00000
     14       7.0036     -0.00000
     15       7.8852     -0.00000
     16       9.1654      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5734      1.00000
      2      -2.5985      1.00000
      3      -1.2171      1.00000
      4       0.5518      1.00000
      5       0.6811      1.00000
      6       0.7055      1.00000
      7       1.4567      1.00000
      8       1.6782      1.00000
      9       2.8054      1.00277
     10       2.9222      1.01808
     11       4.3006     -0.00000
     12       4.9996     -0.00000
     13       5.6923     -0.00000
     14       5.9934     -0.00000
     15       7.6329     -0.00000
     16       7.6545     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.5734      1.00000
      2      -2.5985      1.00000
      3      -1.2171      1.00000
      4       0.5519      1.00000
      5       0.6811      1.00000
      6       0.7055      1.00000
      7       1.4567      1.00000
      8       1.6782      1.00000
      9       2.8054      1.00277
     10       2.9222      1.01808
     11       4.3006     -0.00000
     12       4.9996     -0.00000
     13       5.6923     -0.00000
     14       5.9934     -0.00000
     15       7.6330     -0.00000
     16       7.6545     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.5734      1.00000
      2      -2.5985      1.00000
      3      -1.2171      1.00000
      4       0.5518      1.00000
      5       0.6811      1.00000
      6       0.7055      1.00000
      7       1.4567      1.00000
      8       1.6782      1.00000
      9       2.8054      1.00277
     10       2.9222      1.01808
     11       4.3006     -0.00000
     12       4.9996     -0.00000
     13       5.6923     -0.00000
     14       5.9934     -0.00000
     15       7.6329     -0.00000
     16       7.6545     -0.00000
 Fermi energy:         3.2633687629

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0141      1.00000
      2     -10.0886      1.00000
      3      -8.6551      1.00000
      4      -6.7252      1.00000
      5      -4.2014      1.00000
      6      -1.5654      1.00000
      7       1.8417      1.00000
      8       4.7592     -0.00000
      9       5.3595     -0.00000
     10       7.9155     -0.00000
     11       8.0384     -0.00000
     12      11.8911      0.00000
     13      12.2322      0.00000
     14      15.9487      0.00000
     15      15.9807      0.00000
     16      15.9839      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4040      1.00000
      2      -9.4780      1.00000
      3      -8.0406      1.00000
      4      -6.1055      1.00000
      5      -3.5672      1.00000
      6      -0.9515      1.00000
      7       2.4615      1.00000
      8       5.2859     -0.00000
      9       5.8703     -0.00000
     10       8.3793     -0.00000
     11       8.5001     -0.00000
     12      10.5137      0.00000
     13      11.0777      0.00000
     14      12.2603      0.00000
     15      12.3865      0.00000
     16      12.8594      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4040      1.00000
      2      -9.4780      1.00000
      3      -8.0406      1.00000
      4      -6.1055      1.00000
      5      -3.5672      1.00000
      6      -0.9515      1.00000
      7       2.4615      1.00000
      8       5.2859     -0.00000
      9       5.8703     -0.00000
     10       8.3793     -0.00000
     11       8.5001     -0.00000
     12      10.5137      0.00000
     13      11.0777      0.00000
     14      12.2603      0.00000
     15      12.3865      0.00000
     16      12.8594      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4040      1.00000
      2      -9.4780      1.00000
      3      -8.0406      1.00000
      4      -6.1055      1.00000
      5      -3.5672      1.00000
      6      -0.9515      1.00000
      7       2.4615      1.00000
      8       5.2859     -0.00000
      9       5.8703     -0.00000
     10       8.3793     -0.00000
     11       8.5001     -0.00000
     12      10.5137      0.00000
     13      11.0777      0.00000
     14      12.2603      0.00000
     15      12.3865      0.00000
     16      12.8594      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5727      1.00000
      2      -7.6448      1.00000
      3      -6.1952      1.00000
      4      -4.2481      1.00000
      5      -1.6862      1.00000
      6       0.8518      1.00000
      7       3.7548     -0.00137
      8       4.5934     -0.00000
      9       5.3613     -0.00000
     10       6.5189     -0.00000
     11       7.0624     -0.00000
     12       7.4412     -0.00000
     13       8.3191     -0.00000
     14       9.8817      0.00000
     15      10.1113      0.00000
     16      10.5007      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5727      1.00000
      2      -7.6448      1.00000
      3      -6.1952      1.00000
      4      -4.2480      1.00000
      5      -1.6862      1.00000
      6       0.8518      1.00000
      7       3.7548     -0.00137
      8       4.5934     -0.00000
      9       5.3613     -0.00000
     10       6.5189     -0.00000
     11       7.0624     -0.00000
     12       7.4412     -0.00000
     13       8.3191     -0.00000
     14       9.8817      0.00000
     15      10.1113      0.00000
     16      10.5007      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5727      1.00000
      2      -7.6448      1.00000
      3      -6.1952      1.00000
      4      -4.2480      1.00000
      5      -1.6862      1.00000
      6       0.8518      1.00000
      7       3.7548     -0.00137
      8       4.5934     -0.00000
      9       5.3613     -0.00000
     10       6.5189     -0.00000
     11       7.0624     -0.00000
     12       7.4412     -0.00000
     13       8.3191     -0.00000
     14       9.8817      0.00000
     15      10.1113      0.00000
     16      10.5007      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5104      1.00000
      2      -4.5826      1.00000
      3      -3.1236      1.00000
      4      -1.2798      1.00000
      5      -1.1939      1.00000
      6      -0.3326      1.00000
      7       1.0528      1.00000
      8       1.8981      1.00000
      9       3.2811      0.41743
     10       3.9979     -0.00000
     11       5.6856     -0.00000
     12       7.0937     -0.00000
     13       7.9183     -0.00000
     14       9.4917      0.00000
     15       9.9434      0.00000
     16      10.2298      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5104      1.00000
      2      -4.5826      1.00000
      3      -3.1236      1.00000
      4      -1.2798      1.00000
      5      -1.1939      1.00000
      6      -0.3326      1.00000
      7       1.0528      1.00000
      8       1.8981      1.00000
      9       3.2811      0.41738
     10       3.9979     -0.00000
     11       5.6856     -0.00000
     12       7.0937     -0.00000
     13       7.9184     -0.00000
     14       9.4917      0.00000
     15       9.9434      0.00000
     16      10.2301      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5104      1.00000
      2      -4.5826      1.00000
      3      -3.1236      1.00000
      4      -1.2798      1.00000
      5      -1.1939      1.00000
      6      -0.3326      1.00000
      7       1.0528      1.00000
      8       1.8981      1.00000
      9       3.2811      0.41743
     10       3.9979     -0.00000
     11       5.6856     -0.00000
     12       7.0937     -0.00000
     13       7.9184     -0.00000
     14       9.4918      0.00000
     15       9.9434      0.00000
     16      10.2629      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1836      1.00000
      2      -8.2564      1.00000
      3      -6.8111      1.00000
      4      -4.8673      1.00000
      5      -2.3083      1.00000
      6       0.2619      1.00000
      7       3.5996     -0.01909
      8       6.1502     -0.00000
      9       6.8188     -0.00000
     10       7.7320     -0.00000
     11       7.8535     -0.00000
     12       8.3961     -0.00000
     13       8.5831     -0.00000
     14       9.4897      0.00000
     15       9.6702      0.00000
     16       9.7255      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1836      1.00000
      2      -8.2564      1.00000
      3      -6.8111      1.00000
      4      -4.8673      1.00000
      5      -2.3083      1.00000
      6       0.2619      1.00000
      7       3.5996     -0.01909
      8       6.1502     -0.00000
      9       6.8188     -0.00000
     10       7.7320     -0.00000
     11       7.8535     -0.00000
     12       8.3961     -0.00000
     13       8.5831     -0.00000
     14       9.4897      0.00000
     15       9.6700      0.00000
     16       9.7255      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1836      1.00000
      2      -8.2564      1.00000
      3      -6.8111      1.00000
      4      -4.8673      1.00000
      5      -2.3083      1.00000
      6       0.2619      1.00000
      7       3.5996     -0.01909
      8       6.1502     -0.00000
      9       6.8188     -0.00000
     10       7.7320     -0.00000
     11       7.8535     -0.00000
     12       8.3961     -0.00000
     13       8.5831     -0.00000
     14       9.4897      0.00000
     15       9.6701      0.00000
     16       9.7335      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7385      1.00000
      2      -5.8097      1.00000
      3      -4.3506      1.00000
      4      -2.4046      1.00000
      5       0.0975      1.00000
      6       1.7085      1.00000
      7       2.4908      1.00000
      8       3.1508      0.89161
      9       4.3085     -0.00000
     10       5.5021     -0.00000
     11       6.0034     -0.00000
     12       6.3281     -0.00000
     13       7.0189     -0.00000
     14       8.1217     -0.00000
     15       8.5290     -0.00000
     16       8.9673      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7385      1.00000
      2      -5.8097      1.00000
      3      -4.3505      1.00000
      4      -2.4046      1.00000
      5       0.0975      1.00000
      6       1.7085      1.00000
      7       2.4908      1.00000
      8       3.1508      0.89153
      9       4.3085     -0.00000
     10       5.5021     -0.00000
     11       6.0035     -0.00000
     12       6.3281     -0.00000
     13       7.0189     -0.00000
     14       8.1215     -0.00000
     15       8.5417     -0.00000
     16       8.9673      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7385      1.00000
      2      -5.8097      1.00000
      3      -4.3506      1.00000
      4      -2.4046      1.00000
      5       0.0975      1.00000
      6       1.7086      1.00000
      7       2.4908      1.00000
      8       3.1508      0.89157
      9       4.3085     -0.00000
     10       5.5021     -0.00000
     11       6.0034     -0.00000
     12       6.3281     -0.00000
     13       7.0189     -0.00000
     14       8.1215     -0.00000
     15       8.5353     -0.00000
     16       8.9673      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7385      1.00000
      2      -5.8097      1.00000
      3      -4.3506      1.00000
      4      -2.4046      1.00000
      5       0.0975      1.00000
      6       1.7086      1.00000
      7       2.4908      1.00000
      8       3.1508      0.89161
      9       4.3085     -0.00000
     10       5.5021     -0.00000
     11       6.0034     -0.00000
     12       6.3281     -0.00000
     13       7.0189     -0.00000
     14       8.1216     -0.00000
     15       8.5444     -0.00000
     16       8.9673      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7385      1.00000
      2      -5.8097      1.00000
      3      -4.3506      1.00000
      4      -2.4046      1.00000
      5       0.0975      1.00000
      6       1.7086      1.00000
      7       2.4908      1.00000
      8       3.1508      0.89158
      9       4.3085     -0.00000
     10       5.5021     -0.00000
     11       6.0034     -0.00000
     12       6.3281     -0.00000
     13       7.0189     -0.00000
     14       8.1215     -0.00000
     15       8.5285     -0.00000
     16       8.9674      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7385      1.00000
      2      -5.8097      1.00000
      3      -4.3505      1.00000
      4      -2.4046      1.00000
      5       0.0975      1.00000
      6       1.7085      1.00000
      7       2.4908      1.00000
      8       3.1508      0.89153
      9       4.3085     -0.00000
     10       5.5021     -0.00000
     11       6.0035     -0.00000
     12       6.3281     -0.00000
     13       7.0189     -0.00000
     14       8.1217     -0.00000
     15       8.5293     -0.00000
     16       8.9674      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0800      1.00000
      2      -3.0347      1.00000
      3      -2.1563      1.00000
      4      -2.1391      1.00000
      5      -0.9432      1.00000
      6      -0.5195      1.00000
      7       1.0766      1.00000
      8       1.8083      1.00000
      9       3.8098     -0.00037
     10       3.9811     -0.00000
     11       5.2082     -0.00000
     12       6.1290     -0.00000
     13       6.3187     -0.00000
     14       6.7941     -0.00000
     15       7.8007     -0.00000
     16       9.0726      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0800      1.00000
      2      -3.0347      1.00000
      3      -2.1563      1.00000
      4      -2.1391      1.00000
      5      -0.9432      1.00000
      6      -0.5195      1.00000
      7       1.0766      1.00000
      8       1.8083      1.00000
      9       3.8098     -0.00037
     10       3.9811     -0.00000
     11       5.2082     -0.00000
     12       6.1290     -0.00000
     13       6.3187     -0.00000
     14       6.7941     -0.00000
     15       7.8007     -0.00000
     16       9.0716      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0800      1.00000
      2      -3.0347      1.00000
      3      -2.1563      1.00000
      4      -2.1391      1.00000
      5      -0.9432      1.00000
      6      -0.5195      1.00000
      7       1.0766      1.00000
      8       1.8083      1.00000
      9       3.8098     -0.00037
     10       3.9811     -0.00000
     11       5.2082     -0.00000
     12       6.1290     -0.00000
     13       6.3187     -0.00000
     14       6.7941     -0.00000
     15       7.8007     -0.00000
     16       9.0725      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6723      1.00000
      2      -2.7539      1.00000
      3      -1.3177      1.00000
      4       0.4329      1.00000
      5       0.5906      1.00000
      6       0.6108      1.00000
      7       1.3396      1.00000
      8       1.5312      1.00000
      9       2.7222      1.00045
     10       2.8219      1.00395
     11       4.1339     -0.00000
     12       4.8814     -0.00000
     13       5.5368     -0.00000
     14       5.7930     -0.00000
     15       7.5204     -0.00000
     16       7.5543     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6723      1.00000
      2      -2.7539      1.00000
      3      -1.3177      1.00000
      4       0.4329      1.00000
      5       0.5906      1.00000
      6       0.6108      1.00000
      7       1.3396      1.00000
      8       1.5312      1.00000
      9       2.7222      1.00045
     10       2.8219      1.00395
     11       4.1339     -0.00000
     12       4.8814     -0.00000
     13       5.5368     -0.00000
     14       5.7930     -0.00000
     15       7.5204     -0.00000
     16       7.5543     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6723      1.00000
      2      -2.7539      1.00000
      3      -1.3177      1.00000
      4       0.4329      1.00000
      5       0.5906      1.00000
      6       0.6108      1.00000
      7       1.3396      1.00000
      8       1.5312      1.00000
      9       2.7222      1.00045
     10       2.8219      1.00395
     11       4.1339     -0.00000
     12       4.8814     -0.00000
     13       5.5368     -0.00000
     14       5.7930     -0.00000
     15       7.5204     -0.00000
     16       7.5543     -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   5.469   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  15.760   0.000   0.000
 -0.010  -0.016   0.000   5.469   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
115.533 -61.712  -0.000   0.094  -0.000   0.000  -0.053   0.000
-61.712  32.964   0.000  -0.058   0.000  -0.000   0.029  -0.000
 -0.000   0.000   2.135   0.000  -0.000  -0.331  -0.000   0.000
  0.094  -0.058   0.000   1.651  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.135   0.000   0.000  -0.331
  0.000  -0.000  -0.331  -0.000   0.000   0.051   0.000  -0.000
 -0.053   0.029  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.331  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -2.179   1.151   0.000   0.366  -0.000  -0.000  -0.052   0.000
  1.151  -0.608  -0.000  -0.194   0.000   0.000   0.027  -0.000
  0.000  -0.000  -0.022  -0.000  -0.000   0.003   0.000   0.000
  0.366  -0.194  -0.000  -0.033  -0.000   0.000   0.005  -0.000
 -0.000   0.000  -0.000  -0.000  -0.022   0.000  -0.000   0.003
 -0.000   0.000   0.003   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   0.003  -0.000   0.000  -0.001


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     44.9167: real time     45.2742
    FORNL :  cpu time      0.3924: real time      0.3981
    FORCOR:  cpu time      1.9521: 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
 -----------------------------------------------------------------------------------------------
   -.730E-05 -.799E-05 0.186E+03   0.440E-13 0.277E-13 -.184E+03   0.588E-05 0.844E-05 -.152E+01
   0.770E-05 -.813E-05 0.934E+02   0.510E-14 0.498E-14 -.938E+02   -.558E-05 0.914E-05 0.455E+00
   -.739E-06 -.393E-05 0.111E+01   -.155E-12 -.889E-13 -.108E+01   0.110E-05 0.303E-05 -.105E+00
   -.200E-04 -.796E-05 -.923E+02   0.151E-12 0.938E-13 0.929E+02   0.180E-04 0.948E-05 -.664E+00
   0.321E-05 -.950E-05 -.188E+03   -.551E-13 -.345E-13 0.186E+03   -.865E-07 0.123E-04 0.184E+01
 -----------------------------------------------------------------------------------------------
   -.180E-04 -.396E-04 -.812E-02   -.971E-14 0.313E-14 0.000E+00   0.193E-04 0.423E-04 0.783E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000001      0.185239
      0.00000      0.00000      2.33311         0.000001     -0.000000     -0.023198
      1.42873      0.82488      4.64198        -0.000000     -0.000002     -0.070171
      2.85746      1.64976      6.93119        -0.000003      0.000001     -0.071980
      0.00000      0.00000      9.20917         0.000003      0.000002     -0.019891
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000004     -0.000364


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93228447 eV

  energy  without entropy=      -13.93232662  energy(sigma->0) =      -13.93229852
 
 d Force = 0.3495309E-02[ 0.297E-02, 0.402E-02]  d Energy = 0.7033211E-02-0.354E-02
 d Force =-0.7044037E+01[-0.706E+01,-0.703E+01]  d Ewald  =-0.7044038E+01 0.163E-05


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


    POTLOK:  cpu time      1.9605: real time      1.9725


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.507E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  19.7529
 eigenvalue spectrum of G is 19.7529


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


    WAVPRE:  cpu time      0.0060: real time      0.1449
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0307: real time      0.0308
    POTLOK:  cpu time      1.9614: real time      1.9739
    EDDIAG:  cpu time     66.1494: real time     66.7333
    CHARGE:  cpu time      0.1280: real time      0.1294
 writing wavefunctions
     LOOP+:  cpu time   5084.5875: real time   5131.0362


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


    POTLOK:  cpu time      0.7214: real time      0.7275
    SETDIJ:  cpu time      1.2351: real time      1.2406
    TRIAL :  cpu time     65.8291: real time     66.4359
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.9206: real time     68.5412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5437691E-01  (-0.2670542E-01)
 number of electron      15.0000000 magnetization      -0.2730146
 augmentation part       -0.0001360 magnetization      -0.0000569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -742.13415323
  -exchange      EXHF   =        33.58773671
  -V(xc)+E(xc)   XCENC  =       -83.46012927
  PAW double counting   =     99428.54542671   -99327.60215358
  entropy T*S    EENTRO =         0.00005273
  eigenvalues    EBANDS =       -38.59141074
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87790115 eV

  energy without entropy =      -13.87795388  energy(sigma->0) =      -13.87791872
  exchange ACFDT corr.  =        -0.00376124  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7282
    SETDIJ:  cpu time      1.2457: real time      1.2515
    TRIAL :  cpu time     65.7925: real time     66.4002
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1291: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.8916: real time     68.5127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2039243E-01  (-0.1938252E-01)
 number of electron      15.0000000 magnetization      -0.2732696
 augmentation part       -0.0000046 magnetization      -0.0000294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -744.63961086
  -exchange      EXHF   =        33.60076199
  -V(xc)+E(xc)   XCENC  =       -83.45575854
  PAW double counting   =     99410.00183684   -99309.05891167
  entropy T*S    EENTRO =         0.00000365
  eigenvalues    EBANDS =       -36.12331690
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89829357 eV

  energy without entropy =      -13.89829723  energy(sigma->0) =      -13.89829479
  exchange ACFDT corr.  =        -0.00365849  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7278
    SETDIJ:  cpu time      1.2470: real time      1.2527
    TRIAL :  cpu time     65.5642: real time     66.1725
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1283: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     67.6637: real time     68.2852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1523055E-01  (-0.1320437E-01)
 number of electron      15.0000000 magnetization      -0.2735166
 augmentation part        0.0001431 magnetization      -0.0000069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -746.06105092
  -exchange      EXHF   =        33.61155905
  -V(xc)+E(xc)   XCENC  =       -83.45227395
  PAW double counting   =     99400.36116507   -99299.41835309
  entropy T*S    EENTRO =        -0.00001107
  eigenvalues    EBANDS =       -34.73122678
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.91352413 eV

  energy without entropy =      -13.91351305  energy(sigma->0) =      -13.91352044
  exchange ACFDT corr.  =        -0.00383746  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7291
    SETDIJ:  cpu time      1.2408: real time      1.2461
    TRIAL :  cpu time     65.6707: real time     66.2759
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1290: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.7654: real time     68.3839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1036147E-01  (-0.7246725E-02)
 number of electron      15.0000000 magnetization      -0.2737653
 augmentation part        0.0002853 magnetization       0.0000109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -745.70093643
  -exchange      EXHF   =        33.61526924
  -V(xc)+E(xc)   XCENC  =       -83.45129149
  PAW double counting   =     99418.27514847   -99317.33215938
  entropy T*S    EENTRO =        -0.00001854
  eigenvalues    EBANDS =       -35.10655777
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92388560 eV

  energy without entropy =      -13.92386706  energy(sigma->0) =      -13.92387942
  exchange ACFDT corr.  =        -0.00388504  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7277
    SETDIJ:  cpu time      1.2415: real time      1.2469
    TRIAL :  cpu time     65.7665: real time     66.3671
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     67.8601: real time     68.4737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5381069E-02  (-0.3592251E-02)
 number of electron      15.0000000 magnetization      -0.2739929
 augmentation part        0.0004148 magnetization       0.0000254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -744.94416440
  -exchange      EXHF   =        33.61516044
  -V(xc)+E(xc)   XCENC  =       -83.45155264
  PAW double counting   =     99474.69283963   -99373.74956000
  entropy T*S    EENTRO =        -0.00002529
  eigenvalues    EBANDS =       -35.86862399
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92926667 eV

  energy without entropy =      -13.92924138  energy(sigma->0) =      -13.92925824
  exchange ACFDT corr.  =        -0.00381797  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7279
    SETDIJ:  cpu time      1.2406: real time      1.2459
    TRIAL :  cpu time     65.7501: real time     66.3516
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1291: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     67.8436: real time     68.4581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2800882E-02  (-0.2211179E-02)
 number of electron      15.0000000 magnetization      -0.2741810
 augmentation part        0.0005292 magnetization       0.0000366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -744.80746156
  -exchange      EXHF   =        33.61476892
  -V(xc)+E(xc)   XCENC  =       -83.45177904
  PAW double counting   =     99569.86093184   -99468.91751298
  entropy T*S    EENTRO =        -0.00002455
  eigenvalues    EBANDS =       -36.00764227
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93206755 eV

  energy without entropy =      -13.93204300  energy(sigma->0) =      -13.93205937
  exchange ACFDT corr.  =        -0.00382090  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7289
    SETDIJ:  cpu time      1.2427: real time      1.2480
    TRIAL :  cpu time     65.7948: real time     66.3979
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1276: real time      0.1289
    --------------------------------------------
      LOOP:  cpu time     67.8899: real time     68.5059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1663949E-02  (-0.1094754E-02)
 number of electron      15.0000000 magnetization      -0.2743507
 augmentation part        0.0006257 magnetization       0.0000441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -745.09146705
  -exchange      EXHF   =        33.61474989
  -V(xc)+E(xc)   XCENC  =       -83.45179804
  PAW double counting   =     99688.26678938   -99587.32324521
  entropy T*S    EENTRO =        -0.00001710
  eigenvalues    EBANDS =       -35.72538874
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93373150 eV

  energy without entropy =      -13.93371440  energy(sigma->0) =      -13.93372580
  exchange ACFDT corr.  =        -0.00382513  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7279
    SETDIJ:  cpu time      1.2437: real time      1.2491
    TRIAL :  cpu time     65.8520: real time     66.4565
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1283: real time      0.1297
    --------------------------------------------
      LOOP:  cpu time     67.9486: real time     68.5661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8478637E-03  (-0.7117052E-03)
 number of electron      15.0000000 magnetization      -0.2745147
 augmentation part        0.0007046 magnetization       0.0000485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -745.23386356
  -exchange      EXHF   =        33.61454264
  -V(xc)+E(xc)   XCENC  =       -83.45188526
  PAW double counting   =     99813.36317732   -99712.41966626
  entropy T*S    EENTRO =        -0.00000625
  eigenvalues    EBANDS =       -35.58351997
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93457936 eV

  energy without entropy =      -13.93457311  energy(sigma->0) =      -13.93457728
  exchange ACFDT corr.  =        -0.00382229  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7210: real time      0.7270
    SETDIJ:  cpu time      1.2433: real time      1.2486
    TRIAL :  cpu time     65.8220: real time     66.4201
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.9175: real time     68.5283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5758306E-03  (-0.4148706E-03)
 number of electron      15.0000000 magnetization      -0.2746610
 augmentation part        0.0007702 magnetization       0.0000516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -745.11679299
  -exchange      EXHF   =        33.61411158
  -V(xc)+E(xc)   XCENC  =       -83.45208592
  PAW double counting   =     99935.68287491   -99834.73944881
  entropy T*S    EENTRO =         0.00000655
  eigenvalues    EBANDS =       -35.70046054
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93515519 eV

  energy without entropy =      -13.93516174  energy(sigma->0) =      -13.93515738
  exchange ACFDT corr.  =        -0.00381224  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7280
    SETDIJ:  cpu time      1.2456: real time      1.2510
    TRIAL :  cpu time     65.5573: real time     66.1557
    CORREC:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1287: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     67.6555: real time     68.2669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3204788E-03  (-0.2059853E-03)
 number of electron      15.0000000 magnetization      -0.2747895
 augmentation part        0.0008277 magnetization       0.0000540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -744.98490947
  -exchange      EXHF   =        33.61393917
  -V(xc)+E(xc)   XCENC  =       -83.45220229
  PAW double counting   =    100053.49647283   -99952.55317810
  entropy T*S    EENTRO =         0.00001737
  eigenvalues    EBANDS =       -35.83225719
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93547567 eV

  energy without entropy =      -13.93549305  energy(sigma->0) =      -13.93548146
  exchange ACFDT corr.  =        -0.00379988  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7285
    SETDIJ:  cpu time      1.2400: real time      1.2453
    TRIAL :  cpu time     65.6227: real time     66.2220
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1287: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     67.7159: real time     68.3282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1598346E-03  (-0.1044848E-03)
 number of electron      15.0000000 magnetization      -0.2749073
 augmentation part        0.0008775 magnetization       0.0000559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -744.99564352
  -exchange      EXHF   =        33.61421081
  -V(xc)+E(xc)   XCENC  =       -83.45213739
  PAW double counting   =    100166.20770707  -100065.26447710
  entropy T*S    EENTRO =         0.00002473
  eigenvalues    EBANDS =       -35.82196559
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93563551 eV

  energy without entropy =      -13.93566023  energy(sigma->0) =      -13.93564375
  exchange ACFDT corr.  =        -0.00379068  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7275
    SETDIJ:  cpu time      1.2454: real time      1.2509
    TRIAL :  cpu time     65.6950: real time     66.2967
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     67.7924: real time     68.4070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7806033E-04  (-0.4474991E-04)
 number of electron      15.0000000 magnetization      -0.2750126
 augmentation part        0.0009175 magnetization       0.0000575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -745.08248135
  -exchange      EXHF   =        33.61461210
  -V(xc)+E(xc)   XCENC  =       -83.45200738
  PAW double counting   =    100267.82822826  -100166.88508776
  entropy T*S    EENTRO =         0.00003171
  eigenvalues    EBANDS =       -35.73565500
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93571357 eV

  energy without entropy =      -13.93574528  energy(sigma->0) =      -13.93572414
  exchange ACFDT corr.  =        -0.00378533  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7276
    SETDIJ:  cpu time      1.2416: real time      1.2469
    TRIAL :  cpu time     65.6488: real time     66.2525
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1295: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     67.7440: real time     68.3602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3266487E-04  (-0.2355000E-04)
 number of electron      15.0000000 magnetization      -0.2751031
 augmentation part        0.0009475 magnetization       0.0000585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -745.12575328
  -exchange      EXHF   =        33.61479508
  -V(xc)+E(xc)   XCENC  =       -83.45194864
  PAW double counting   =    100352.00354459  -100251.06043510
  entropy T*S    EENTRO =         0.00004040
  eigenvalues    EBANDS =       -35.69263344
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93574623 eV

  energy without entropy =      -13.93578663  energy(sigma->0) =      -13.93575970
  exchange ACFDT corr.  =        -0.00378038  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7281
    SETDIJ:  cpu time      1.2444: real time      1.2497
    TRIAL :  cpu time     65.3833: real time     65.9753
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     67.4801: real time     68.0850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1845400E-04  (-0.1402574E-04)
 number of electron      15.0000000 magnetization      -0.2751824
 augmentation part        0.0009689 magnetization       0.0000592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -745.10228671
  -exchange      EXHF   =        33.61473832
  -V(xc)+E(xc)   XCENC  =       -83.45197794
  PAW double counting   =    100418.21146100  -100317.26835829
  entropy T*S    EENTRO =         0.00004941
  eigenvalues    EBANDS =       -35.71603431
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93576469 eV

  energy without entropy =      -13.93581409  energy(sigma->0) =      -13.93578116
  exchange ACFDT corr.  =        -0.00377389  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7281
    SETDIJ:  cpu time      1.2380: real time      1.2434
    TRIAL :  cpu time     65.8824: real time     66.4895
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1292: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     67.9737: real time     68.5937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1075299E-04  (-0.8439979E-05)
 number of electron      15.0000000 magnetization      -0.2752537
 augmentation part        0.0009833 magnetization       0.0000597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -745.06714550
  -exchange      EXHF   =        33.61463852
  -V(xc)+E(xc)   XCENC  =       -83.45202456
  PAW double counting   =    100469.32524474  -100368.38216577
  entropy T*S    EENTRO =         0.00005743
  eigenvalues    EBANDS =       -35.75102513
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93577544 eV

  energy without entropy =      -13.93583287  energy(sigma->0) =      -13.93579458
  exchange ACFDT corr.  =        -0.00376708  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7281
    SETDIJ:  cpu time      1.2412: real time      1.2466
    TRIAL :  cpu time     65.4576: real time     66.0535
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     65.7286: real time     66.3052
    CHARGE:  cpu time      0.1282: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time    133.2800: real time    134.4654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7020644E-05  (-0.6075934E-05)
 number of electron      15.0000000 magnetization      -0.2753170
 augmentation part        0.0009924 magnetization       0.0000600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       447.19526859
  -Hartree energ DENC   =      -745.06124389
  -exchange      EXHF   =        33.61469471
  -V(xc)+E(xc)   XCENC  =       -83.45203981
  PAW double counting   =    100508.39921228  -100407.45613428
  entropy T*S    EENTRO =         0.00006482
  eigenvalues    EBANDS =       -35.75691842
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93578246 eV

  energy without entropy =      -13.93584728  energy(sigma->0) =      -13.93580407
  exchange ACFDT corr.  =        -0.00376114  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1179


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7977       2 -69.7031       3 -69.8091       4 -69.7061       5 -69.7804
 
 
 
 E-fermi :   3.2396     XC(G=0):  -5.0852     alpha+bet : -8.9779

 Fermi energy:         3.2396339380

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9906      1.00000
      2      -9.9890      1.00000
      3      -8.5830      1.00000
      4      -6.6274      1.00000
      5      -4.0781      1.00000
      6      -1.3820      1.00000
      7       1.9674      1.00000
      8       4.8559     -0.00000
      9       5.4021     -0.00000
     10       7.9692     -0.00000
     11       8.1063     -0.00000
     12      11.9507      0.00000
     13      12.2891      0.00000
     14      15.9423      0.00000
     15      15.9534      0.00000
     16      15.9936      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3796      1.00000
      2      -9.3759      1.00000
      3      -7.9667      1.00000
      4      -6.0043      1.00000
      5      -3.4401      1.00000
      6      -0.7592      1.00000
      7       2.5894      1.00002
      8       5.3852     -0.00000
      9       5.9123     -0.00000
     10       8.4328     -0.00000
     11       8.5612     -0.00000
     12      10.5324      0.00000
     13      11.1662      0.00000
     14      12.3144      0.00000
     15      12.4539      0.00000
     16      12.9200      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3796      1.00000
      2      -9.3759      1.00000
      3      -7.9667      1.00000
      4      -6.0043      1.00000
      5      -3.4401      1.00000
      6      -0.7592      1.00000
      7       2.5894      1.00002
      8       5.3852     -0.00000
      9       5.9123     -0.00000
     10       8.4328     -0.00000
     11       8.5612     -0.00000
     12      10.5324      0.00000
     13      11.1662      0.00000
     14      12.3144      0.00000
     15      12.4539      0.00000
     16      12.9200      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3796      1.00000
      2      -9.3759      1.00000
      3      -7.9667      1.00000
      4      -6.0043      1.00000
      5      -3.4401      1.00000
      6      -0.7592      1.00000
      7       2.5894      1.00002
      8       5.3852     -0.00000
      9       5.9123     -0.00000
     10       8.4328     -0.00000
     11       8.5612     -0.00000
     12      10.5324      0.00000
     13      11.1662      0.00000
     14      12.3144      0.00000
     15      12.4539      0.00000
     16      12.9200      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5453      1.00000
      2      -7.5348      1.00000
      3      -6.1169      1.00000
      4      -4.1388      1.00000
      5      -1.5563      1.00000
      6       1.0439      1.00000
      7       3.8155     -0.00018
      8       4.7351     -0.00000
      9       5.5032     -0.00000
     10       6.5915     -0.00000
     11       7.1651     -0.00000
     12       7.4950     -0.00000
     13       8.4151     -0.00000
     14       9.9396      0.00000
     15      10.2042      0.00000
     16      10.5715      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5453      1.00000
      2      -7.5348      1.00000
      3      -6.1169      1.00000
      4      -4.1388      1.00000
      5      -1.5563      1.00000
      6       1.0439      1.00000
      7       3.8155     -0.00018
      8       4.7351     -0.00000
      9       5.5032     -0.00000
     10       6.5915     -0.00000
     11       7.1651     -0.00000
     12       7.4950     -0.00000
     13       8.4151     -0.00000
     14       9.9396      0.00000
     15      10.2042      0.00000
     16      10.5716      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5453      1.00000
      2      -7.5348      1.00000
      3      -6.1169      1.00000
      4      -4.1388      1.00000
      5      -1.5563      1.00000
      6       1.0439      1.00000
      7       3.8155     -0.00018
      8       4.7351     -0.00000
      9       5.5032     -0.00000
     10       6.5915     -0.00000
     11       7.1651     -0.00000
     12       7.4950     -0.00000
     13       8.4151     -0.00000
     14       9.9396      0.00000
     15      10.2042      0.00000
     16      10.5715      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4772      1.00000
      2      -4.4569      1.00000
      3      -3.0406      1.00000
      4      -1.2077      1.00000
      5      -1.1250      1.00000
      6      -0.2066      1.00000
      7       1.1255      1.00000
      8       2.0918      1.00000
      9       3.4237     -0.01502
     10       4.2117     -0.00000
     11       5.8163     -0.00000
     12       7.2223     -0.00000
     13       8.0743     -0.00000
     14       9.5792      0.00000
     15       9.9898      0.00000
     16      10.5516      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4772      1.00000
      2      -4.4569      1.00000
      3      -3.0406      1.00000
      4      -1.2077      1.00000
      5      -1.1250      1.00000
      6      -0.2066      1.00000
      7       1.1255      1.00000
      8       2.0918      1.00000
      9       3.4237     -0.01502
     10       4.2117     -0.00000
     11       5.8163     -0.00000
     12       7.2223     -0.00000
     13       8.0743     -0.00000
     14       9.5792      0.00000
     15       9.9898      0.00000
     16      10.4921      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4772      1.00000
      2      -4.4569      1.00000
      3      -3.0406      1.00000
      4      -1.2077      1.00000
      5      -1.1250      1.00000
      6      -0.2066      1.00000
      7       1.1255      1.00000
      8       2.0918      1.00000
      9       3.4237     -0.01502
     10       4.2117     -0.00000
     11       5.8163     -0.00000
     12       7.2223     -0.00000
     13       8.0743     -0.00000
     14       9.5792      0.00000
     15       9.9899      0.00000
     16      10.4162      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1573      1.00000
      2      -8.1494      1.00000
      3      -6.7342      1.00000
      4      -4.7605      1.00000
      5      -2.1768      1.00000
      6       0.4641      1.00000
      7       3.7273     -0.00153
      8       6.2516     -0.00000
      9       6.8480     -0.00000
     10       7.7615     -0.00000
     11       7.8748     -0.00000
     12       8.5129     -0.00000
     13       8.7100      0.00000
     14       9.5330      0.00000
     15       9.7477      0.00000
     16       9.8019      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1573      1.00000
      2      -8.1494      1.00000
      3      -6.7342      1.00000
      4      -4.7605      1.00000
      5      -2.1768      1.00000
      6       0.4641      1.00000
      7       3.7273     -0.00153
      8       6.2516     -0.00000
      9       6.8480     -0.00000
     10       7.7615     -0.00000
     11       7.8748     -0.00000
     12       8.5129     -0.00000
     13       8.7100      0.00000
     14       9.5330      0.00000
     15       9.7477      0.00000
     16       9.7963      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1573      1.00000
      2      -8.1494      1.00000
      3      -6.7342      1.00000
      4      -4.7605      1.00000
      5      -2.1768      1.00000
      6       0.4641      1.00000
      7       3.7273     -0.00153
      8       6.2516     -0.00000
      9       6.8480     -0.00000
     10       7.7615     -0.00000
     11       7.8748     -0.00000
     12       8.5129     -0.00000
     13       8.7100      0.00000
     14       9.5330      0.00000
     15       9.7478      0.00000
     16       9.8020      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7088      1.00000
      2      -5.6929      1.00000
      3      -4.2708      1.00000
      4      -2.2950      1.00000
      5       0.2104      1.00000
      6       1.7350      1.00000
      7       2.5886      1.00002
      8       3.4361     -0.02316
      9       4.3971     -0.00000
     10       5.5614     -0.00000
     11       6.1042     -0.00000
     12       6.4548     -0.00000
     13       7.1310     -0.00000
     14       8.1873     -0.00000
     15       8.6497     -0.00000
     16       9.0176      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7088      1.00000
      2      -5.6929      1.00000
      3      -4.2708      1.00000
      4      -2.2950      1.00000
      5       0.2104      1.00000
      6       1.7350      1.00000
      7       2.5886      1.00002
      8       3.4361     -0.02316
      9       4.3971     -0.00000
     10       5.5614     -0.00000
     11       6.1042     -0.00000
     12       6.4548     -0.00000
     13       7.1310     -0.00000
     14       8.1869     -0.00000
     15       8.6521     -0.00000
     16       9.0177      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7088      1.00000
      2      -5.6929      1.00000
      3      -4.2708      1.00000
      4      -2.2950      1.00000
      5       0.2104      1.00000
      6       1.7350      1.00000
      7       2.5886      1.00002
      8       3.4361     -0.02316
      9       4.3971     -0.00000
     10       5.5614     -0.00000
     11       6.1042     -0.00000
     12       6.4548     -0.00000
     13       7.1310     -0.00000
     14       8.1867     -0.00000
     15       8.6599     -0.00000
     16       9.0177      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7088      1.00000
      2      -5.6929      1.00000
      3      -4.2708      1.00000
      4      -2.2950      1.00000
      5       0.2104      1.00000
      6       1.7350      1.00000
      7       2.5886      1.00002
      8       3.4361     -0.02316
      9       4.3971     -0.00000
     10       5.5614     -0.00000
     11       6.1042     -0.00000
     12       6.4548     -0.00000
     13       7.1310     -0.00000
     14       8.1869     -0.00000
     15       8.6500     -0.00000
     16       9.0176      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7088      1.00000
      2      -5.6929      1.00000
      3      -4.2708      1.00000
      4      -2.2950      1.00000
      5       0.2104      1.00000
      6       1.7350      1.00000
      7       2.5886      1.00002
      8       3.4361     -0.02316
      9       4.3971     -0.00000
     10       5.5614     -0.00000
     11       6.1042     -0.00000
     12       6.4548     -0.00000
     13       7.1310     -0.00000
     14       8.1868     -0.00000
     15       8.6495     -0.00000
     16       9.0177      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7088      1.00000
      2      -5.6929      1.00000
      3      -4.2708      1.00000
      4      -2.2950      1.00000
      5       0.2104      1.00000
      6       1.7350      1.00000
      7       2.5886      1.00002
      8       3.4361     -0.02316
      9       4.3971     -0.00000
     10       5.5614     -0.00000
     11       6.1042     -0.00000
     12       6.4548     -0.00000
     13       7.1310     -0.00000
     14       8.1873     -0.00000
     15       8.6515     -0.00000
     16       9.0176      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0426      1.00000
      2      -3.0057      1.00000
      3      -2.0314      1.00000
      4      -2.0042      1.00000
      5      -0.8682      1.00000
      6      -0.4388      1.00000
      7       1.1351      1.00000
      8       1.9959      1.00000
      9       3.9345     -0.00001
     10       4.0993     -0.00000
     11       5.2470     -0.00000
     12       6.2424     -0.00000
     13       6.5092     -0.00000
     14       6.9983     -0.00000
     15       7.8660     -0.00000
     16       9.2130      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0426      1.00000
      2      -3.0057      1.00000
      3      -2.0314      1.00000
      4      -2.0042      1.00000
      5      -0.8682      1.00000
      6      -0.4388      1.00000
      7       1.1351      1.00000
      8       1.9959      1.00000
      9       3.9345     -0.00001
     10       4.0993     -0.00000
     11       5.2470     -0.00000
     12       6.2424     -0.00000
     13       6.5092     -0.00000
     14       6.9983     -0.00000
     15       7.8660     -0.00000
     16       9.2130      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0426      1.00000
      2      -3.0057      1.00000
      3      -2.0314      1.00000
      4      -2.0042      1.00000
      5      -0.8682      1.00000
      6      -0.4388      1.00000
      7       1.1351      1.00000
      8       1.9959      1.00000
      9       3.9345     -0.00001
     10       4.0994     -0.00000
     11       5.2470     -0.00000
     12       6.2424     -0.00000
     13       6.5092     -0.00000
     14       6.9983     -0.00000
     15       7.8660     -0.00000
     16       9.2130      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6421      1.00000
      2      -2.6334      1.00000
      3      -1.2412      1.00000
      4       0.5175      1.00000
      5       0.6156      1.00000
      6       0.6373      1.00000
      7       1.4287      1.00000
      8       1.6424      1.00000
      9       2.7935      1.00356
     10       2.8993      1.01854
     11       4.3116     -0.00000
     12       4.9786     -0.00000
     13       5.6751     -0.00000
     14       5.9985     -0.00000
     15       7.6534     -0.00000
     16       7.6801     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6421      1.00000
      2      -2.6334      1.00000
      3      -1.2412      1.00000
      4       0.5175      1.00000
      5       0.6156      1.00000
      6       0.6373      1.00000
      7       1.4287      1.00000
      8       1.6424      1.00000
      9       2.7935      1.00356
     10       2.8993      1.01854
     11       4.3116     -0.00000
     12       4.9786     -0.00000
     13       5.6751     -0.00000
     14       5.9985     -0.00000
     15       7.6534     -0.00000
     16       7.6801     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6421      1.00000
      2      -2.6334      1.00000
      3      -1.2412      1.00000
      4       0.5175      1.00000
      5       0.6156      1.00000
      6       0.6373      1.00000
      7       1.4287      1.00000
      8       1.6424      1.00000
      9       2.7935      1.00356
     10       2.8993      1.01854
     11       4.3116     -0.00000
     12       4.9786     -0.00000
     13       5.6751     -0.00000
     14       5.9985     -0.00000
     15       7.6534     -0.00000
     16       7.6801     -0.00000
 Fermi energy:         3.2396339380

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0829      1.00000
      2     -10.1232      1.00000
      3      -8.6799      1.00000
      4      -6.7512      1.00000
      5      -4.1833      1.00000
      6      -1.5723      1.00000
      7       1.8793      1.00000
      8       4.7875     -0.00000
      9       5.3770     -0.00000
     10       7.9298     -0.00000
     11       8.0551     -0.00000
     12      11.8975      0.00000
     13      12.2488      0.00000
     14      15.8855      0.00000
     15      15.8981      0.00000
     16      15.9058      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4729      1.00000
      2      -9.5126      1.00000
      3      -8.0655      1.00000
      4      -6.1317      1.00000
      5      -3.5490      1.00000
      6      -0.9586      1.00000
      7       2.4982      1.00000
      8       5.3133     -0.00000
      9       5.8874     -0.00000
     10       8.3899     -0.00000
     11       8.5147     -0.00000
     12      10.4552      0.00000
     13      11.0470      0.00000
     14      12.2427      0.00000
     15      12.3935      0.00000
     16      12.8681      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4729      1.00000
      2      -9.5126      1.00000
      3      -8.0655      1.00000
      4      -6.1317      1.00000
      5      -3.5490      1.00000
      6      -0.9586      1.00000
      7       2.4982      1.00000
      8       5.3133     -0.00000
      9       5.8874     -0.00000
     10       8.3899     -0.00000
     11       8.5147     -0.00000
     12      10.4552      0.00000
     13      11.0470      0.00000
     14      12.2427      0.00000
     15      12.3935      0.00000
     16      12.8681      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4729      1.00000
      2      -9.5126      1.00000
      3      -8.0655      1.00000
      4      -6.1317      1.00000
      5      -3.5490      1.00000
      6      -0.9586      1.00000
      7       2.4982      1.00000
      8       5.3133     -0.00000
      9       5.8874     -0.00000
     10       8.3899     -0.00000
     11       8.5147     -0.00000
     12      10.4551      0.00000
     13      11.0470      0.00000
     14      12.2428      0.00000
     15      12.3935      0.00000
     16      12.8681      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6418      1.00000
      2      -7.6795      1.00000
      3      -6.2202      1.00000
      4      -4.2751      1.00000
      5      -1.6682      1.00000
      6       0.8440      1.00000
      7       3.7328     -0.00132
      8       4.5736     -0.00000
      9       5.3455     -0.00000
     10       6.4994     -0.00000
     11       7.0810     -0.00000
     12       7.4580     -0.00000
     13       8.2941     -0.00000
     14       9.8960      0.00000
     15      10.1287      0.00000
     16      10.5102      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6418      1.00000
      2      -7.6795      1.00000
      3      -6.2202      1.00000
      4      -4.2751      1.00000
      5      -1.6682      1.00000
      6       0.8440      1.00000
      7       3.7328     -0.00132
      8       4.5736     -0.00000
      9       5.3455     -0.00000
     10       6.4994     -0.00000
     11       7.0810     -0.00000
     12       7.4580     -0.00000
     13       8.2941     -0.00000
     14       9.8960      0.00000
     15      10.1287      0.00000
     16      10.5102      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6418      1.00000
      2      -7.6795      1.00000
      3      -6.2202      1.00000
      4      -4.2751      1.00000
      5      -1.6682      1.00000
      6       0.8440      1.00000
      7       3.7328     -0.00132
      8       4.5735     -0.00000
      9       5.3455     -0.00000
     10       6.4994     -0.00000
     11       7.0810     -0.00000
     12       7.4580     -0.00000
     13       8.2941     -0.00000
     14       9.8960      0.00000
     15      10.1287      0.00000
     16      10.5102      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5799      1.00000
      2      -4.6175      1.00000
      3      -3.1491      1.00000
      4      -1.3237      1.00000
      5      -1.2506      1.00000
      6      -0.3628      1.00000
      7       1.0411      1.00000
      8       1.9025      1.00000
      9       3.2551      0.43072
     10       3.9921     -0.00000
     11       5.7026     -0.00000
     12       7.1280     -0.00000
     13       7.9176     -0.00000
     14       9.5115      0.00000
     15       9.9601      0.00000
     16      10.1636      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5799      1.00000
      2      -4.6175      1.00000
      3      -3.1491      1.00000
      4      -1.3237      1.00000
      5      -1.2506      1.00000
      6      -0.3628      1.00000
      7       1.0411      1.00000
      8       1.9025      1.00000
      9       3.2551      0.43071
     10       3.9921     -0.00000
     11       5.7026     -0.00000
     12       7.1280     -0.00000
     13       7.9176     -0.00000
     14       9.5114      0.00000
     15       9.9600      0.00000
     16      10.1638      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5799      1.00000
      2      -4.6175      1.00000
      3      -3.1491      1.00000
      4      -1.3237      1.00000
      5      -1.2506      1.00000
      6      -0.3628      1.00000
      7       1.0411      1.00000
      8       1.9025      1.00000
      9       3.2551      0.43073
     10       3.9921     -0.00000
     11       5.7026     -0.00000
     12       7.1280     -0.00000
     13       7.9176     -0.00000
     14       9.5115      0.00000
     15       9.9600      0.00000
     16      10.1914      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2526      1.00000
      2      -8.2911      1.00000
      3      -6.8361      1.00000
      4      -4.8940      1.00000
      5      -2.2901      1.00000
      6       0.2547      1.00000
      7       3.6316     -0.00907
      8       6.1629     -0.00000
      9       6.8277     -0.00000
     10       7.6833     -0.00000
     11       7.8009     -0.00000
     12       8.3617     -0.00000
     13       8.5629     -0.00000
     14       9.4691      0.00000
     15       9.6787      0.00000
     16       9.7280      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2526      1.00000
      2      -8.2911      1.00000
      3      -6.8361      1.00000
      4      -4.8940      1.00000
      5      -2.2901      1.00000
      6       0.2547      1.00000
      7       3.6316     -0.00907
      8       6.1629     -0.00000
      9       6.8277     -0.00000
     10       7.6833     -0.00000
     11       7.8009     -0.00000
     12       8.3617     -0.00000
     13       8.5629     -0.00000
     14       9.4691      0.00000
     15       9.6786      0.00000
     16       9.7281      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2526      1.00000
      2      -8.2911      1.00000
      3      -6.8361      1.00000
      4      -4.8940      1.00000
      5      -2.2901      1.00000
      6       0.2547      1.00000
      7       3.6316     -0.00907
      8       6.1629     -0.00000
      9       6.8277     -0.00000
     10       7.6833     -0.00000
     11       7.8009     -0.00000
     12       8.3617     -0.00000
     13       8.5629     -0.00000
     14       9.4691      0.00000
     15       9.6786      0.00000
     16       9.7357      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8078      1.00000
      2      -5.8445      1.00000
      3      -4.3758      1.00000
      4      -2.4326      1.00000
      5       0.1112      1.00000
      6       1.6487      1.00000
      7       2.4658      1.00000
      8       3.1307      0.89145
      9       4.2856     -0.00000
     10       5.4742     -0.00000
     11       5.9674     -0.00000
     12       6.3213     -0.00000
     13       7.0099     -0.00000
     14       8.1119     -0.00000
     15       8.5444     -0.00000
     16       8.9838      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8078      1.00000
      2      -5.8445      1.00000
      3      -4.3758      1.00000
      4      -2.4326      1.00000
      5       0.1112      1.00000
      6       1.6487      1.00000
      7       2.4658      1.00000
      8       3.1307      0.89145
      9       4.2856     -0.00000
     10       5.4742     -0.00000
     11       5.9674     -0.00000
     12       6.3213     -0.00000
     13       7.0099     -0.00000
     14       8.1118     -0.00000
     15       8.5529     -0.00000
     16       8.9837      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8078      1.00000
      2      -5.8445      1.00000
      3      -4.3758      1.00000
      4      -2.4326      1.00000
      5       0.1112      1.00000
      6       1.6487      1.00000
      7       2.4658      1.00000
      8       3.1307      0.89146
      9       4.2856     -0.00000
     10       5.4742     -0.00000
     11       5.9674     -0.00000
     12       6.3213     -0.00000
     13       7.0099     -0.00000
     14       8.1118     -0.00000
     15       8.5489     -0.00000
     16       8.9838      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8078      1.00000
      2      -5.8445      1.00000
      3      -4.3758      1.00000
      4      -2.4326      1.00000
      5       0.1112      1.00000
      6       1.6487      1.00000
      7       2.4658      1.00000
      8       3.1307      0.89146
      9       4.2856     -0.00000
     10       5.4742     -0.00000
     11       5.9674     -0.00000
     12       6.3213     -0.00000
     13       7.0099     -0.00000
     14       8.1118     -0.00000
     15       8.5556     -0.00000
     16       8.9837      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8078      1.00000
      2      -5.8445      1.00000
      3      -4.3758      1.00000
      4      -2.4326      1.00000
      5       0.1112      1.00000
      6       1.6487      1.00000
      7       2.4658      1.00000
      8       3.1307      0.89146
      9       4.2856     -0.00000
     10       5.4742     -0.00000
     11       5.9674     -0.00000
     12       6.3213     -0.00000
     13       7.0099     -0.00000
     14       8.1118     -0.00000
     15       8.5440     -0.00000
     16       8.9837      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8078      1.00000
      2      -5.8445      1.00000
      3      -4.3758      1.00000
      4      -2.4326      1.00000
      5       0.1112      1.00000
      6       1.6487      1.00000
      7       2.4658      1.00000
      8       3.1307      0.89144
      9       4.2856     -0.00000
     10       5.4742     -0.00000
     11       5.9674     -0.00000
     12       6.3213     -0.00000
     13       7.0099     -0.00000
     14       8.1120     -0.00000
     15       8.5445     -0.00000
     16       8.9837      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1494      1.00000
      2      -3.1045      1.00000
      3      -2.1879      1.00000
      4      -2.1781      1.00000
      5      -0.9707      1.00000
      6      -0.5446      1.00000
      7       1.0498      1.00000
      8       1.7833      1.00000
      9       3.8205     -0.00016
     10       3.9934     -0.00000
     11       5.1575     -0.00000
     12       6.1137     -0.00000
     13       6.3049     -0.00000
     14       6.7827     -0.00000
     15       7.7800     -0.00000
     16       9.1166      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1494      1.00000
      2      -3.1045      1.00000
      3      -2.1879      1.00000
      4      -2.1781      1.00000
      5      -0.9707      1.00000
      6      -0.5446      1.00000
      7       1.0498      1.00000
      8       1.7833      1.00000
      9       3.8205     -0.00016
     10       3.9934     -0.00000
     11       5.1575     -0.00000
     12       6.1137     -0.00000
     13       6.3049     -0.00000
     14       6.7827     -0.00000
     15       7.7800     -0.00000
     16       9.1152      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1494      1.00000
      2      -3.1045      1.00000
      3      -2.1879      1.00000
      4      -2.1781      1.00000
      5      -0.9707      1.00000
      6      -0.5446      1.00000
      7       1.0498      1.00000
      8       1.7833      1.00000
      9       3.8205     -0.00016
     10       3.9934     -0.00000
     11       5.1575     -0.00000
     12       6.1137     -0.00000
     13       6.3049     -0.00000
     14       6.7827     -0.00000
     15       7.7800     -0.00000
     16       9.1162      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7419      1.00000
      2      -2.7890      1.00000
      3      -1.3436      1.00000
      4       0.3986      1.00000
      5       0.5217      1.00000
      6       0.5423      1.00000
      7       1.3119      1.00000
      8       1.4962      1.00000
      9       2.7099      1.00059
     10       2.7979      1.00388
     11       4.1387     -0.00000
     12       4.8577     -0.00000
     13       5.5149     -0.00000
     14       5.7891     -0.00000
     15       7.5364     -0.00000
     16       7.5776     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7419      1.00000
      2      -2.7890      1.00000
      3      -1.3436      1.00000
      4       0.3986      1.00000
      5       0.5217      1.00000
      6       0.5423      1.00000
      7       1.3119      1.00000
      8       1.4962      1.00000
      9       2.7099      1.00059
     10       2.7979      1.00388
     11       4.1387     -0.00000
     12       4.8577     -0.00000
     13       5.5149     -0.00000
     14       5.7891     -0.00000
     15       7.5364     -0.00000
     16       7.5776     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7419      1.00000
      2      -2.7890      1.00000
      3      -1.3436      1.00000
      4       0.3986      1.00000
      5       0.5217      1.00000
      6       0.5423      1.00000
      7       1.3119      1.00000
      8       1.4962      1.00000
      9       2.7099      1.00059
     10       2.7979      1.00388
     11       4.1387     -0.00000
     12       4.8577     -0.00000
     13       5.5149     -0.00000
     14       5.7891     -0.00000
     15       7.5364     -0.00000
     16       7.5776     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.762  23.486   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880  -0.000   0.000   5.465  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.468  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.465
  0.000   0.000   5.465  -0.000   0.000  15.755  -0.000   0.000
 -0.008  -0.014  -0.000   5.468  -0.000  -0.000  15.763  -0.000
  0.000   0.000   0.000  -0.000   5.465   0.000  -0.000  15.755
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.003   0.000   0.000  -0.010   0.000
 13.764  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   5.469  -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  15.760   0.000   0.000
 -0.010  -0.016   0.000   5.469  -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
115.430 -61.658  -0.000   0.107  -0.000   0.000  -0.054   0.000
-61.658  32.935   0.000  -0.065   0.000  -0.000   0.030  -0.000
 -0.000   0.000   2.134   0.000   0.000  -0.331  -0.000  -0.000
  0.107  -0.065   0.000   1.659   0.000  -0.000  -0.255  -0.000
 -0.000   0.000   0.000   0.000   2.134   0.000  -0.000  -0.331
  0.000  -0.000  -0.331  -0.000   0.000   0.051   0.000  -0.000
 -0.054   0.030  -0.000  -0.255  -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
 -2.155   1.138   0.000   0.381   0.000  -0.000  -0.054  -0.000
  1.138  -0.601  -0.000  -0.202  -0.000   0.000   0.029   0.000
  0.000  -0.000  -0.019  -0.000   0.000   0.003   0.000  -0.000
  0.381  -0.202  -0.000  -0.037   0.000   0.000   0.005  -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
 -0.054   0.029   0.000   0.005  -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      0.0018
    FORHF :  cpu time     44.8029: real time     45.1561
    FORNL :  cpu time      0.3930: real time      0.3988
    FORCOR:  cpu time      1.9530: real time      1.9645
    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
 -----------------------------------------------------------------------------------------------
   -.459E-05 -.506E-05 0.187E+03   0.437E-13 0.275E-13 -.186E+03   0.494E-05 0.501E-05 -.153E+01
   0.644E-05 0.310E-05 0.946E+02   0.589E-14 0.320E-14 -.950E+02   -.581E-05 -.303E-05 0.297E+00
   -.560E-05 0.649E-05 0.891E+00   -.160E-12 -.892E-13 -.904E+00   0.570E-05 -.729E-05 -.278E-01
   -.154E-04 0.326E-05 -.932E+02   0.158E-12 0.970E-13 0.938E+02   0.153E-04 -.168E-05 -.612E+00
   0.404E-05 0.767E-06 -.190E+03   -.573E-13 -.354E-13 0.188E+03   -.392E-05 0.252E-05 0.191E+01
 -----------------------------------------------------------------------------------------------
   -.160E-04 0.875E-05 -.317E-01   -.971E-14 0.313E-14 0.000E+00   0.162E-04 -.447E-05 0.349E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001      0.166514
      0.00000      0.00000      2.33311         0.000001     -0.000001     -0.104520
      1.42873      0.82488      4.61761        -0.000001     -0.000002     -0.040557
      2.85746      1.64976      6.89474        -0.000000      0.000001     -0.044074
      0.00000      0.00000      9.16508        -0.000000      0.000002      0.022637
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000004      0.003746


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93578246 eV

  energy  without entropy=      -13.93584728  energy(sigma->0) =      -13.93580407
 
 d Force = 0.3403965E-02[ 0.160E-02, 0.521E-02]  d Energy = 0.3497987E-02-0.940E-04
 d Force =-0.1162680E+02[-0.117E+02,-0.116E+02]  d Ewald  =-0.1162681E+02 0.859E-05


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


    POTLOK:  cpu time      1.9615: real time      1.9731


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.198E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  21.6253
 eigenvalue spectrum of G is 21.6253


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


    WAVPRE:  cpu time      0.0060: real time      0.0672
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0306: real time      0.0308
    POTLOK:  cpu time      1.9615: real time      1.9736
    EDDIAG:  cpu time     65.9407: real time     66.5192
    CHARGE:  cpu time      0.1286: real time      0.1300
 writing wavefunctions
     LOOP+:  cpu time   1267.8445: real time   1279.4899


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


    POTLOK:  cpu time      0.7229: real time      0.7302
    SETDIJ:  cpu time      1.2422: real time      1.2477
    TRIAL :  cpu time     65.7155: real time     66.3222
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.8149: real time     68.4366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9951724E-02  (-0.4935132E-02)
 number of electron      15.0000000 magnetization      -0.2756501
 augmentation part        0.0008725 magnetization       0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -748.53104129
  -exchange      EXHF   =        33.62718110
  -V(xc)+E(xc)   XCENC  =       -83.44817296
  PAW double counting   =    100399.55491655  -100298.61331528
  entropy T*S    EENTRO =        -0.00012707
  eigenvalues    EBANDS =       -37.02526742
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92582372 eV

  energy without entropy =      -13.92569665  energy(sigma->0) =      -13.92578136
  exchange ACFDT corr.  =        -0.00385982  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7280
    SETDIJ:  cpu time      1.2441: real time      1.2495
    TRIAL :  cpu time     65.5486: real time     66.1441
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1291: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     67.6459: real time     68.2543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3519045E-02  (-0.3379345E-02)
 number of electron      15.0000000 magnetization      -0.2756792
 augmentation part        0.0009038 magnetization       0.0000177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -749.52293872
  -exchange      EXHF   =        33.63211991
  -V(xc)+E(xc)   XCENC  =       -83.44649673
  PAW double counting   =    100409.98547361  -100309.04400646
  entropy T*S    EENTRO =        -0.00015640
  eigenvalues    EBANDS =       -36.04332065
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92934276 eV

  energy without entropy =      -13.92918636  energy(sigma->0) =      -13.92929063
  exchange ACFDT corr.  =        -0.00390196  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7277
    SETDIJ:  cpu time      1.2427: real time      1.2482
    TRIAL :  cpu time     65.7270: real time     66.3330
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1283: real time      0.1297
    --------------------------------------------
      LOOP:  cpu time     67.8220: real time     68.4409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2715914E-02  (-0.2424100E-02)
 number of electron      15.0000000 magnetization      -0.2757090
 augmentation part        0.0009401 magnetization       0.0000272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -750.07843571
  -exchange      EXHF   =        33.63612955
  -V(xc)+E(xc)   XCENC  =       -83.44519471
  PAW double counting   =    100422.09583846  -100321.15440347
  entropy T*S    EENTRO =        -0.00017164
  eigenvalues    EBANDS =       -35.49578974
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93205867 eV

  energy without entropy =      -13.93188703  energy(sigma->0) =      -13.93200146
  exchange ACFDT corr.  =        -0.00392496  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7278
    SETDIJ:  cpu time      1.2419: real time      1.2473
    TRIAL :  cpu time     65.6350: real time     66.2392
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1286: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     67.7293: real time     68.3465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1876807E-02  (-0.1373639E-02)
 number of electron      15.0000000 magnetization      -0.2757602
 augmentation part        0.0009742 magnetization       0.0000349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -749.91917730
  -exchange      EXHF   =        33.63740929
  -V(xc)+E(xc)   XCENC  =       -83.44487389
  PAW double counting   =    100433.79604281  -100332.85454526
  entropy T*S    EENTRO =        -0.00019387
  eigenvalues    EBANDS =       -35.65857284
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93393548 eV

  energy without entropy =      -13.93374161  energy(sigma->0) =      -13.93387086
  exchange ACFDT corr.  =        -0.00393178  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7279
    SETDIJ:  cpu time      1.2410: real time      1.2463
    TRIAL :  cpu time     65.8518: real time     66.4590
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.9458: real time     68.5657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1043737E-02  (-0.6823425E-03)
 number of electron      15.0000000 magnetization      -0.2757944
 augmentation part        0.0010043 magnetization       0.0000411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -749.60402716
  -exchange      EXHF   =        33.63735587
  -V(xc)+E(xc)   XCENC  =       -83.44498772
  PAW double counting   =    100448.84119980  -100347.89961420
  entropy T*S    EENTRO =        -0.00021524
  eigenvalues    EBANDS =       -35.97466529
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93497922 eV

  energy without entropy =      -13.93476398  energy(sigma->0) =      -13.93490747
  exchange ACFDT corr.  =        -0.00394447  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7279
    SETDIJ:  cpu time      1.2459: real time      1.2513
    TRIAL :  cpu time     65.6144: real time     66.2152
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1284: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     67.7127: real time     68.3264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5319347E-03  (-0.4427211E-03)
 number of electron      15.0000000 magnetization      -0.2758016
 augmentation part        0.0010303 magnetization       0.0000460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -749.55048447
  -exchange      EXHF   =        33.63738563
  -V(xc)+E(xc)   XCENC  =       -83.44501979
  PAW double counting   =    100470.42620460  -100369.48459116
  entropy T*S    EENTRO =        -0.00022822
  eigenvalues    EBANDS =       -36.02874406
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93551115 eV

  energy without entropy =      -13.93528293  energy(sigma->0) =      -13.93543508
  exchange ACFDT corr.  =        -0.00396194  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7279
    SETDIJ:  cpu time      1.2475: real time      1.2530
    TRIAL :  cpu time     65.8172: real time     66.4255
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     67.9175: real time     68.5387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3437118E-03  (-0.2273332E-03)
 number of electron      15.0000000 magnetization      -0.2758120
 augmentation part        0.0010520 magnetization       0.0000492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -749.67987339
  -exchange      EXHF   =        33.63761294
  -V(xc)+E(xc)   XCENC  =       -83.44494426
  PAW double counting   =    100495.36633900  -100394.42469851
  entropy T*S    EENTRO =        -0.00023838
  eigenvalues    EBANDS =       -35.90001576
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93585486 eV

  energy without entropy =      -13.93561649  energy(sigma->0) =      -13.93577541
  exchange ACFDT corr.  =        -0.00397658  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7279
    SETDIJ:  cpu time      1.2419: real time      1.2472
    TRIAL :  cpu time     65.8505: real time     66.4598
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.9460: real time     68.5681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1793100E-03  (-0.1521063E-03)
 number of electron      15.0000000 magnetization      -0.2758346
 augmentation part        0.0010701 magnetization       0.0000514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -749.75355829
  -exchange      EXHF   =        33.63764337
  -V(xc)+E(xc)   XCENC  =       -83.44493521
  PAW double counting   =    100519.87664931  -100418.93498307
  entropy T*S    EENTRO =        -0.00024819
  eigenvalues    EBANDS =       -35.82656526
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93603417 eV

  energy without entropy =      -13.93578598  energy(sigma->0) =      -13.93595144
  exchange ACFDT corr.  =        -0.00398801  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7279
    SETDIJ:  cpu time      1.2458: real time      1.2512
    TRIAL :  cpu time     65.7250: real time     66.3253
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1285: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     67.8232: real time     68.4366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1246045E-03  (-0.9136009E-04)
 number of electron      15.0000000 magnetization      -0.2758540
 augmentation part        0.0010861 magnetization       0.0000530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -749.70928840
  -exchange      EXHF   =        33.63744017
  -V(xc)+E(xc)   XCENC  =       -83.44502166
  PAW double counting   =    100543.45406480  -100442.51242747
  entropy T*S    EENTRO =        -0.00025507
  eigenvalues    EBANDS =       -35.87063136
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93615878 eV

  energy without entropy =      -13.93590371  energy(sigma->0) =      -13.93607376
  exchange ACFDT corr.  =        -0.00399676  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7277
    SETDIJ:  cpu time      1.2450: real time      1.2502
    TRIAL :  cpu time     65.7245: real time     66.3265
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1283: real time      0.1297
    --------------------------------------------
      LOOP:  cpu time     67.8216: real time     68.4364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7401448E-04  (-0.5266327E-04)
 number of electron      15.0000000 magnetization      -0.2758666
 augmentation part        0.0011012 magnetization       0.0000542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -749.64595104
  -exchange      EXHF   =        33.63728172
  -V(xc)+E(xc)   XCENC  =       -83.44509681
  PAW double counting   =    100567.53720930  -100466.59555650
  entropy T*S    EENTRO =        -0.00026046
  eigenvalues    EBANDS =       -35.93381773
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93623279 eV

  energy without entropy =      -13.93597234  energy(sigma->0) =      -13.93614597
  exchange ACFDT corr.  =        -0.00400269  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7282
    SETDIJ:  cpu time      1.2452: real time      1.2506
    TRIAL :  cpu time     65.7396: real time     66.3451
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.8384: real time     68.4569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4262484E-04  (-0.2986980E-04)
 number of electron      15.0000000 magnetization      -0.2758788
 augmentation part        0.0011149 magnetization       0.0000551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -749.63986219
  -exchange      EXHF   =        33.63732851
  -V(xc)+E(xc)   XCENC  =       -83.44509172
  PAW double counting   =    100593.21071705  -100492.26908284
  entropy T*S    EENTRO =        -0.00026684
  eigenvalues    EBANDS =       -35.93997711
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93627542 eV

  energy without entropy =      -13.93600858  energy(sigma->0) =      -13.93618647
  exchange ACFDT corr.  =        -0.00400820  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7279
    SETDIJ:  cpu time      1.2400: real time      1.2453
    TRIAL :  cpu time     65.6389: real time     66.2440
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1286: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     67.7313: real time     68.3495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2449748E-04  (-0.1660318E-04)
 number of electron      15.0000000 magnetization      -0.2758906
 augmentation part        0.0011261 magnetization       0.0000558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -749.67326062
  -exchange      EXHF   =        33.63748265
  -V(xc)+E(xc)   XCENC  =       -83.44504083
  PAW double counting   =    100617.97990163  -100517.03832664
  entropy T*S    EENTRO =        -0.00027313
  eigenvalues    EBANDS =       -35.90674261
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93629992 eV

  energy without entropy =      -13.93602679  energy(sigma->0) =      -13.93620887
  exchange ACFDT corr.  =        -0.00401484  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7214: real time      0.7275
    SETDIJ:  cpu time      1.2409: real time      1.2463
    TRIAL :  cpu time     65.3840: real time     65.9820
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1283: real time      0.1297
    --------------------------------------------
      LOOP:  cpu time     67.4767: real time     68.0876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1332448E-04  (-0.9548719E-05)
 number of electron      15.0000000 magnetization      -0.2758997
 augmentation part        0.0011347 magnetization       0.0000560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -749.69586864
  -exchange      EXHF   =        33.63758326
  -V(xc)+E(xc)   XCENC  =       -83.44500618
  PAW double counting   =    100639.24609832  -100538.30453657
  entropy T*S    EENTRO =        -0.00027786
  eigenvalues    EBANDS =       -35.88426365
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93631324 eV

  energy without entropy =      -13.93603538  energy(sigma->0) =      -13.93622062
  exchange ACFDT corr.  =        -0.00402130  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7280
    SETDIJ:  cpu time      1.2413: real time      1.2465
    TRIAL :  cpu time     65.6162: real time     66.2191
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     65.8127: real time     66.3866
    CHARGE:  cpu time      0.1290: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time    133.5235: real time    134.7132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8111252E-05  (-0.6089046E-05)
 number of electron      15.0000000 magnetization      -0.2759073
 augmentation part        0.0011408 magnetization       0.0000561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       451.92856910
  -Hartree energ DENC   =      -749.69100332
  -exchange      EXHF   =        33.63755208
  -V(xc)+E(xc)   XCENC  =       -83.44500675
  PAW double counting   =    100656.38494430  -100555.44338915
  entropy T*S    EENTRO =        -0.00028173
  eigenvalues    EBANDS =       -35.88912823
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93632135 eV

  energy without entropy =      -13.93603962  energy(sigma->0) =      -13.93622744
  exchange ACFDT corr.  =        -0.00402630  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0219


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8010       2 -69.7023       3 -69.8059       4 -69.7070       5 -69.7847
 
 
 
 E-fermi :   3.2315     XC(G=0):  -5.0827     alpha+bet : -8.9779

 Fermi energy:         3.2314766174

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0143      1.00000
      2      -9.9976      1.00000
      3      -8.5885      1.00000
      4      -6.6363      1.00000
      5      -4.0680      1.00000
      6      -1.3806      1.00000
      7       1.9859      1.00000
      8       4.8654     -0.00000
      9       5.4077     -0.00000
     10       7.9724     -0.00000
     11       8.1143     -0.00000
     12      11.9559      0.00000
     13      12.2931      0.00000
     14      15.9182      0.00000
     15      15.9258      0.00000
     16      15.9540      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4033      1.00000
      2      -9.3846      1.00000
      3      -7.9722      1.00000
      4      -6.0133      1.00000
      5      -3.4300      1.00000
      6      -0.7578      1.00000
      7       2.6076      1.00005
      8       5.3946     -0.00000
      9       5.9179     -0.00000
     10       8.4349     -0.00000
     11       8.5679     -0.00000
     12      10.5123      0.00000
     13      11.1585      0.00000
     14      12.3102      0.00000
     15      12.4592      0.00000
     16      12.9225      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4033      1.00000
      2      -9.3846      1.00000
      3      -7.9722      1.00000
      4      -6.0133      1.00000
      5      -3.4300      1.00000
      6      -0.7578      1.00000
      7       2.6076      1.00005
      8       5.3946     -0.00000
      9       5.9179     -0.00000
     10       8.4349     -0.00000
     11       8.5679     -0.00000
     12      10.5123      0.00000
     13      11.1585      0.00000
     14      12.3102      0.00000
     15      12.4592      0.00000
     16      12.9225      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4033      1.00000
      2      -9.3846      1.00000
      3      -7.9722      1.00000
      4      -6.0133      1.00000
      5      -3.4300      1.00000
      6      -0.7578      1.00000
      7       2.6076      1.00005
      8       5.3946     -0.00000
      9       5.9179     -0.00000
     10       8.4349     -0.00000
     11       8.5679     -0.00000
     12      10.5123      0.00000
     13      11.1585      0.00000
     14      12.3102      0.00000
     15      12.4592      0.00000
     16      12.9225      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5692      1.00000
      2      -7.5435      1.00000
      3      -6.1224      1.00000
      4      -4.1481      1.00000
      5      -1.5463      1.00000
      6       1.0450      1.00000
      7       3.8084     -0.00018
      8       4.7326     -0.00000
      9       5.5008     -0.00000
     10       6.5878     -0.00000
     11       7.1712     -0.00000
     12       7.5007     -0.00000
     13       8.4061     -0.00000
     14       9.9436      0.00000
     15      10.2119      0.00000
     16      10.5771      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5692      1.00000
      2      -7.5435      1.00000
      3      -6.1224      1.00000
      4      -4.1481      1.00000
      5      -1.5463      1.00000
      6       1.0450      1.00000
      7       3.8084     -0.00018
      8       4.7326     -0.00000
      9       5.5008     -0.00000
     10       6.5878     -0.00000
     11       7.1712     -0.00000
     12       7.5007     -0.00000
     13       8.4061     -0.00000
     14       9.9436      0.00000
     15      10.2119      0.00000
     16      10.5771      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5692      1.00000
      2      -7.5435      1.00000
      3      -6.1224      1.00000
      4      -4.1481      1.00000
      5      -1.5463      1.00000
      6       1.0450      1.00000
      7       3.8084     -0.00018
      8       4.7326     -0.00000
      9       5.5008     -0.00000
     10       6.5878     -0.00000
     11       7.1712     -0.00000
     12       7.5007     -0.00000
     13       8.4061     -0.00000
     14       9.9436      0.00000
     15      10.2119      0.00000
     16      10.5771      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5015      1.00000
      2      -4.4659      1.00000
      3      -3.0463      1.00000
      4      -1.2277      1.00000
      5      -1.1402      1.00000
      6      -0.2141      1.00000
      7       1.1234      1.00000
      8       2.0972      1.00000
      9       3.4151     -0.01347
     10       4.2136     -0.00000
     11       5.8252     -0.00000
     12       7.2387     -0.00000
     13       8.0770     -0.00000
     14       9.5856      0.00000
     15       9.9955      0.00000
     16      10.5539      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5015      1.00000
      2      -4.4659      1.00000
      3      -3.0463      1.00000
      4      -1.2277      1.00000
      5      -1.1402      1.00000
      6      -0.2141      1.00000
      7       1.1234      1.00000
      8       2.0972      1.00000
      9       3.4151     -0.01347
     10       4.2136     -0.00000
     11       5.8252     -0.00000
     12       7.2387     -0.00000
     13       8.0771     -0.00000
     14       9.5856      0.00000
     15       9.9955      0.00000
     16      10.4784      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5015      1.00000
      2      -4.4659      1.00000
      3      -3.0463      1.00000
      4      -1.2277      1.00000
      5      -1.1402      1.00000
      6      -0.2141      1.00000
      7       1.1234      1.00000
      8       2.0972      1.00000
      9       3.4151     -0.01347
     10       4.2136     -0.00000
     11       5.8252     -0.00000
     12       7.2387     -0.00000
     13       8.0771     -0.00000
     14       9.5856      0.00000
     15       9.9955      0.00000
     16      10.3901      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1812      1.00000
      2      -8.1582      1.00000
      3      -6.7397      1.00000
      4      -4.7697      1.00000
      5      -2.1666      1.00000
      6       0.4657      1.00000
      7       3.7433     -0.00091
      8       6.2563     -0.00000
      9       6.8502     -0.00000
     10       7.7457     -0.00000
     11       7.8547     -0.00000
     12       8.5038     -0.00000
     13       8.7073      0.00000
     14       9.5279      0.00000
     15       9.7500      0.00000
     16       9.8021      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1812      1.00000
      2      -8.1582      1.00000
      3      -6.7397      1.00000
      4      -4.7697      1.00000
      5      -2.1666      1.00000
      6       0.4657      1.00000
      7       3.7433     -0.00091
      8       6.2563     -0.00000
      9       6.8502     -0.00000
     10       7.7457     -0.00000
     11       7.8547     -0.00000
     12       8.5038     -0.00000
     13       8.7073      0.00000
     14       9.5279      0.00000
     15       9.7501      0.00000
     16       9.7970      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1812      1.00000
      2      -8.1582      1.00000
      3      -6.7397      1.00000
      4      -4.7697      1.00000
      5      -2.1666      1.00000
      6       0.4657      1.00000
      7       3.7433     -0.00091
      8       6.2563     -0.00000
      9       6.8502     -0.00000
     10       7.7457     -0.00000
     11       7.8547     -0.00000
     12       8.5038     -0.00000
     13       8.7073      0.00000
     14       9.5279      0.00000
     15       9.7501      0.00000
     16       9.8021      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7329      1.00000
      2      -5.7018      1.00000
      3      -4.2764      1.00000
      4      -2.3047      1.00000
      5       0.2185      1.00000
      6       1.7145      1.00000
      7       2.5817      1.00002
      8       3.4335     -0.02572
      9       4.3922     -0.00000
     10       5.5518     -0.00000
     11       6.0923     -0.00000
     12       6.4561     -0.00000
     13       7.1316     -0.00000
     14       8.1862     -0.00000
     15       8.6560     -0.00000
     16       9.0231      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7329      1.00000
      2      -5.7018      1.00000
      3      -4.2764      1.00000
      4      -2.3047      1.00000
      5       0.2185      1.00000
      6       1.7145      1.00000
      7       2.5817      1.00002
      8       3.4335     -0.02572
      9       4.3922     -0.00000
     10       5.5518     -0.00000
     11       6.0923     -0.00000
     12       6.4561     -0.00000
     13       7.1316     -0.00000
     14       8.1859     -0.00000
     15       8.6577     -0.00000
     16       9.0231      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7329      1.00000
      2      -5.7018      1.00000
      3      -4.2764      1.00000
      4      -2.3047      1.00000
      5       0.2185      1.00000
      6       1.7145      1.00000
      7       2.5817      1.00002
      8       3.4335     -0.02572
      9       4.3922     -0.00000
     10       5.5518     -0.00000
     11       6.0923     -0.00000
     12       6.4561     -0.00000
     13       7.1316     -0.00000
     14       8.1858     -0.00000
     15       8.6630     -0.00000
     16       9.0232      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7329      1.00000
      2      -5.7018      1.00000
      3      -4.2764      1.00000
      4      -2.3047      1.00000
      5       0.2185      1.00000
      6       1.7145      1.00000
      7       2.5817      1.00002
      8       3.4335     -0.02572
      9       4.3922     -0.00000
     10       5.5518     -0.00000
     11       6.0923     -0.00000
     12       6.4561     -0.00000
     13       7.1316     -0.00000
     14       8.1859     -0.00000
     15       8.6562     -0.00000
     16       9.0231      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7329      1.00000
      2      -5.7018      1.00000
      3      -4.2764      1.00000
      4      -2.3047      1.00000
      5       0.2185      1.00000
      6       1.7145      1.00000
      7       2.5817      1.00002
      8       3.4335     -0.02572
      9       4.3922     -0.00000
     10       5.5518     -0.00000
     11       6.0923     -0.00000
     12       6.4561     -0.00000
     13       7.1316     -0.00000
     14       8.1858     -0.00000
     15       8.6558     -0.00000
     16       9.0233      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7329      1.00000
      2      -5.7018      1.00000
      3      -4.2764      1.00000
      4      -2.3047      1.00000
      5       0.2185      1.00000
      6       1.7145      1.00000
      7       2.5817      1.00002
      8       3.4335     -0.02572
      9       4.3922     -0.00000
     10       5.5518     -0.00000
     11       6.0923     -0.00000
     12       6.4561     -0.00000
     13       7.1316     -0.00000
     14       8.1862     -0.00000
     15       8.6572     -0.00000
     16       9.0231      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0665      1.00000
      2      -3.0306      1.00000
      3      -2.0386      1.00000
      4      -2.0158      1.00000
      5      -0.8741      1.00000
      6      -0.4451      1.00000
      7       1.1246      1.00000
      8       1.9881      1.00000
      9       3.9408     -0.00000
     10       4.1068     -0.00000
     11       5.2308     -0.00000
     12       6.2393     -0.00000
     13       6.5066     -0.00000
     14       6.9985     -0.00000
     15       7.8618     -0.00000
     16       9.2349      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0665      1.00000
      2      -3.0306      1.00000
      3      -2.0386      1.00000
      4      -2.0158      1.00000
      5      -0.8741      1.00000
      6      -0.4451      1.00000
      7       1.1246      1.00000
      8       1.9881      1.00000
      9       3.9408     -0.00000
     10       4.1068     -0.00000
     11       5.2308     -0.00000
     12       6.2393     -0.00000
     13       6.5066     -0.00000
     14       6.9985     -0.00000
     15       7.8618     -0.00000
     16       9.2350      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0665      1.00000
      2      -3.0306      1.00000
      3      -2.0386      1.00000
      4      -2.0158      1.00000
      5      -0.8741      1.00000
      6      -0.4451      1.00000
      7       1.1246      1.00000
      8       1.9881      1.00000
      9       3.9408     -0.00000
     10       4.1068     -0.00000
     11       5.2308     -0.00000
     12       6.2393     -0.00000
     13       6.5066     -0.00000
     14       6.9985     -0.00000
     15       7.8618     -0.00000
     16       9.2349      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.6425      1.00000
      3      -1.2470      1.00000
      4       0.5049      1.00000
      5       0.5933      1.00000
      6       0.6122      1.00000
      7       1.4229      1.00000
      8       1.6322      1.00000
      9       2.7908      1.00391
     10       2.8934      1.01872
     11       4.3175     -0.00000
     12       4.9701     -0.00000
     13       5.6681     -0.00000
     14       6.0006     -0.00000
     15       7.6617     -0.00000
     16       7.6920     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.6425      1.00000
      3      -1.2470      1.00000
      4       0.5049      1.00000
      5       0.5933      1.00000
      6       0.6122      1.00000
      7       1.4229      1.00000
      8       1.6322      1.00000
      9       2.7908      1.00391
     10       2.8934      1.01872
     11       4.3175     -0.00000
     12       4.9701     -0.00000
     13       5.6681     -0.00000
     14       6.0006     -0.00000
     15       7.6617     -0.00000
     16       7.6920     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.6425      1.00000
      3      -1.2470      1.00000
      4       0.5049      1.00000
      5       0.5933      1.00000
      6       0.6122      1.00000
      7       1.4229      1.00000
      8       1.6322      1.00000
      9       2.7908      1.00391
     10       2.8934      1.01872
     11       4.3175     -0.00000
     12       4.9701     -0.00000
     13       5.6681     -0.00000
     14       6.0006     -0.00000
     15       7.6617     -0.00000
     16       7.6920     -0.00000
 Fermi energy:         3.2314766174

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1069      1.00000
      2     -10.1313      1.00000
      3      -8.6859      1.00000
      4      -6.7615      1.00000
      5      -4.1740      1.00000
      6      -1.5723      1.00000
      7       1.8974      1.00000
      8       4.7971     -0.00000
      9       5.3827     -0.00000
     10       7.9325     -0.00000
     11       8.0632     -0.00000
     12      11.9027      0.00000
     13      12.2526      0.00000
     14      15.8640      0.00000
     15      15.8697      0.00000
     16      15.8748      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4969      1.00000
      2      -9.5207      1.00000
      3      -8.0715      1.00000
      4      -6.1421      1.00000
      5      -3.5397      1.00000
      6      -0.9586      1.00000
      7       2.5159      1.00000
      8       5.3227     -0.00000
      9       5.8930     -0.00000
     10       8.3916     -0.00000
     11       8.5216     -0.00000
     12      10.4351      0.00000
     13      11.0402      0.00000
     14      12.2385      0.00000
     15      12.3985      0.00000
     16      12.8707      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4969      1.00000
      2      -9.5207      1.00000
      3      -8.0715      1.00000
      4      -6.1421      1.00000
      5      -3.5397      1.00000
      6      -0.9586      1.00000
      7       2.5159      1.00000
      8       5.3227     -0.00000
      9       5.8930     -0.00000
     10       8.3916     -0.00000
     11       8.5216     -0.00000
     12      10.4351      0.00000
     13      11.0402      0.00000
     14      12.2385      0.00000
     15      12.3985      0.00000
     16      12.8707      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4969      1.00000
      2      -9.5207      1.00000
      3      -8.0715      1.00000
      4      -6.1421      1.00000
      5      -3.5397      1.00000
      6      -0.9586      1.00000
      7       2.5159      1.00000
      8       5.3227     -0.00000
      9       5.8930     -0.00000
     10       8.3916     -0.00000
     11       8.5216     -0.00000
     12      10.4351      0.00000
     13      11.0402      0.00000
     14      12.2385      0.00000
     15      12.3985      0.00000
     16      12.8707      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6660      1.00000
      2      -7.6875      1.00000
      3      -6.2263      1.00000
      4      -4.2860      1.00000
      5      -1.6591      1.00000
      6       0.8437      1.00000
      7       3.7253     -0.00137
      8       4.5708     -0.00000
      9       5.3454     -0.00000
     10       6.4950     -0.00000
     11       7.0871     -0.00000
     12       7.4638     -0.00000
     13       8.2836     -0.00000
     14       9.9002      0.00000
     15      10.1363      0.00000
     16      10.5155      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6660      1.00000
      2      -7.6875      1.00000
      3      -6.2263      1.00000
      4      -4.2860      1.00000
      5      -1.6591      1.00000
      6       0.8437      1.00000
      7       3.7253     -0.00137
      8       4.5708     -0.00000
      9       5.3454     -0.00000
     10       6.4950     -0.00000
     11       7.0871     -0.00000
     12       7.4638     -0.00000
     13       8.2836     -0.00000
     14       9.9002      0.00000
     15      10.1363      0.00000
     16      10.5155      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6660      1.00000
      2      -7.6875      1.00000
      3      -6.2263      1.00000
      4      -4.2860      1.00000
      5      -1.6591      1.00000
      6       0.8437      1.00000
      7       3.7253     -0.00137
      8       4.5708     -0.00000
      9       5.3454     -0.00000
     10       6.4950     -0.00000
     11       7.0871     -0.00000
     12       7.4638     -0.00000
     13       8.2836     -0.00000
     14       9.9002      0.00000
     15      10.1363      0.00000
     16      10.5155      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6042      1.00000
      2      -4.6255      1.00000
      3      -3.1553      1.00000
      4      -1.3412      1.00000
      5      -1.2699      1.00000
      6      -0.3692      1.00000
      7       1.0387      1.00000
      8       1.9073      1.00000
      9       3.2439      0.45032
     10       3.9925     -0.00000
     11       5.7108     -0.00000
     12       7.1441     -0.00000
     13       7.9195     -0.00000
     14       9.5180      0.00000
     15       9.9656      0.00000
     16      10.1407      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6042      1.00000
      2      -4.6255      1.00000
      3      -3.1553      1.00000
      4      -1.3412      1.00000
      5      -1.2699      1.00000
      6      -0.3692      1.00000
      7       1.0387      1.00000
      8       1.9073      1.00000
      9       3.2439      0.45032
     10       3.9925     -0.00000
     11       5.7108     -0.00000
     12       7.1441     -0.00000
     13       7.9195     -0.00000
     14       9.5179      0.00000
     15       9.9655      0.00000
     16      10.1408      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6042      1.00000
      2      -4.6255      1.00000
      3      -3.1553      1.00000
      4      -1.3412      1.00000
      5      -1.2699      1.00000
      6      -0.3692      1.00000
      7       1.0387      1.00000
      8       1.9073      1.00000
      9       3.2439      0.45032
     10       3.9925     -0.00000
     11       5.7108     -0.00000
     12       7.1441     -0.00000
     13       7.9195     -0.00000
     14       9.5179      0.00000
     15       9.9655      0.00000
     16      10.1619      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2767      1.00000
      2      -8.2991      1.00000
      3      -6.8420      1.00000
      4      -4.9047      1.00000
      5      -2.2808      1.00000
      6       0.2547      1.00000
      7       3.6471     -0.00626
      8       6.1674     -0.00000
      9       6.8297     -0.00000
     10       7.6676     -0.00000
     11       7.7812     -0.00000
     12       8.3535     -0.00000
     13       8.5615     -0.00000
     14       9.4631      0.00000
     15       9.6814      0.00000
     16       9.7296      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2767      1.00000
      2      -8.2991      1.00000
      3      -6.8420      1.00000
      4      -4.9047      1.00000
      5      -2.2808      1.00000
      6       0.2547      1.00000
      7       3.6471     -0.00626
      8       6.1674     -0.00000
      9       6.8297     -0.00000
     10       7.6676     -0.00000
     11       7.7812     -0.00000
     12       8.3535     -0.00000
     13       8.5615     -0.00000
     14       9.4631      0.00000
     15       9.6814      0.00000
     16       9.7298      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2767      1.00000
      2      -8.2991      1.00000
      3      -6.8420      1.00000
      4      -4.9047      1.00000
      5      -2.2808      1.00000
      6       0.2547      1.00000
      7       3.6471     -0.00626
      8       6.1674     -0.00000
      9       6.8297     -0.00000
     10       7.6676     -0.00000
     11       7.7812     -0.00000
     12       8.3535     -0.00000
     13       8.5615     -0.00000
     14       9.4631      0.00000
     15       9.6814      0.00000
     16       9.7364      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8321      1.00000
      2      -5.8525      1.00000
      3      -4.3818      1.00000
      4      -2.4440      1.00000
      5       0.1186      1.00000
      6       1.6281      1.00000
      7       2.4593      1.00000
      8       3.1284      0.88139
      9       4.2804     -0.00000
     10       5.4648     -0.00000
     11       5.9533     -0.00000
     12       6.3226     -0.00000
     13       7.0118     -0.00000
     14       8.1107     -0.00000
     15       8.5493     -0.00000
     16       8.9895      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8321      1.00000
      2      -5.8525      1.00000
      3      -4.3818      1.00000
      4      -2.4440      1.00000
      5       0.1186      1.00000
      6       1.6281      1.00000
      7       2.4593      1.00000
      8       3.1284      0.88139
      9       4.2804     -0.00000
     10       5.4648     -0.00000
     11       5.9533     -0.00000
     12       6.3226     -0.00000
     13       7.0118     -0.00000
     14       8.1106     -0.00000
     15       8.5554     -0.00000
     16       8.9894      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8321      1.00000
      2      -5.8525      1.00000
      3      -4.3818      1.00000
      4      -2.4440      1.00000
      5       0.1186      1.00000
      6       1.6281      1.00000
      7       2.4593      1.00000
      8       3.1284      0.88141
      9       4.2804     -0.00000
     10       5.4648     -0.00000
     11       5.9533     -0.00000
     12       6.3226     -0.00000
     13       7.0118     -0.00000
     14       8.1107     -0.00000
     15       8.5526     -0.00000
     16       8.9895      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8321      1.00000
      2      -5.8525      1.00000
      3      -4.3818      1.00000
      4      -2.4440      1.00000
      5       0.1186      1.00000
      6       1.6281      1.00000
      7       2.4593      1.00000
      8       3.1284      0.88140
      9       4.2804     -0.00000
     10       5.4648     -0.00000
     11       5.9533     -0.00000
     12       6.3226     -0.00000
     13       7.0118     -0.00000
     14       8.1106     -0.00000
     15       8.5576     -0.00000
     16       8.9895      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8321      1.00000
      2      -5.8525      1.00000
      3      -4.3818      1.00000
      4      -2.4440      1.00000
      5       0.1186      1.00000
      6       1.6281      1.00000
      7       2.4593      1.00000
      8       3.1284      0.88140
      9       4.2804     -0.00000
     10       5.4648     -0.00000
     11       5.9533     -0.00000
     12       6.3226     -0.00000
     13       7.0118     -0.00000
     14       8.1106     -0.00000
     15       8.5490     -0.00000
     16       8.9894      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8321      1.00000
      2      -5.8525      1.00000
      3      -4.3818      1.00000
      4      -2.4440      1.00000
      5       0.1186      1.00000
      6       1.6281      1.00000
      7       2.4593      1.00000
      8       3.1284      0.88139
      9       4.2804     -0.00000
     10       5.4648     -0.00000
     11       5.9533     -0.00000
     12       6.3226     -0.00000
     13       7.0118     -0.00000
     14       8.1107     -0.00000
     15       8.5493     -0.00000
     16       8.9893      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1734      1.00000
      2      -3.1291      1.00000
      3      -2.1940      1.00000
      4      -2.1879      1.00000
      5      -0.9772      1.00000
      6      -0.5513      1.00000
      7       1.0377      1.00000
      8       1.7732      1.00000
      9       3.8261     -0.00011
     10       4.0005     -0.00000
     11       5.1409     -0.00000
     12       6.1104     -0.00000
     13       6.3011     -0.00000
     14       6.7830     -0.00000
     15       7.7756     -0.00000
     16       9.1373      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1734      1.00000
      2      -3.1291      1.00000
      3      -2.1940      1.00000
      4      -2.1879      1.00000
      5      -0.9772      1.00000
      6      -0.5513      1.00000
      7       1.0377      1.00000
      8       1.7732      1.00000
      9       3.8261     -0.00011
     10       4.0005     -0.00000
     11       5.1409     -0.00000
     12       6.1104     -0.00000
     13       6.3011     -0.00000
     14       6.7830     -0.00000
     15       7.7756     -0.00000
     16       9.1359      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1734      1.00000
      2      -3.1291      1.00000
      3      -2.1940      1.00000
      4      -2.1879      1.00000
      5      -0.9772      1.00000
      6      -0.5513      1.00000
      7       1.0377      1.00000
      8       1.7732      1.00000
      9       3.8261     -0.00011
     10       4.0005     -0.00000
     11       5.1409     -0.00000
     12       6.1104     -0.00000
     13       6.3011     -0.00000
     14       6.7830     -0.00000
     15       7.7756     -0.00000
     16       9.1369      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.7969      1.00000
      3      -1.3498      1.00000
      4       0.3864      1.00000
      5       0.4978      1.00000
      6       0.5173      1.00000
      7       1.3072      1.00000
      8       1.4874      1.00000
      9       2.7070      1.00066
     10       2.7921      1.00393
     11       4.1437     -0.00000
     12       4.8479     -0.00000
     13       5.5064     -0.00000
     14       5.7902     -0.00000
     15       7.5437     -0.00000
     16       7.5894     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.7969      1.00000
      3      -1.3498      1.00000
      4       0.3864      1.00000
      5       0.4978      1.00000
      6       0.5173      1.00000
      7       1.3072      1.00000
      8       1.4874      1.00000
      9       2.7070      1.00066
     10       2.7921      1.00393
     11       4.1437     -0.00000
     12       4.8479     -0.00000
     13       5.5064     -0.00000
     14       5.7902     -0.00000
     15       7.5437     -0.00000
     16       7.5894     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7662      1.00000
      2      -2.7969      1.00000
      3      -1.3498      1.00000
      4       0.3864      1.00000
      5       0.4978      1.00000
      6       0.5173      1.00000
      7       1.3072      1.00000
      8       1.4874      1.00000
      9       2.7070      1.00066
     10       2.7921      1.00393
     11       4.1437     -0.00000
     12       4.8479     -0.00000
     13       5.5064     -0.00000
     14       5.7902     -0.00000
     15       7.5437     -0.00000
     16       7.5894     -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   5.465  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.468  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.465
  0.000   0.000   5.465  -0.000   0.000  15.755  -0.000   0.000
 -0.008  -0.014  -0.000   5.468  -0.000  -0.000  15.763  -0.000
  0.000   0.000   0.000  -0.000   5.465   0.000  -0.000  15.755
 pseudopotential strength for first ion, spin component:           2
  8.063  13.765  -0.000  -0.003   0.000  -0.000  -0.009   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   5.469  -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  15.760   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   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.380 -61.631  -0.000   0.114  -0.000   0.000  -0.055  -0.000
-61.631  32.921   0.000  -0.069  -0.000  -0.000   0.031   0.000
 -0.000   0.000   2.133   0.000   0.000  -0.330  -0.000  -0.000
  0.114  -0.069   0.000   1.663   0.000  -0.000  -0.256  -0.000
 -0.000  -0.000   0.000   0.000   2.133   0.000  -0.000  -0.330
  0.000  -0.000  -0.330  -0.000   0.000   0.051   0.000  -0.000
 -0.055   0.031  -0.000  -0.256  -0.000   0.000   0.039   0.000
 -0.000   0.000  -0.000  -0.000  -0.330  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -2.124   1.122   0.000   0.379   0.000  -0.000  -0.054  -0.000
  1.122  -0.592  -0.000  -0.201  -0.000   0.000   0.028   0.000
  0.000  -0.000  -0.019  -0.000   0.000   0.003   0.000  -0.000
  0.379  -0.201  -0.000  -0.037   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
 -0.054   0.028   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     44.9034: real time     45.2553
    FORNL :  cpu time      0.3910: real time      0.3967
    FORCOR:  cpu time      1.9522: real time      1.9637
    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
 -----------------------------------------------------------------------------------------------
   -.563E-05 -.701E-05 0.188E+03   0.440E-13 0.278E-13 -.186E+03   0.639E-05 0.680E-05 -.154E+01
   0.687E-05 0.641E-05 0.952E+02   0.815E-14 0.425E-14 -.955E+02   -.723E-05 -.545E-05 0.218E+00
   -.211E-05 0.187E-05 0.734E+00   -.164E-12 -.915E-13 -.766E+00   0.386E-05 -.950E-06 0.138E-01
   -.163E-04 -.494E-05 -.937E+02   0.155E-12 0.912E-13 0.942E+02   0.262E-04 0.797E-05 -.561E+00
   -.447E-06 0.176E-05 -.190E+03   -.529E-13 -.286E-13 0.188E+03   0.472E-05 0.194E-05 0.192E+01
 -----------------------------------------------------------------------------------------------
   -.187E-04 -.216E-05 -.353E-01   -.971E-14 0.313E-14 0.000E+00   0.339E-04 0.103E-04 0.473E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000003     -0.000002      0.155174
      0.00000      0.00000      2.33311        -0.000003     -0.000001     -0.143843
      1.42873      0.82488      4.60593        -0.000002     -0.000001     -0.020965
      2.85746      1.64976      6.87773         0.000007      0.000002     -0.019216
      0.00000      0.00000      9.14835         0.000001      0.000002      0.028850
 -----------------------------------------------------------------------------------
    total drift:                                0.000017      0.000009      0.013610


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93632135 eV

  energy  without entropy=      -13.93603962  energy(sigma->0) =      -13.93622744
 
 d Force = 0.4668186E-03[ 0.891E-04, 0.845E-03]  d Energy = 0.5388911E-03-0.721E-04
 d Force =-0.4733300E+01[-0.474E+01,-0.472E+01]  d Ewald  =-0.4733301E+01 0.933E-06


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


    POTLOK:  cpu time      1.9612: real time      1.9728


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.792E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.0529
 eigenvalue spectrum of G is 15.0529


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


    WAVPRE:  cpu time      0.0059: real time      0.0640
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0306: real time      0.0308
    POTLOK:  cpu time      1.9599: real time      1.9720
    EDDIAG:  cpu time     65.9137: real time     66.4939
    CHARGE:  cpu time      0.1283: real time      0.1296
 writing wavefunctions
     LOOP+:  cpu time   1132.3191: real time   1143.0187


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


    POTLOK:  cpu time      0.7242: real time      0.7303
    SETDIJ:  cpu time      1.2416: real time      1.2471
    TRIAL :  cpu time     66.3645: real time     66.9698
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1286: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     68.4643: real time     69.0832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4424799E-02  (-0.1789780E-02)
 number of electron      15.0000000 magnetization      -0.2758378
 augmentation part        0.0011004 magnetization       0.0000238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.87396856
  -Hartree energ DENC   =      -751.88623222
  -exchange      EXHF   =        33.64501212
  -V(xc)+E(xc)   XCENC  =       -83.44272063
  PAW double counting   =    100628.36647244  -100527.42579309
  entropy T*S    EENTRO =        -0.00047015
  eigenvalues    EBANDS =       -36.64353812
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93188844 eV

  energy without entropy =      -13.93141829  energy(sigma->0) =      -13.93173172
  exchange ACFDT corr.  =        -0.00418317  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7277
    SETDIJ:  cpu time      1.2412: real time      1.2466
    TRIAL :  cpu time     65.7055: real time     66.3064
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1290: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.7995: real time     68.4134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1393397E-02  (-0.1383342E-02)
 number of electron      15.0000000 magnetization      -0.2758357
 augmentation part        0.0011132 magnetization       0.0000312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.87396856
  -Hartree energ DENC   =      -752.46401571
  -exchange      EXHF   =        33.64784271
  -V(xc)+E(xc)   XCENC  =       -83.44176362
  PAW double counting   =    100633.56092706  -100532.62030792
  entropy T*S    EENTRO =        -0.00049351
  eigenvalues    EBANDS =       -36.07084701
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93328184 eV

  energy without entropy =      -13.93278833  energy(sigma->0) =      -13.93311733
  exchange ACFDT corr.  =        -0.00421155  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7282
    SETDIJ:  cpu time      1.2415: real time      1.2466
    TRIAL :  cpu time     65.7140: real time     66.3132
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.8084: real time     68.4203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137761E-02  (-0.1001353E-02)
 number of electron      15.0000000 magnetization      -0.2758458
 augmentation part        0.0011284 magnetization       0.0000371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.87396856
  -Hartree energ DENC   =      -752.78251456
  -exchange      EXHF   =        33.65011309
  -V(xc)+E(xc)   XCENC  =       -83.44103448
  PAW double counting   =    100637.93915361  -100536.99855592
  entropy T*S    EENTRO =        -0.00051145
  eigenvalues    EBANDS =       -35.75644063
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93441960 eV

  energy without entropy =      -13.93390815  energy(sigma->0) =      -13.93424912
  exchange ACFDT corr.  =        -0.00423319  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7281
    SETDIJ:  cpu time      1.2429: real time      1.2482
    TRIAL :  cpu time     65.5128: real time     66.1085
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1288: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     67.6085: real time     68.2173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8153126E-03  (-0.5823474E-03)
 number of electron      15.0000000 magnetization      -0.2758646
 augmentation part        0.0011426 magnetization       0.0000419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.87396856
  -Hartree energ DENC   =      -752.68136593
  -exchange      EXHF   =        33.65081853
  -V(xc)+E(xc)   XCENC  =       -83.44086954
  PAW double counting   =    100640.37798299  -100539.43740893
  entropy T*S    EENTRO =        -0.00053139
  eigenvalues    EBANDS =       -35.85923340
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93523491 eV

  energy without entropy =      -13.93470352  energy(sigma->0) =      -13.93505778
  exchange ACFDT corr.  =        -0.00424611  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7279
    SETDIJ:  cpu time      1.2424: real time      1.2477
    TRIAL :  cpu time     65.6365: real time     66.2389
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1295: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     67.7324: real time     68.3476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4566660E-03  (-0.3027829E-03)
 number of electron      15.0000000 magnetization      -0.2758712
 augmentation part        0.0011546 magnetization       0.0000457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.87396856
  -Hartree energ DENC   =      -752.49256765
  -exchange      EXHF   =        33.65080767
  -V(xc)+E(xc)   XCENC  =       -83.44093551
  PAW double counting   =    100643.36916830  -100542.42852579
  entropy T*S    EENTRO =        -0.00054989
  eigenvalues    EBANDS =       -36.04846002
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93569158 eV

  energy without entropy =      -13.93514169  energy(sigma->0) =      -13.93550828
  exchange ACFDT corr.  =        -0.00426048  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7284
    SETDIJ:  cpu time      1.2463: real time      1.2516
    TRIAL :  cpu time     65.8567: real time     66.4576
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.9563: real time     68.5700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2465118E-03  (-0.1928336E-03)
 number of electron      15.0000000 magnetization      -0.2758646
 augmentation part        0.0011648 magnetization       0.0000487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.87396856
  -Hartree energ DENC   =      -752.46235591
  -exchange      EXHF   =        33.65090329
  -V(xc)+E(xc)   XCENC  =       -83.44092838
  PAW double counting   =    100649.08005711  -100548.13939446
  entropy T*S    EENTRO =        -0.00056387
  eigenvalues    EBANDS =       -36.07902266
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93593809 eV

  energy without entropy =      -13.93537422  energy(sigma->0) =      -13.93575013
  exchange ACFDT corr.  =        -0.00427702  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7278
    SETDIJ:  cpu time      1.2453: real time      1.2506
    TRIAL :  cpu time     65.7018: real time     66.3022
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     67.7995: real time     68.4126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1561108E-03  (-0.1090809E-03)
 number of electron      15.0000000 magnetization      -0.2758610
 augmentation part        0.0011734 magnetization       0.0000510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.87396856
  -Hartree energ DENC   =      -752.54364913
  -exchange      EXHF   =        33.65112749
  -V(xc)+E(xc)   XCENC  =       -83.44085099
  PAW double counting   =    100656.72708070  -100555.78636112
  entropy T*S    EENTRO =        -0.00057566
  eigenvalues    EBANDS =       -35.99823010
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93609420 eV

  energy without entropy =      -13.93551854  energy(sigma->0) =      -13.93590231
  exchange ACFDT corr.  =        -0.00429217  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7279
    SETDIJ:  cpu time      1.2450: real time      1.2503
    TRIAL :  cpu time     65.8559: real time     66.4555
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1299: real time      0.1313
    --------------------------------------------
      LOOP:  cpu time     67.9550: real time     68.5672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8961154E-04  (-0.7170354E-04)
 number of electron      15.0000000 magnetization      -0.2758652
 augmentation part        0.0011809 magnetization       0.0000526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.87396856
  -Hartree energ DENC   =      -752.59301653
  -exchange      EXHF   =        33.65120572
  -V(xc)+E(xc)   XCENC  =       -83.44082085
  PAW double counting   =    100664.35103316  -100563.41030135
  entropy T*S    EENTRO =        -0.00058642
  eigenvalues    EBANDS =       -35.94906112
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93618381 eV

  energy without entropy =      -13.93559740  energy(sigma->0) =      -13.93598834
  exchange ACFDT corr.  =        -0.00430491  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7287
    SETDIJ:  cpu time      1.2411: real time      1.2463
    TRIAL :  cpu time     65.6203: real time     66.2168
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1285: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     67.7146: real time     68.3238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6096609E-04  (-0.4605864E-04)
 number of electron      15.0000000 magnetization      -0.2758697
 augmentation part        0.0011881 magnetization       0.0000537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.87396856
  -Hartree energ DENC   =      -752.56943870
  -exchange      EXHF   =        33.65110094
  -V(xc)+E(xc)   XCENC  =       -83.44086342
  PAW double counting   =    100672.03944356  -100571.09870783
  entropy T*S    EENTRO =        -0.00059536
  eigenvalues    EBANDS =       -35.97254572
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93624478 eV

  energy without entropy =      -13.93564941  energy(sigma->0) =      -13.93604632
  exchange ACFDT corr.  =        -0.00431529  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7281
    SETDIJ:  cpu time      1.2460: real time      1.2514
    TRIAL :  cpu time     65.7835: real time     66.3886
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1297: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time     67.8833: real time     68.5014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3854441E-04  (-0.2750669E-04)
 number of electron      15.0000000 magnetization      -0.2758712
 augmentation part        0.0011955 magnetization       0.0000543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.87396856
  -Hartree energ DENC   =      -752.53005343
  -exchange      EXHF   =        33.65099099
  -V(xc)+E(xc)   XCENC  =       -83.44091182
  PAW double counting   =    100680.84409970  -100579.90336398
  entropy T*S    EENTRO =        -0.00060317
  eigenvalues    EBANDS =       -36.01180222
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93628332 eV

  energy without entropy =      -13.93568015  energy(sigma->0) =      -13.93608227
  exchange ACFDT corr.  =        -0.00432379  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7286
    SETDIJ:  cpu time      1.2410: real time      1.2464
    TRIAL :  cpu time     65.5859: real time     66.1800
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1283: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     67.6797: real time     68.2867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2325723E-04  (-0.1678753E-04)
 number of electron      15.0000000 magnetization      -0.2758717
 augmentation part        0.0012027 magnetization       0.0000547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.87396856
  -Hartree energ DENC   =      -752.52338727
  -exchange      EXHF   =        33.65099845
  -V(xc)+E(xc)   XCENC  =       -83.44091575
  PAW double counting   =    100691.55887158  -100590.61815561
  entropy T*S    EENTRO =        -0.00061090
  eigenvalues    EBANDS =       -36.01846761
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93630658 eV

  energy without entropy =      -13.93569568  energy(sigma->0) =      -13.93610295
  exchange ACFDT corr.  =        -0.00433179  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7284
    SETDIJ:  cpu time      1.2425: real time      1.2479
    TRIAL :  cpu time     65.7248: real time     66.3259
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1285: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     67.8205: real time     68.4345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1421734E-04  (-0.9870030E-05)
 number of electron      15.0000000 magnetization      -0.2758723
 augmentation part        0.0012091 magnetization       0.0000549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.87396856
  -Hartree energ DENC   =      -752.54205034
  -exchange      EXHF   =        33.65108147
  -V(xc)+E(xc)   XCENC  =       -83.44088801
  PAW double counting   =    100702.87655282  -100601.93586252
  entropy T*S    EENTRO =        -0.00061819
  eigenvalues    EBANDS =       -35.99989613
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93632080 eV

  energy without entropy =      -13.93570261  energy(sigma->0) =      -13.93611473
  exchange ACFDT corr.  =        -0.00434002  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7276
    SETDIJ:  cpu time      1.2409: real time      1.2463
    TRIAL :  cpu time     65.6726: real time     66.2750
    CORREC:  cpu time      0.0015: real time      0.0016
    EDDIAG:  cpu time     65.9370: real time     66.5104
    CHARGE:  cpu time      0.1279: real time      0.1292
    --------------------------------------------
      LOOP:  cpu time    133.7022: real time    134.8909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8316580E-05  (-0.5940370E-05)
 number of electron      15.0000000 magnetization      -0.2758726
 augmentation part        0.0012144 magnetization       0.0000549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.87396856
  -Hartree energ DENC   =      -752.55627956
  -exchange      EXHF   =        33.65115160
  -V(xc)+E(xc)   XCENC  =       -83.44086597
  PAW double counting   =    100713.34753497  -100612.40685309
  entropy T*S    EENTRO =        -0.00062448
  eigenvalues    EBANDS =       -35.98574418
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93632911 eV

  energy without entropy =      -13.93570463  energy(sigma->0) =      -13.93612095
  exchange ACFDT corr.  =        -0.00434779  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9736


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8029       2 -69.7050       3 -69.8067       4 -69.7093       5 -69.7859
 
 
 
 E-fermi :   3.2269     XC(G=0):  -5.0811     alpha+bet : -8.9779

 Fermi energy:         3.2269148810

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0319      1.00000
      2     -10.0028      1.00000
      3      -8.5918      1.00000
      4      -6.6436      1.00000
      5      -4.0627      1.00000
      6      -1.3810      1.00000
      7       1.9970      1.00000
      8       4.8706     -0.00000
      9       5.4132     -0.00000
     10       7.9747     -0.00000
     11       8.1201     -0.00000
     12      11.9598      0.00000
     13      12.2954      0.00000
     14      15.8991      0.00000
     15      15.9069      0.00000
     16      15.9286      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4209      1.00000
      2      -9.3898      1.00000
      3      -7.9755      1.00000
      4      -6.0205      1.00000
      5      -3.4247      1.00000
      6      -0.7582      1.00000
      7       2.6184      1.00007
      8       5.3996     -0.00000
      9       5.9233     -0.00000
     10       8.4365     -0.00000
     11       8.5727     -0.00000
     12      10.4971      0.00000
     13      11.1540      0.00000
     14      12.3076      0.00000
     15      12.4628      0.00000
     16      12.9239      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4209      1.00000
      2      -9.3898      1.00000
      3      -7.9755      1.00000
      4      -6.0205      1.00000
      5      -3.4247      1.00000
      6      -0.7582      1.00000
      7       2.6184      1.00007
      8       5.3996     -0.00000
      9       5.9233     -0.00000
     10       8.4365     -0.00000
     11       8.5727     -0.00000
     12      10.4971      0.00000
     13      11.1541      0.00000
     14      12.3076      0.00000
     15      12.4628      0.00000
     16      12.9239      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4209      1.00000
      2      -9.3898      1.00000
      3      -7.9755      1.00000
      4      -6.0205      1.00000
      5      -3.4247      1.00000
      6      -0.7582      1.00000
      7       2.6184      1.00007
      8       5.3996     -0.00000
      9       5.9233     -0.00000
     10       8.4365     -0.00000
     11       8.5727     -0.00000
     12      10.4971      0.00000
     13      11.1540      0.00000
     14      12.3076      0.00000
     15      12.4628      0.00000
     16      12.9239      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5869      1.00000
      2      -7.5488      1.00000
      3      -6.1257      1.00000
      4      -4.1556      1.00000
      5      -1.5411      1.00000
      6       1.0443      1.00000
      7       3.8016     -0.00019
      8       4.7306     -0.00000
      9       5.4997     -0.00000
     10       6.5852     -0.00000
     11       7.1744     -0.00000
     12       7.5061     -0.00000
     13       8.3989     -0.00000
     14       9.9464      0.00000
     15      10.2171      0.00000
     16      10.5798      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5869      1.00000
      2      -7.5488      1.00000
      3      -6.1257      1.00000
      4      -4.1556      1.00000
      5      -1.5411      1.00000
      6       1.0443      1.00000
      7       3.8016     -0.00019
      8       4.7306     -0.00000
      9       5.4997     -0.00000
     10       6.5852     -0.00000
     11       7.1744     -0.00000
     12       7.5061     -0.00000
     13       8.3989     -0.00000
     14       9.9464      0.00000
     15      10.2171      0.00000
     16      10.5799      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5869      1.00000
      2      -7.5488      1.00000
      3      -6.1257      1.00000
      4      -4.1556      1.00000
      5      -1.5411      1.00000
      6       1.0443      1.00000
      7       3.8016     -0.00019
      8       4.7306     -0.00000
      9       5.4997     -0.00000
     10       6.5852     -0.00000
     11       7.1744     -0.00000
     12       7.5061     -0.00000
     13       8.3989     -0.00000
     14       9.9464      0.00000
     15      10.2171      0.00000
     16      10.5798      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5194      1.00000
      2      -4.4712      1.00000
      3      -3.0496      1.00000
      4      -1.2429      1.00000
      5      -1.1515      1.00000
      6      -0.2183      1.00000
      7       1.1218      1.00000
      8       2.1000      1.00000
      9       3.4079     -0.01141
     10       4.2134     -0.00000
     11       5.8297     -0.00000
     12       7.2483     -0.00000
     13       8.0777     -0.00000
     14       9.5889      0.00000
     15      10.0006      0.00000
     16      10.5533      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5194      1.00000
      2      -4.4712      1.00000
      3      -3.0496      1.00000
      4      -1.2429      1.00000
      5      -1.1515      1.00000
      6      -0.2183      1.00000
      7       1.1218      1.00000
      8       2.1000      1.00000
      9       3.4079     -0.01141
     10       4.2134     -0.00000
     11       5.8297     -0.00000
     12       7.2483     -0.00000
     13       8.0777     -0.00000
     14       9.5890      0.00000
     15      10.0006      0.00000
     16      10.4622      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5194      1.00000
      2      -4.4712      1.00000
      3      -3.0496      1.00000
      4      -1.2429      1.00000
      5      -1.1515      1.00000
      6      -0.2183      1.00000
      7       1.1218      1.00000
      8       2.1000      1.00000
      9       3.4079     -0.01141
     10       4.2134     -0.00000
     11       5.8297     -0.00000
     12       7.2483     -0.00000
     13       8.0777     -0.00000
     14       9.5890      0.00000
     15      10.0007      0.00000
     16      10.3575      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1988      1.00000
      2      -8.1634      1.00000
      3      -6.7431      1.00000
      4      -4.7771      1.00000
      5      -2.1613      1.00000
      6       0.4652      1.00000
      7       3.7526     -0.00065
      8       6.2583     -0.00000
      9       6.8527     -0.00000
     10       7.7349     -0.00000
     11       7.8394     -0.00000
     12       8.4978     -0.00000
     13       8.7065      0.00000
     14       9.5248      0.00000
     15       9.7517      0.00000
     16       9.8018      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1988      1.00000
      2      -8.1634      1.00000
      3      -6.7431      1.00000
      4      -4.7771      1.00000
      5      -2.1613      1.00000
      6       0.4652      1.00000
      7       3.7526     -0.00065
      8       6.2583     -0.00000
      9       6.8527     -0.00000
     10       7.7349     -0.00000
     11       7.8394     -0.00000
     12       8.4978     -0.00000
     13       8.7065      0.00000
     14       9.5248      0.00000
     15       9.7517      0.00000
     16       9.7972      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1988      1.00000
      2      -8.1634      1.00000
      3      -6.7431      1.00000
      4      -4.7771      1.00000
      5      -2.1613      1.00000
      6       0.4652      1.00000
      7       3.7526     -0.00065
      8       6.2583     -0.00000
      9       6.8527     -0.00000
     10       7.7349     -0.00000
     11       7.8394     -0.00000
     12       8.4978     -0.00000
     13       8.7065      0.00000
     14       9.5248      0.00000
     15       9.7517      0.00000
     16       9.8019      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7507      1.00000
      2      -5.7070      1.00000
      3      -4.2797      1.00000
      4      -2.3125      1.00000
      5       0.2224      1.00000
      6       1.6992      1.00000
      7       2.5767      1.00002
      8       3.4315     -0.02704
      9       4.3893     -0.00000
     10       5.5435     -0.00000
     11       6.0830     -0.00000
     12       6.4568     -0.00000
     13       7.1322     -0.00000
     14       8.1850     -0.00000
     15       8.6588     -0.00000
     16       9.0285      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7507      1.00000
      2      -5.7070      1.00000
      3      -4.2797      1.00000
      4      -2.3125      1.00000
      5       0.2224      1.00000
      6       1.6992      1.00000
      7       2.5767      1.00002
      8       3.4315     -0.02704
      9       4.3893     -0.00000
     10       5.5435     -0.00000
     11       6.0830     -0.00000
     12       6.4568     -0.00000
     13       7.1322     -0.00000
     14       8.1848     -0.00000
     15       8.6601     -0.00000
     16       9.0285      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7507      1.00000
      2      -5.7070      1.00000
      3      -4.2797      1.00000
      4      -2.3125      1.00000
      5       0.2224      1.00000
      6       1.6992      1.00000
      7       2.5767      1.00002
      8       3.4315     -0.02704
      9       4.3893     -0.00000
     10       5.5435     -0.00000
     11       6.0830     -0.00000
     12       6.4568     -0.00000
     13       7.1322     -0.00000
     14       8.1847     -0.00000
     15       8.6640     -0.00000
     16       9.0286      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7507      1.00000
      2      -5.7070      1.00000
      3      -4.2797      1.00000
      4      -2.3125      1.00000
      5       0.2224      1.00000
      6       1.6992      1.00000
      7       2.5767      1.00002
      8       3.4315     -0.02704
      9       4.3893     -0.00000
     10       5.5435     -0.00000
     11       6.0830     -0.00000
     12       6.4568     -0.00000
     13       7.1322     -0.00000
     14       8.1848     -0.00000
     15       8.6589     -0.00000
     16       9.0285      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7507      1.00000
      2      -5.7070      1.00000
      3      -4.2797      1.00000
      4      -2.3125      1.00000
      5       0.2224      1.00000
      6       1.6992      1.00000
      7       2.5767      1.00002
      8       3.4315     -0.02704
      9       4.3893     -0.00000
     10       5.5435     -0.00000
     11       6.0830     -0.00000
     12       6.4568     -0.00000
     13       7.1322     -0.00000
     14       8.1847     -0.00000
     15       8.6587     -0.00000
     16       9.0286      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7507      1.00000
      2      -5.7070      1.00000
      3      -4.2797      1.00000
      4      -2.3125      1.00000
      5       0.2224      1.00000
      6       1.6992      1.00000
      7       2.5767      1.00002
      8       3.4315     -0.02704
      9       4.3893     -0.00000
     10       5.5435     -0.00000
     11       6.0830     -0.00000
     12       6.4568     -0.00000
     13       7.1322     -0.00000
     14       8.1850     -0.00000
     15       8.6597     -0.00000
     16       9.0284      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0841      1.00000
      2      -3.0490      1.00000
      3      -2.0423      1.00000
      4      -2.0232      1.00000
      5      -0.8777      1.00000
      6      -0.4486      1.00000
      7       1.1165      1.00000
      8       1.9815      1.00000
      9       3.9443     -0.00000
     10       4.1095     -0.00000
     11       5.2188     -0.00000
     12       6.2367     -0.00000
     13       6.5037     -0.00000
     14       6.9982     -0.00000
     15       7.8592     -0.00000
     16       9.2481      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0841      1.00000
      2      -3.0490      1.00000
      3      -2.0423      1.00000
      4      -2.0232      1.00000
      5      -0.8777      1.00000
      6      -0.4486      1.00000
      7       1.1165      1.00000
      8       1.9815      1.00000
      9       3.9443     -0.00000
     10       4.1095     -0.00000
     11       5.2188     -0.00000
     12       6.2367     -0.00000
     13       6.5037     -0.00000
     14       6.9982     -0.00000
     15       7.8592     -0.00000
     16       9.2481      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0841      1.00000
      2      -3.0490      1.00000
      3      -2.0423      1.00000
      4      -2.0232      1.00000
      5      -0.8777      1.00000
      6      -0.4486      1.00000
      7       1.1165      1.00000
      8       1.9815      1.00000
      9       3.9443     -0.00000
     10       4.1095     -0.00000
     11       5.2188     -0.00000
     12       6.2367     -0.00000
     13       6.5037     -0.00000
     14       6.9982     -0.00000
     15       7.8592     -0.00000
     16       9.2481      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6844      1.00000
      2      -2.6479      1.00000
      3      -1.2505      1.00000
      4       0.4956      1.00000
      5       0.5772      1.00000
      6       0.5929      1.00000
      7       1.4199      1.00000
      8       1.6257      1.00000
      9       2.7896      1.00417
     10       2.8895      1.01890
     11       4.3205     -0.00000
     12       4.9633     -0.00000
     13       5.6619     -0.00000
     14       6.0008     -0.00000
     15       7.6659     -0.00000
     16       7.6983     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6844      1.00000
      2      -2.6479      1.00000
      3      -1.2505      1.00000
      4       0.4956      1.00000
      5       0.5772      1.00000
      6       0.5929      1.00000
      7       1.4199      1.00000
      8       1.6257      1.00000
      9       2.7896      1.00417
     10       2.8895      1.01890
     11       4.3205     -0.00000
     12       4.9633     -0.00000
     13       5.6619     -0.00000
     14       6.0008     -0.00000
     15       7.6659     -0.00000
     16       7.6983     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6844      1.00000
      2      -2.6479      1.00000
      3      -1.2505      1.00000
      4       0.4956      1.00000
      5       0.5772      1.00000
      6       0.5929      1.00000
      7       1.4199      1.00000
      8       1.6257      1.00000
      9       2.7896      1.00417
     10       2.8895      1.01890
     11       4.3205     -0.00000
     12       4.9633     -0.00000
     13       5.6619     -0.00000
     14       6.0008     -0.00000
     15       7.6659     -0.00000
     16       7.6983     -0.00000
 Fermi energy:         3.2269148810

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1247      1.00000
      2     -10.1359      1.00000
      3      -8.6895      1.00000
      4      -6.7698      1.00000
      5      -4.1688      1.00000
      6      -1.5724      1.00000
      7       1.9087      1.00000
      8       4.8024     -0.00000
      9       5.3883     -0.00000
     10       7.9346     -0.00000
     11       8.0693     -0.00000
     12      11.9069      0.00000
     13      12.2548      0.00000
     14      15.8474      0.00000
     15      15.8500      0.00000
     16      15.8541      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5147      1.00000
      2      -9.5253      1.00000
      3      -8.0750      1.00000
      4      -6.1505      1.00000
      5      -3.5345      1.00000
      6      -0.9586      1.00000
      7       2.5269      1.00000
      8       5.3279     -0.00000
      9       5.8985     -0.00000
     10       8.3930     -0.00000
     11       8.5267     -0.00000
     12      10.4201      0.00000
     13      11.0364      0.00000
     14      12.2359      0.00000
     15      12.4023      0.00000
     16      12.8722      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5147      1.00000
      2      -9.5253      1.00000
      3      -8.0750      1.00000
      4      -6.1505      1.00000
      5      -3.5345      1.00000
      6      -0.9586      1.00000
      7       2.5269      1.00000
      8       5.3279     -0.00000
      9       5.8985     -0.00000
     10       8.3930     -0.00000
     11       8.5267     -0.00000
     12      10.4201      0.00000
     13      11.0364      0.00000
     14      12.2359      0.00000
     15      12.4023      0.00000
     16      12.8722      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5147      1.00000
      2      -9.5253      1.00000
      3      -8.0750      1.00000
      4      -6.1505      1.00000
      5      -3.5345      1.00000
      6      -0.9586      1.00000
      7       2.5269      1.00000
      8       5.3279     -0.00000
      9       5.8985     -0.00000
     10       8.3930     -0.00000
     11       8.5267     -0.00000
     12      10.4201      0.00000
     13      11.0364      0.00000
     14      12.2359      0.00000
     15      12.4023      0.00000
     16      12.8722      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6838      1.00000
      2      -7.6921      1.00000
      3      -6.2299      1.00000
      4      -4.2948      1.00000
      5      -1.6540      1.00000
      6       0.8433      1.00000
      7       3.7186     -0.00143
      8       4.5692     -0.00000
      9       5.3457     -0.00000
     10       6.4918     -0.00000
     11       7.0905     -0.00000
     12       7.4694     -0.00000
     13       8.2748     -0.00000
     14       9.9031      0.00000
     15      10.1417      0.00000
     16      10.5180      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6838      1.00000
      2      -7.6921      1.00000
      3      -6.2299      1.00000
      4      -4.2948      1.00000
      5      -1.6540      1.00000
      6       0.8433      1.00000
      7       3.7186     -0.00143
      8       4.5692     -0.00000
      9       5.3457     -0.00000
     10       6.4918     -0.00000
     11       7.0905     -0.00000
     12       7.4694     -0.00000
     13       8.2748     -0.00000
     14       9.9031      0.00000
     15      10.1417      0.00000
     16      10.5180      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6838      1.00000
      2      -7.6921      1.00000
      3      -6.2299      1.00000
      4      -4.2948      1.00000
      5      -1.6540      1.00000
      6       0.8433      1.00000
      7       3.7186     -0.00143
      8       4.5692     -0.00000
      9       5.3457     -0.00000
     10       6.4918     -0.00000
     11       7.0905     -0.00000
     12       7.4694     -0.00000
     13       8.2748     -0.00000
     14       9.9031      0.00000
     15      10.1417      0.00000
     16      10.5180      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6222      1.00000
      2      -4.6299      1.00000
      3      -3.1591      1.00000
      4      -1.3548      1.00000
      5      -1.2846      1.00000
      6      -0.3728      1.00000
      7       1.0369      1.00000
      8       1.9104      1.00000
      9       3.2340      0.47146
     10       3.9926     -0.00000
     11       5.7150     -0.00000
     12       7.1538     -0.00000
     13       7.9203     -0.00000
     14       9.5215      0.00000
     15       9.9709      0.00000
     16      10.1236      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6222      1.00000
      2      -4.6299      1.00000
      3      -3.1591      1.00000
      4      -1.3548      1.00000
      5      -1.2846      1.00000
      6      -0.3728      1.00000
      7       1.0369      1.00000
      8       1.9104      1.00000
      9       3.2340      0.47146
     10       3.9926     -0.00000
     11       5.7150     -0.00000
     12       7.1538     -0.00000
     13       7.9203     -0.00000
     14       9.5215      0.00000
     15       9.9708      0.00000
     16      10.1236      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6222      1.00000
      2      -4.6299      1.00000
      3      -3.1591      1.00000
      4      -1.3548      1.00000
      5      -1.2846      1.00000
      6      -0.3728      1.00000
      7       1.0369      1.00000
      8       1.9104      1.00000
      9       3.2340      0.47146
     10       3.9926     -0.00000
     11       5.7150     -0.00000
     12       7.1538     -0.00000
     13       7.9203     -0.00000
     14       9.5215      0.00000
     15       9.9709      0.00000
     16      10.1402      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2945      1.00000
      2      -8.3036      1.00000
      3      -6.8456      1.00000
      4      -4.9133      1.00000
      5      -2.2756      1.00000
      6       0.2546      1.00000
      7       3.6567     -0.00488
      8       6.1697     -0.00000
      9       6.8323     -0.00000
     10       7.6568     -0.00000
     11       7.7663     -0.00000
     12       8.3481     -0.00000
     13       8.5618     -0.00000
     14       9.4594      0.00000
     15       9.6832      0.00000
     16       9.7308      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2945      1.00000
      2      -8.3036      1.00000
      3      -6.8456      1.00000
      4      -4.9133      1.00000
      5      -2.2756      1.00000
      6       0.2546      1.00000
      7       3.6567     -0.00488
      8       6.1697     -0.00000
      9       6.8323     -0.00000
     10       7.6568     -0.00000
     11       7.7663     -0.00000
     12       8.3481     -0.00000
     13       8.5618     -0.00000
     14       9.4594      0.00000
     15       9.6832      0.00000
     16       9.7310      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2945      1.00000
      2      -8.3036      1.00000
      3      -6.8456      1.00000
      4      -4.9133      1.00000
      5      -2.2756      1.00000
      6       0.2546      1.00000
      7       3.6567     -0.00488
      8       6.1697     -0.00000
      9       6.8323     -0.00000
     10       7.6568     -0.00000
     11       7.7663     -0.00000
     12       8.3481     -0.00000
     13       8.5618     -0.00000
     14       9.4594      0.00000
     15       9.6832      0.00000
     16       9.7370      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8500      1.00000
      2      -5.8569      1.00000
      3      -4.3855      1.00000
      4      -2.4533      1.00000
      5       0.1224      1.00000
      6       1.6127      1.00000
      7       2.4550      1.00000
      8       3.1281      0.87002
      9       4.2771     -0.00000
     10       5.4568     -0.00000
     11       5.9420     -0.00000
     12       6.3236     -0.00000
     13       7.0133     -0.00000
     14       8.1094     -0.00000
     15       8.5517     -0.00000
     16       8.9952      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8500      1.00000
      2      -5.8569      1.00000
      3      -4.3855      1.00000
      4      -2.4533      1.00000
      5       0.1224      1.00000
      6       1.6127      1.00000
      7       2.4550      1.00000
      8       3.1281      0.87001
      9       4.2771     -0.00000
     10       5.4568     -0.00000
     11       5.9420     -0.00000
     12       6.3236     -0.00000
     13       7.0133     -0.00000
     14       8.1094     -0.00000
     15       8.5562     -0.00000
     16       8.9952      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8500      1.00000
      2      -5.8569      1.00000
      3      -4.3855      1.00000
      4      -2.4533      1.00000
      5       0.1224      1.00000
      6       1.6127      1.00000
      7       2.4550      1.00000
      8       3.1281      0.87003
      9       4.2771     -0.00000
     10       5.4568     -0.00000
     11       5.9420     -0.00000
     12       6.3236     -0.00000
     13       7.0133     -0.00000
     14       8.1094     -0.00000
     15       8.5543     -0.00000
     16       8.9952      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8500      1.00000
      2      -5.8569      1.00000
      3      -4.3855      1.00000
      4      -2.4533      1.00000
      5       0.1224      1.00000
      6       1.6127      1.00000
      7       2.4550      1.00000
      8       3.1281      0.87002
      9       4.2771     -0.00000
     10       5.4568     -0.00000
     11       5.9420     -0.00000
     12       6.3236     -0.00000
     13       7.0133     -0.00000
     14       8.1093     -0.00000
     15       8.5581     -0.00000
     16       8.9952      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8500      1.00000
      2      -5.8569      1.00000
      3      -4.3855      1.00000
      4      -2.4533      1.00000
      5       0.1224      1.00000
      6       1.6127      1.00000
      7       2.4550      1.00000
      8       3.1281      0.87003
      9       4.2771     -0.00000
     10       5.4568     -0.00000
     11       5.9420     -0.00000
     12       6.3236     -0.00000
     13       7.0133     -0.00000
     14       8.1093     -0.00000
     15       8.5514     -0.00000
     16       8.9951      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8500      1.00000
      2      -5.8569      1.00000
      3      -4.3855      1.00000
      4      -2.4533      1.00000
      5       0.1224      1.00000
      6       1.6127      1.00000
      7       2.4550      1.00000
      8       3.1281      0.87002
      9       4.2771     -0.00000
     10       5.4568     -0.00000
     11       5.9420     -0.00000
     12       6.3236     -0.00000
     13       7.0133     -0.00000
     14       8.1094     -0.00000
     15       8.5516     -0.00000
     16       8.9950      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1911      1.00000
      2      -3.1473      1.00000
      3      -2.1967      1.00000
      4      -2.1941      1.00000
      5      -0.9812      1.00000
      6      -0.5555      1.00000
      7       1.0279      1.00000
      8       1.7648      1.00000
      9       3.8291     -0.00009
     10       4.0033     -0.00000
     11       5.1287     -0.00000
     12       6.1083     -0.00000
     13       6.2986     -0.00000
     14       6.7838     -0.00000
     15       7.7728     -0.00000
     16       9.1494      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1911      1.00000
      2      -3.1473      1.00000
      3      -2.1967      1.00000
      4      -2.1940      1.00000
      5      -0.9812      1.00000
      6      -0.5555      1.00000
      7       1.0279      1.00000
      8       1.7648      1.00000
      9       3.8291     -0.00009
     10       4.0033     -0.00000
     11       5.1287     -0.00000
     12       6.1083     -0.00000
     13       6.2986     -0.00000
     14       6.7838     -0.00000
     15       7.7728     -0.00000
     16       9.1482      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1911      1.00000
      2      -3.1473      1.00000
      3      -2.1967      1.00000
      4      -2.1941      1.00000
      5      -0.9812      1.00000
      6      -0.5555      1.00000
      7       1.0279      1.00000
      8       1.7648      1.00000
      9       3.8291     -0.00009
     10       4.0033     -0.00000
     11       5.1287     -0.00000
     12       6.1083     -0.00000
     13       6.2986     -0.00000
     14       6.7838     -0.00000
     15       7.7728     -0.00000
     16       9.1491      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7841      1.00000
      2      -2.8013      1.00000
      3      -1.3535      1.00000
      4       0.3773      1.00000
      5       0.4801      1.00000
      6       0.4980      1.00000
      7       1.3049      1.00000
      8       1.4818      1.00000
      9       2.7056      1.00071
     10       2.7883      1.00400
     11       4.1468     -0.00000
     12       4.8399     -0.00000
     13       5.4991     -0.00000
     14       5.7908     -0.00000
     15       7.5477     -0.00000
     16       7.5960     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7841      1.00000
      2      -2.8013      1.00000
      3      -1.3535      1.00000
      4       0.3773      1.00000
      5       0.4801      1.00000
      6       0.4980      1.00000
      7       1.3049      1.00000
      8       1.4818      1.00000
      9       2.7056      1.00071
     10       2.7883      1.00400
     11       4.1468     -0.00000
     12       4.8399     -0.00000
     13       5.4991     -0.00000
     14       5.7908     -0.00000
     15       7.5477     -0.00000
     16       7.5960     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7841      1.00000
      2      -2.8013      1.00000
      3      -1.3535      1.00000
      4       0.3773      1.00000
      5       0.4801      1.00000
      6       0.4980      1.00000
      7       1.3049      1.00000
      8       1.4818      1.00000
      9       2.7056      1.00071
     10       2.7883      1.00400
     11       4.1468     -0.00000
     12       4.8399     -0.00000
     13       5.4991     -0.00000
     14       5.7908     -0.00000
     15       7.5477     -0.00000
     16       7.5960     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.763   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.763  23.487   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880  -0.000   0.000   5.465  -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
  8.064  13.765   0.000  -0.003   0.000   0.000  -0.009   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   5.469  -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  15.760  -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   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.350 -61.616  -0.000   0.119   0.000   0.000  -0.056  -0.000
-61.616  32.913   0.000  -0.072  -0.000  -0.000   0.031   0.000
 -0.000   0.000   2.134   0.000  -0.000  -0.331  -0.000   0.000
  0.119  -0.072   0.000   1.665   0.000  -0.000  -0.256  -0.000
  0.000  -0.000  -0.000   0.000   2.134   0.000  -0.000  -0.331
  0.000  -0.000  -0.331  -0.000   0.000   0.051   0.000  -0.000
 -0.056   0.031  -0.000  -0.256  -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
 -2.103   1.111   0.000   0.374   0.000  -0.000  -0.053  -0.000
  1.111  -0.587  -0.000  -0.198  -0.000   0.000   0.028   0.000
  0.000  -0.000  -0.019  -0.000   0.000   0.003   0.000  -0.000
  0.374  -0.198  -0.000  -0.038   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
 -0.053   0.028   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     44.8320: real time     45.1820
    FORNL :  cpu time      0.3914: real time      0.3971
    FORCOR:  cpu time      1.9519: real time      1.9634
    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
 -----------------------------------------------------------------------------------------------
   -.196E-05 -.220E-05 0.188E+03   0.433E-13 0.276E-13 -.186E+03   0.243E-05 0.182E-05 -.155E+01
   0.508E-06 0.295E-05 0.955E+02   0.608E-14 0.976E-14 -.959E+02   -.126E-05 -.290E-05 0.161E+00
   -.395E-05 0.457E-06 0.591E+00   -.169E-12 -.967E-13 -.638E+00   0.743E-05 0.904E-06 0.457E-01
   -.465E-05 0.687E-05 -.940E+02   0.166E-12 0.958E-13 0.945E+02   0.850E-05 -.667E-05 -.518E+00
   -.445E-05 -.102E-05 -.190E+03   -.568E-13 -.333E-13 0.188E+03   0.367E-05 0.583E-06 0.191E+01
 -----------------------------------------------------------------------------------------------
   -.149E-04 0.768E-05 -.426E-01   -.971E-14 0.313E-14 0.568E-13   0.208E-04 -.627E-05 0.526E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000001      0.150894
      0.00000      0.00000      2.33311        -0.000002      0.000000     -0.170707
      1.42873      0.82488      4.59760         0.000002      0.000001     -0.004540
      2.85746      1.64976      6.86603         0.000003      0.000000     -0.002952
      0.00000      0.00000      9.13854        -0.000002     -0.000001      0.027305
 -----------------------------------------------------------------------------------
    total drift:                                0.000007      0.000001      0.012021


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93632911 eV

  energy  without entropy=      -13.93570463  energy(sigma->0) =      -13.93612095
 
 d Force =-0.3941368E-04[-0.195E-03, 0.117E-03]  d Energy = 0.7761744E-05-0.472E-04
 d Force =-0.2945399E+01[-0.295E+01,-0.294E+01]  d Ewald  =-0.2945399E+01 0.333E-06


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


    POTLOK:  cpu time      1.9592: real time      1.9707


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.374E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.0487
 eigenvalue spectrum of G is 12.0487


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


    WAVPRE:  cpu time      0.0060: real time      0.0567
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0306: real time      0.0308
    POTLOK:  cpu time      1.9600: real time      1.9719
    EDDIAG:  cpu time     65.5991: real time     66.1726
    CHARGE:  cpu time      0.1283: real time      0.1296
 writing wavefunctions
     LOOP+:  cpu time   1065.1065: real time   1074.8528


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


    POTLOK:  cpu time      0.7233: real time      0.7295
    SETDIJ:  cpu time      1.2418: real time      1.2472
    TRIAL :  cpu time     65.6119: real time     66.2192
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1285: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     67.7112: real time     68.3323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3811087E-03  (-0.1849402E-03)
 number of electron      15.0000000 magnetization      -0.2757727
 augmentation part        0.0012174 magnetization       0.0000501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.52640874
  -Hartree energ DENC   =      -752.99185538
  -exchange      EXHF   =        33.65226415
  -V(xc)+E(xc)   XCENC  =       -83.44056503
  PAW double counting   =    100731.18872348  -100630.24819911
  entropy T*S    EENTRO =        -0.00072908
  eigenvalues    EBANDS =       -36.20338521
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93593969 eV

  energy without entropy =      -13.93521060  energy(sigma->0) =      -13.93569666
  exchange ACFDT corr.  =        -0.00445494  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7289
    SETDIJ:  cpu time      1.2444: real time      1.2502
    TRIAL :  cpu time     65.7132: real time     66.3214
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1282: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     67.8107: real time     68.4327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1166961E-03  (-0.1060216E-03)
 number of electron      15.0000000 magnetization      -0.2757601
 augmentation part        0.0012162 magnetization       0.0000522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.52640874
  -Hartree energ DENC   =      -753.18023244
  -exchange      EXHF   =        33.65296739
  -V(xc)+E(xc)   XCENC  =       -83.44032382
  PAW double counting   =    100732.41883882  -100631.47834347
  entropy T*S    EENTRO =        -0.00073820
  eigenvalues    EBANDS =       -36.01602678
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93605638 eV

  energy without entropy =      -13.93531818  energy(sigma->0) =      -13.93581032
  exchange ACFDT corr.  =        -0.00446965  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7279
    SETDIJ:  cpu time      1.2433: real time      1.2490
    TRIAL :  cpu time     65.6006: real time     66.1976
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     67.6978: real time     68.3077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8579985E-04  (-0.8560089E-04)
 number of electron      15.0000000 magnetization      -0.2757533
 augmentation part        0.0012155 magnetization       0.0000539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.52640874
  -Hartree energ DENC   =      -753.27440018
  -exchange      EXHF   =        33.65345629
  -V(xc)+E(xc)   XCENC  =       -83.44016931
  PAW double counting   =    100732.30244289  -100631.36197066
  entropy T*S    EENTRO =        -0.00074496
  eigenvalues    EBANDS =       -35.92255600
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93614218 eV

  energy without entropy =      -13.93539723  energy(sigma->0) =      -13.93589386
  exchange ACFDT corr.  =        -0.00448045  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7279
    SETDIJ:  cpu time      1.2469: real time      1.2524
    TRIAL :  cpu time     65.5486: real time     66.1404
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1286: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     67.6479: real time     68.2527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6526810E-04  (-0.5107529E-04)
 number of electron      15.0000000 magnetization      -0.2757569
 augmentation part        0.0012146 magnetization       0.0000552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.52640874
  -Hartree energ DENC   =      -753.22535880
  -exchange      EXHF   =        33.65350384
  -V(xc)+E(xc)   XCENC  =       -83.44017785
  PAW double counting   =    100730.48937726  -100629.54893701
  entropy T*S    EENTRO =        -0.00075429
  eigenvalues    EBANDS =       -35.97166291
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93620745 eV

  energy without entropy =      -13.93545316  energy(sigma->0) =      -13.93595602
  exchange ACFDT corr.  =        -0.00448729  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7290
    SETDIJ:  cpu time      1.2439: real time      1.2492
    TRIAL :  cpu time     65.7634: real time     66.3638
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1284: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     67.8609: real time     68.4740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3938779E-04  (-0.2570129E-04)
 number of electron      15.0000000 magnetization      -0.2757577
 augmentation part        0.0012139 magnetization       0.0000564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.52640874
  -Hartree energ DENC   =      -753.15446416
  -exchange      EXHF   =        33.65342775
  -V(xc)+E(xc)   XCENC  =       -83.44022484
  PAW double counting   =    100728.25720608  -100627.31672826
  entropy T*S    EENTRO =        -0.00076315
  eigenvalues    EBANDS =       -36.04250209
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93624684 eV

  energy without entropy =      -13.93548369  energy(sigma->0) =      -13.93599246
  exchange ACFDT corr.  =        -0.00449537  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7277
    SETDIJ:  cpu time      1.2418: real time      1.2473
    TRIAL :  cpu time     65.6346: real time     66.2370
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1287: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     67.7290: real time     68.3444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2045382E-04  (-0.1874508E-04)
 number of electron      15.0000000 magnetization      -0.2757525
 augmentation part        0.0012139 magnetization       0.0000571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.52640874
  -Hartree energ DENC   =      -753.14738556
  -exchange      EXHF   =        33.65348560
  -V(xc)+E(xc)   XCENC  =       -83.44021154
  PAW double counting   =    100727.28109882  -100626.34060534
  entropy T*S    EENTRO =        -0.00076960
  eigenvalues    EBANDS =       -36.04967910
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93626729 eV

  energy without entropy =      -13.93549769  energy(sigma->0) =      -13.93601076
  exchange ACFDT corr.  =        -0.00450392  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7213: real time      0.7275
    SETDIJ:  cpu time      1.2431: real time      1.2483
    TRIAL :  cpu time     65.6901: real time     66.2900
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1290: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.7856: real time     68.3983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518043E-04  (-0.1031081E-04)
 number of electron      15.0000000 magnetization      -0.2757491
 augmentation part        0.0012143 magnetization       0.0000575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.52640874
  -Hartree energ DENC   =      -753.18218050
  -exchange      EXHF   =        33.65362561
  -V(xc)+E(xc)   XCENC  =       -83.44015898
  PAW double counting   =    100727.50899730  -100626.56847671
  entropy T*S    EENTRO =        -0.00077561
  eigenvalues    EBANDS =       -36.01511257
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93628247 eV

  energy without entropy =      -13.93550686  energy(sigma->0) =      -13.93602394
  exchange ACFDT corr.  =        -0.00451127  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7285
    SETDIJ:  cpu time      1.2432: real time      1.2485
    TRIAL :  cpu time     65.5252: real time     66.1209
    CORREC:  cpu time      0.0016: real time      0.0016
    EDDIAG:  cpu time     66.1009: real time     66.6740
    CHARGE:  cpu time      0.1290: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time    133.7228: real time    134.9045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8579780E-05  (-0.7673051E-05)
 number of electron      15.0000000 magnetization      -0.2757495
 augmentation part        0.0012150 magnetization       0.0000576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.52640874
  -Hartree energ DENC   =      -753.20395971
  -exchange      EXHF   =        33.65368580
  -V(xc)+E(xc)   XCENC  =       -83.44012749
  PAW double counting   =    100728.20094529  -100627.26041800
  entropy T*S    EENTRO =        -0.00078180
  eigenvalues    EBANDS =       -35.99345122
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93629105 eV

  energy without entropy =      -13.93550925  energy(sigma->0) =      -13.93603045
  exchange ACFDT corr.  =        -0.00451796  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8949


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8073       2 -69.7074       3 -69.8046       4 -69.7060       5 -69.7827
 
 
 
 E-fermi :   3.2261     XC(G=0):  -5.0808     alpha+bet : -8.9779

 Fermi energy:         3.2261186738

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0346      1.00000
      2     -10.0023      1.00000
      3      -8.5916      1.00000
      4      -6.6453      1.00000
      5      -4.0613      1.00000
      6      -1.3811      1.00000
      7       1.9999      1.00000
      8       4.8708     -0.00000
      9       5.4132     -0.00000
     10       7.9745     -0.00000
     11       8.1208     -0.00000
     12      11.9604      0.00000
     13      12.2954      0.00000
     14      15.8958      0.00000
     15      15.9040      0.00000
     16      15.9231      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4236      1.00000
      2      -9.3892      1.00000
      3      -7.9753      1.00000
      4      -6.0223      1.00000
      5      -3.4233      1.00000
      6      -0.7584      1.00000
      7       2.6212      1.00008
      8       5.3999     -0.00000
      9       5.9233     -0.00000
     10       8.4362     -0.00000
     11       8.5733     -0.00000
     12      10.4949      0.00000
     13      11.1547      0.00000
     14      12.3078      0.00000
     15      12.4635      0.00000
     16      12.9240      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4236      1.00000
      2      -9.3892      1.00000
      3      -7.9753      1.00000
      4      -6.0223      1.00000
      5      -3.4233      1.00000
      6      -0.7584      1.00000
      7       2.6212      1.00008
      8       5.3999     -0.00000
      9       5.9233     -0.00000
     10       8.4362     -0.00000
     11       8.5733     -0.00000
     12      10.4949      0.00000
     13      11.1547      0.00000
     14      12.3078      0.00000
     15      12.4635      0.00000
     16      12.9240      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4236      1.00000
      2      -9.3892      1.00000
      3      -7.9753      1.00000
      4      -6.0223      1.00000
      5      -3.4233      1.00000
      6      -0.7584      1.00000
      7       2.6212      1.00008
      8       5.3999     -0.00000
      9       5.9233     -0.00000
     10       8.4362     -0.00000
     11       8.5733     -0.00000
     12      10.4949      0.00000
     13      11.1547      0.00000
     14      12.3078      0.00000
     15      12.4635      0.00000
     16      12.9240      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -7.5482      1.00000
      3      -6.1255      1.00000
      4      -4.1574      1.00000
      5      -1.5397      1.00000
      6       1.0441      1.00000
      7       3.8007     -0.00020
      8       4.7311     -0.00000
      9       5.5011     -0.00000
     10       6.5855     -0.00000
     11       7.1743     -0.00000
     12       7.5062     -0.00000
     13       8.3973     -0.00000
     14       9.9465      0.00000
     15      10.2178      0.00000
     16      10.5808      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -7.5482      1.00000
      3      -6.1255      1.00000
      4      -4.1574      1.00000
      5      -1.5397      1.00000
      6       1.0441      1.00000
      7       3.8007     -0.00020
      8       4.7311     -0.00000
      9       5.5011     -0.00000
     10       6.5855     -0.00000
     11       7.1743     -0.00000
     12       7.5062     -0.00000
     13       8.3973     -0.00000
     14       9.9465      0.00000
     15      10.2178      0.00000
     16      10.5808      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5896      1.00000
      2      -7.5482      1.00000
      3      -6.1255      1.00000
      4      -4.1574      1.00000
      5      -1.5397      1.00000
      6       1.0441      1.00000
      7       3.8007     -0.00020
      8       4.7311     -0.00000
      9       5.5011     -0.00000
     10       6.5855     -0.00000
     11       7.1743     -0.00000
     12       7.5062     -0.00000
     13       8.3973     -0.00000
     14       9.9465      0.00000
     15      10.2178      0.00000
     16      10.5808      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5221      1.00000
      2      -4.4706      1.00000
      3      -3.0493      1.00000
      4      -1.2451      1.00000
      5      -1.1539      1.00000
      6      -0.2174      1.00000
      7       1.1221      1.00000
      8       2.1011      1.00000
      9       3.4063     -0.01034
     10       4.2134     -0.00000
     11       5.8309     -0.00000
     12       7.2507     -0.00000
     13       8.0779     -0.00000
     14       9.5891      0.00000
     15      10.0007      0.00000
     16      10.5527      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5221      1.00000
      2      -4.4706      1.00000
      3      -3.0493      1.00000
      4      -1.2451      1.00000
      5      -1.1539      1.00000
      6      -0.2174      1.00000
      7       1.1221      1.00000
      8       2.1011      1.00000
      9       3.4063     -0.01034
     10       4.2134     -0.00000
     11       5.8308     -0.00000
     12       7.2507     -0.00000
     13       8.0779     -0.00000
     14       9.5891      0.00000
     15      10.0007      0.00000
     16      10.4506      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5221      1.00000
      2      -4.4706      1.00000
      3      -3.0493      1.00000
      4      -1.2451      1.00000
      5      -1.1539      1.00000
      6      -0.2174      1.00000
      7       1.1221      1.00000
      8       2.1011      1.00000
      9       3.4063     -0.01034
     10       4.2134     -0.00000
     11       5.8308     -0.00000
     12       7.2507     -0.00000
     13       8.0779     -0.00000
     14       9.5891      0.00000
     15      10.0007      0.00000
     16      10.3304      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2015      1.00000
      2      -8.1628      1.00000
      3      -6.7428      1.00000
      4      -4.7789      1.00000
      5      -2.1599      1.00000
      6       0.4650      1.00000
      7       3.7550     -0.00061
      8       6.2584     -0.00000
      9       6.8524     -0.00000
     10       7.7336     -0.00000
     11       7.8363     -0.00000
     12       8.4981     -0.00000
     13       8.7084      0.00000
     14       9.5247      0.00000
     15       9.7518      0.00000
     16       9.8004      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2015      1.00000
      2      -8.1628      1.00000
      3      -6.7428      1.00000
      4      -4.7789      1.00000
      5      -2.1599      1.00000
      6       0.4650      1.00000
      7       3.7550     -0.00061
      8       6.2584     -0.00000
      9       6.8524     -0.00000
     10       7.7336     -0.00000
     11       7.8363     -0.00000
     12       8.4981     -0.00000
     13       8.7084      0.00000
     14       9.5247      0.00000
     15       9.7518      0.00000
     16       9.7963      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2015      1.00000
      2      -8.1628      1.00000
      3      -6.7428      1.00000
      4      -4.7789      1.00000
      5      -2.1599      1.00000
      6       0.4650      1.00000
      7       3.7550     -0.00061
      8       6.2584     -0.00000
      9       6.8524     -0.00000
     10       7.7336     -0.00000
     11       7.8363     -0.00000
     12       8.4981     -0.00000
     13       8.7084      0.00000
     14       9.5247      0.00000
     15       9.7518      0.00000
     16       9.8005      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7534      1.00000
      2      -5.7064      1.00000
      3      -4.2794      1.00000
      4      -2.3143      1.00000
      5       0.2237      1.00000
      6       1.6970      1.00000
      7       2.5763      1.00002
      8       3.4320     -0.02747
      9       4.3897     -0.00000
     10       5.5424     -0.00000
     11       6.0812     -0.00000
     12       6.4578     -0.00000
     13       7.1337     -0.00000
     14       8.1855     -0.00000
     15       8.6587     -0.00000
     16       9.0286      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7534      1.00000
      2      -5.7064      1.00000
      3      -4.2794      1.00000
      4      -2.3143      1.00000
      5       0.2237      1.00000
      6       1.6970      1.00000
      7       2.5763      1.00002
      8       3.4320     -0.02747
      9       4.3897     -0.00000
     10       5.5424     -0.00000
     11       6.0812     -0.00000
     12       6.4578     -0.00000
     13       7.1337     -0.00000
     14       8.1853     -0.00000
     15       8.6598     -0.00000
     16       9.0286      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7534      1.00000
      2      -5.7064      1.00000
      3      -4.2794      1.00000
      4      -2.3143      1.00000
      5       0.2237      1.00000
      6       1.6970      1.00000
      7       2.5763      1.00002
      8       3.4320     -0.02747
      9       4.3897     -0.00000
     10       5.5424     -0.00000
     11       6.0812     -0.00000
     12       6.4578     -0.00000
     13       7.1337     -0.00000
     14       8.1852     -0.00000
     15       8.6629     -0.00000
     16       9.0287      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7534      1.00000
      2      -5.7064      1.00000
      3      -4.2794      1.00000
      4      -2.3143      1.00000
      5       0.2237      1.00000
      6       1.6970      1.00000
      7       2.5763      1.00002
      8       3.4320     -0.02747
      9       4.3897     -0.00000
     10       5.5424     -0.00000
     11       6.0812     -0.00000
     12       6.4578     -0.00000
     13       7.1337     -0.00000
     14       8.1853     -0.00000
     15       8.6588     -0.00000
     16       9.0286      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7534      1.00000
      2      -5.7064      1.00000
      3      -4.2794      1.00000
      4      -2.3143      1.00000
      5       0.2237      1.00000
      6       1.6970      1.00000
      7       2.5763      1.00002
      8       3.4320     -0.02747
      9       4.3897     -0.00000
     10       5.5424     -0.00000
     11       6.0812     -0.00000
     12       6.4578     -0.00000
     13       7.1337     -0.00000
     14       8.1853     -0.00000
     15       8.6587     -0.00000
     16       9.0287      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7534      1.00000
      2      -5.7064      1.00000
      3      -4.2794      1.00000
      4      -2.3143      1.00000
      5       0.2237      1.00000
      6       1.6970      1.00000
      7       2.5763      1.00002
      8       3.4320     -0.02747
      9       4.3897     -0.00000
     10       5.5424     -0.00000
     11       6.0812     -0.00000
     12       6.4578     -0.00000
     13       7.1337     -0.00000
     14       8.1854     -0.00000
     15       8.6594     -0.00000
     16       9.0286      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0866      1.00000
      2      -3.0520      1.00000
      3      -2.0410      1.00000
      4      -2.0231      1.00000
      5      -0.8774      1.00000
      6      -0.4485      1.00000
      7       1.1145      1.00000
      8       1.9800      1.00000
      9       3.9454     -0.00000
     10       4.1106     -0.00000
     11       5.2173     -0.00000
     12       6.2365     -0.00000
     13       6.5029     -0.00000
     14       6.9991     -0.00000
     15       7.8596     -0.00000
     16       9.2518      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0866      1.00000
      2      -3.0520      1.00000
      3      -2.0410      1.00000
      4      -2.0231      1.00000
      5      -0.8774      1.00000
      6      -0.4485      1.00000
      7       1.1145      1.00000
      8       1.9800      1.00000
      9       3.9454     -0.00000
     10       4.1106     -0.00000
     11       5.2173     -0.00000
     12       6.2365     -0.00000
     13       6.5029     -0.00000
     14       6.9991     -0.00000
     15       7.8596     -0.00000
     16       9.2518      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0866      1.00000
      2      -3.0520      1.00000
      3      -2.0410      1.00000
      4      -2.0231      1.00000
      5      -0.8774      1.00000
      6      -0.4485      1.00000
      7       1.1145      1.00000
      8       1.9800      1.00000
      9       3.9454     -0.00000
     10       4.1106     -0.00000
     11       5.2173     -0.00000
     12       6.2365     -0.00000
     13       6.5029     -0.00000
     14       6.9991     -0.00000
     15       7.8596     -0.00000
     16       9.2518      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6872      1.00000
      2      -2.6472      1.00000
      3      -1.2502      1.00000
      4       0.4945      1.00000
      5       0.5757      1.00000
      6       0.5884      1.00000
      7       1.4213      1.00000
      8       1.6257      1.00000
      9       2.7905      1.00426
     10       2.8890      1.01906
     11       4.3216     -0.00000
     12       4.9617     -0.00000
     13       5.6604     -0.00000
     14       6.0009     -0.00000
     15       7.6668     -0.00000
     16       7.7002     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6872      1.00000
      2      -2.6472      1.00000
      3      -1.2502      1.00000
      4       0.4945      1.00000
      5       0.5757      1.00000
      6       0.5884      1.00000
      7       1.4213      1.00000
      8       1.6257      1.00000
      9       2.7905      1.00426
     10       2.8890      1.01906
     11       4.3216     -0.00000
     12       4.9617     -0.00000
     13       5.6604     -0.00000
     14       6.0009     -0.00000
     15       7.6668     -0.00000
     16       7.7002     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6872      1.00000
      2      -2.6472      1.00000
      3      -1.2502      1.00000
      4       0.4945      1.00000
      5       0.5757      1.00000
      6       0.5884      1.00000
      7       1.4213      1.00000
      8       1.6257      1.00000
      9       2.7905      1.00426
     10       2.8890      1.01906
     11       4.3216     -0.00000
     12       4.9617     -0.00000
     13       5.6604     -0.00000
     14       6.0009     -0.00000
     15       7.6668     -0.00000
     16       7.7002     -0.00000
 Fermi energy:         3.2261186738

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1274      1.00000
      2     -10.1351      1.00000
      3      -8.6893      1.00000
      4      -6.7720      1.00000
      5      -4.1672      1.00000
      6      -1.5718      1.00000
      7       1.9119      1.00000
      8       4.8028     -0.00000
      9       5.3885     -0.00000
     10       7.9344     -0.00000
     11       8.0702     -0.00000
     12      11.9077      0.00000
     13      12.2547      0.00000
     14      15.8440      0.00000
     15      15.8472      0.00000
     16      15.8510      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5174      1.00000
      2      -9.5244      1.00000
      3      -8.0748      1.00000
      4      -6.1527      1.00000
      5      -3.5329      1.00000
      6      -0.9580      1.00000
      7       2.5300      1.00000
      8       5.3284     -0.00000
      9       5.8987     -0.00000
     10       8.3927     -0.00000
     11       8.5274     -0.00000
     12      10.4178      0.00000
     13      11.0373      0.00000
     14      12.2361      0.00000
     15      12.4031      0.00000
     16      12.8724      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5174      1.00000
      2      -9.5244      1.00000
      3      -8.0748      1.00000
      4      -6.1527      1.00000
      5      -3.5329      1.00000
      6      -0.9580      1.00000
      7       2.5300      1.00000
      8       5.3284     -0.00000
      9       5.8987     -0.00000
     10       8.3927     -0.00000
     11       8.5274     -0.00000
     12      10.4178      0.00000
     13      11.0373      0.00000
     14      12.2361      0.00000
     15      12.4031      0.00000
     16      12.8724      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5174      1.00000
      2      -9.5244      1.00000
      3      -8.0748      1.00000
      4      -6.1527      1.00000
      5      -3.5329      1.00000
      6      -0.9580      1.00000
      7       2.5300      1.00000
      8       5.3284     -0.00000
      9       5.8987     -0.00000
     10       8.3927     -0.00000
     11       8.5274     -0.00000
     12      10.4178      0.00000
     13      11.0373      0.00000
     14      12.2361      0.00000
     15      12.4031      0.00000
     16      12.8724      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6866      1.00000
      2      -7.6912      1.00000
      3      -6.2296      1.00000
      4      -4.2973      1.00000
      5      -1.6525      1.00000
      6       0.8439      1.00000
      7       3.7178     -0.00146
      8       4.5703     -0.00000
      9       5.3475     -0.00000
     10       6.4919     -0.00000
     11       7.0906     -0.00000
     12       7.4697     -0.00000
     13       8.2722     -0.00000
     14       9.9033      0.00000
     15      10.1426      0.00000
     16      10.5187      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6866      1.00000
      2      -7.6912      1.00000
      3      -6.2296      1.00000
      4      -4.2973      1.00000
      5      -1.6525      1.00000
      6       0.8439      1.00000
      7       3.7178     -0.00146
      8       4.5703     -0.00000
      9       5.3475     -0.00000
     10       6.4919     -0.00000
     11       7.0906     -0.00000
     12       7.4697     -0.00000
     13       8.2722     -0.00000
     14       9.9033      0.00000
     15      10.1426      0.00000
     16      10.5187      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6866      1.00000
      2      -7.6912      1.00000
      3      -6.2296      1.00000
      4      -4.2973      1.00000
      5      -1.6525      1.00000
      6       0.8439      1.00000
      7       3.7178     -0.00146
      8       4.5703     -0.00000
      9       5.3475     -0.00000
     10       6.4919     -0.00000
     11       7.0906     -0.00000
     12       7.4697     -0.00000
     13       8.2722     -0.00000
     14       9.9033      0.00000
     15      10.1426      0.00000
     16      10.5187      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6250      1.00000
      2      -4.6290      1.00000
      3      -3.1590      1.00000
      4      -1.3567      1.00000
      5      -1.2882      1.00000
      6      -0.3718      1.00000
      7       1.0370      1.00000
      8       1.9118      1.00000
      9       3.2310      0.48282
     10       3.9933     -0.00000
     11       5.7161     -0.00000
     12       7.1565     -0.00000
     13       7.9209     -0.00000
     14       9.5218      0.00000
     15       9.9710      0.00000
     16      10.1211      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6250      1.00000
      2      -4.6290      1.00000
      3      -3.1590      1.00000
      4      -1.3567      1.00000
      5      -1.2882      1.00000
      6      -0.3718      1.00000
      7       1.0370      1.00000
      8       1.9118      1.00000
      9       3.2310      0.48282
     10       3.9933     -0.00000
     11       5.7161     -0.00000
     12       7.1565     -0.00000
     13       7.9209     -0.00000
     14       9.5218      0.00000
     15       9.9709      0.00000
     16      10.1211      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6250      1.00000
      2      -4.6290      1.00000
      3      -3.1590      1.00000
      4      -1.3567      1.00000
      5      -1.2882      1.00000
      6      -0.3718      1.00000
      7       1.0370      1.00000
      8       1.9118      1.00000
      9       3.2310      0.48282
     10       3.9933     -0.00000
     11       5.7161     -0.00000
     12       7.1565     -0.00000
     13       7.9209     -0.00000
     14       9.5218      0.00000
     15       9.9710      0.00000
     16      10.1336      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2973      1.00000
      2      -8.3028      1.00000
      3      -6.8454      1.00000
      4      -4.9157      1.00000
      5      -2.2740      1.00000
      6       0.2553      1.00000
      7       3.6594     -0.00459
      8       6.1701     -0.00000
      9       6.8319     -0.00000
     10       7.6555     -0.00000
     11       7.7634     -0.00000
     12       8.3486     -0.00000
     13       8.5643     -0.00000
     14       9.4593      0.00000
     15       9.6832      0.00000
     16       9.7301      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2973      1.00000
      2      -8.3028      1.00000
      3      -6.8454      1.00000
      4      -4.9157      1.00000
      5      -2.2740      1.00000
      6       0.2553      1.00000
      7       3.6594     -0.00459
      8       6.1701     -0.00000
      9       6.8319     -0.00000
     10       7.6555     -0.00000
     11       7.7634     -0.00000
     12       8.3486     -0.00000
     13       8.5643     -0.00000
     14       9.4593      0.00000
     15       9.6832      0.00000
     16       9.7302      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2973      1.00000
      2      -8.3028      1.00000
      3      -6.8454      1.00000
      4      -4.9157      1.00000
      5      -2.2740      1.00000
      6       0.2553      1.00000
      7       3.6594     -0.00459
      8       6.1701     -0.00000
      9       6.8319     -0.00000
     10       7.6555     -0.00000
     11       7.7634     -0.00000
     12       8.3486     -0.00000
     13       8.5643     -0.00000
     14       9.4593      0.00000
     15       9.6833      0.00000
     16       9.7358      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8527      1.00000
      2      -5.8560      1.00000
      3      -4.3853      1.00000
      4      -2.4559      1.00000
      5       0.1237      1.00000
      6       1.6104      1.00000
      7       2.4550      1.00000
      8       3.1299      0.86392
      9       4.2774     -0.00000
     10       5.4560     -0.00000
     11       5.9392     -0.00000
     12       6.3249     -0.00000
     13       7.0151     -0.00000
     14       8.1098     -0.00000
     15       8.5515     -0.00000
     16       8.9955      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8527      1.00000
      2      -5.8560      1.00000
      3      -4.3853      1.00000
      4      -2.4559      1.00000
      5       0.1237      1.00000
      6       1.6104      1.00000
      7       2.4550      1.00000
      8       3.1299      0.86391
      9       4.2774     -0.00000
     10       5.4560     -0.00000
     11       5.9392     -0.00000
     12       6.3249     -0.00000
     13       7.0151     -0.00000
     14       8.1098     -0.00000
     15       8.5551     -0.00000
     16       8.9955      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8527      1.00000
      2      -5.8560      1.00000
      3      -4.3853      1.00000
      4      -2.4559      1.00000
      5       0.1237      1.00000
      6       1.6104      1.00000
      7       2.4550      1.00000
      8       3.1299      0.86392
      9       4.2774     -0.00000
     10       5.4560     -0.00000
     11       5.9392     -0.00000
     12       6.3249     -0.00000
     13       7.0151     -0.00000
     14       8.1098     -0.00000
     15       8.5536     -0.00000
     16       8.9955      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8527      1.00000
      2      -5.8560      1.00000
      3      -4.3853      1.00000
      4      -2.4559      1.00000
      5       0.1237      1.00000
      6       1.6104      1.00000
      7       2.4550      1.00000
      8       3.1299      0.86392
      9       4.2774     -0.00000
     10       5.4560     -0.00000
     11       5.9392     -0.00000
     12       6.3249     -0.00000
     13       7.0151     -0.00000
     14       8.1098     -0.00000
     15       8.5567     -0.00000
     16       8.9955      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8527      1.00000
      2      -5.8560      1.00000
      3      -4.3853      1.00000
      4      -2.4559      1.00000
      5       0.1237      1.00000
      6       1.6104      1.00000
      7       2.4550      1.00000
      8       3.1299      0.86393
      9       4.2774     -0.00000
     10       5.4560     -0.00000
     11       5.9392     -0.00000
     12       6.3249     -0.00000
     13       7.0151     -0.00000
     14       8.1098     -0.00000
     15       8.5513     -0.00000
     16       8.9953      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8527      1.00000
      2      -5.8560      1.00000
      3      -4.3853      1.00000
      4      -2.4559      1.00000
      5       0.1237      1.00000
      6       1.6104      1.00000
      7       2.4550      1.00000
      8       3.1299      0.86392
      9       4.2774     -0.00000
     10       5.4560     -0.00000
     11       5.9392     -0.00000
     12       6.3249     -0.00000
     13       7.0151     -0.00000
     14       8.1098     -0.00000
     15       8.5515     -0.00000
     16       8.9953      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1937      1.00000
      2      -3.1503      1.00000
      3      -2.1951      1.00000
      4      -2.1937      1.00000
      5      -0.9810      1.00000
      6      -0.5556      1.00000
      7       1.0249      1.00000
      8       1.7625      1.00000
      9       3.8301     -0.00009
     10       4.0046     -0.00000
     11       5.1271     -0.00000
     12       6.1086     -0.00000
     13       6.2985     -0.00000
     14       6.7855     -0.00000
     15       7.7731     -0.00000
     16       9.1527      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1937      1.00000
      2      -3.1503      1.00000
      3      -2.1951      1.00000
      4      -2.1937      1.00000
      5      -0.9810      1.00000
      6      -0.5556      1.00000
      7       1.0249      1.00000
      8       1.7625      1.00000
      9       3.8301     -0.00009
     10       4.0046     -0.00000
     11       5.1271     -0.00000
     12       6.1086     -0.00000
     13       6.2985     -0.00000
     14       6.7855     -0.00000
     15       7.7731     -0.00000
     16       9.1516      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1937      1.00000
      2      -3.1503      1.00000
      3      -2.1951      1.00000
      4      -2.1937      1.00000
      5      -0.9810      1.00000
      6      -0.5556      1.00000
      7       1.0249      1.00000
      8       1.7625      1.00000
      9       3.8301     -0.00009
     10       4.0046     -0.00000
     11       5.1271     -0.00000
     12       6.1086     -0.00000
     13       6.2985     -0.00000
     14       6.7855     -0.00000
     15       7.7731     -0.00000
     16       9.1524      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7869      1.00000
      2      -2.8003      1.00000
      3      -1.3532      1.00000
      4       0.3758      1.00000
      5       0.4777      1.00000
      6       0.4938      1.00000
      7       1.3065      1.00000
      8       1.4821      1.00000
      9       2.7064      1.00072
     10       2.7878      1.00406
     11       4.1483     -0.00000
     12       4.8377     -0.00000
     13       5.4971     -0.00000
     14       5.7916     -0.00000
     15       7.5486     -0.00000
     16       7.5982     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7869      1.00000
      2      -2.8003      1.00000
      3      -1.3532      1.00000
      4       0.3758      1.00000
      5       0.4777      1.00000
      6       0.4938      1.00000
      7       1.3065      1.00000
      8       1.4821      1.00000
      9       2.7064      1.00072
     10       2.7878      1.00406
     11       4.1483     -0.00000
     12       4.8377     -0.00000
     13       5.4971     -0.00000
     14       5.7916     -0.00000
     15       7.5486     -0.00000
     16       7.5982     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7869      1.00000
      2      -2.8003      1.00000
      3      -1.3532      1.00000
      4       0.3758      1.00000
      5       0.4777      1.00000
      6       0.4938      1.00000
      7       1.3065      1.00000
      8       1.4821      1.00000
      9       2.7064      1.00072
     10       2.7878      1.00406
     11       4.1483     -0.00000
     12       4.8377     -0.00000
     13       5.4971     -0.00000
     14       5.7916     -0.00000
     15       7.5486     -0.00000
     16       7.5982     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.763   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.763  23.487   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880  -0.000   0.000   5.465  -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  15.756  -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  15.756
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.765  23.491   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   5.469  -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  15.760   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   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.341 -61.611  -0.000   0.121   0.000   0.000  -0.056  -0.000
-61.611  32.911   0.000  -0.073  -0.000  -0.000   0.031   0.000
 -0.000   0.000   2.134   0.000  -0.000  -0.331  -0.000   0.000
  0.121  -0.073   0.000   1.665   0.000  -0.000  -0.256  -0.000
  0.000  -0.000  -0.000   0.000   2.134   0.000  -0.000  -0.331
  0.000  -0.000  -0.331  -0.000   0.000   0.051   0.000  -0.000
 -0.056   0.031  -0.000  -0.256  -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
 -2.098   1.108   0.000   0.371  -0.000  -0.000  -0.053   0.000
  1.108  -0.585  -0.000  -0.197   0.000   0.000   0.028  -0.000
  0.000  -0.000  -0.019  -0.000   0.000   0.003   0.000  -0.000
  0.371  -0.197  -0.000  -0.037  -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
 -0.053   0.028   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      0.0018
    FORHF :  cpu time     44.8845: real time     45.2426
    FORNL :  cpu time      0.3915: real time      0.3973
    FORCOR:  cpu time      1.9531: real time      1.9644
    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
 -----------------------------------------------------------------------------------------------
   -.249E-06 -.352E-06 0.188E+03   0.436E-13 0.278E-13 -.187E+03   0.346E-06 0.310E-07 -.155E+01
   0.372E-06 0.302E-05 0.956E+02   0.746E-14 0.412E-14 -.960E+02   -.110E-05 -.316E-05 0.143E+00
   -.666E-05 0.801E-05 0.531E+00   -.166E-12 -.919E-13 -.584E+00   0.819E-05 -.810E-05 0.604E-01
   -.107E-04 0.916E-05 -.942E+02   0.160E-12 0.957E-13 0.947E+02   0.169E-04 -.116E-04 -.492E+00
   -.573E-05 -.158E-05 -.190E+03   -.549E-13 -.326E-13 0.188E+03   0.601E-05 0.804E-06 0.190E+01
 -----------------------------------------------------------------------------------------------
   -.242E-04 0.196E-04 -.462E-01   -.971E-14 0.313E-14 0.568E-13   0.303E-04 -.220E-04 0.632E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000000      0.147713
      0.00000      0.00000      2.33311        -0.000002      0.000001     -0.179072
      1.42873      0.82488      4.59507        -0.000001      0.000000      0.003308
      2.85746      1.64976      6.86254         0.000005     -0.000001      0.006245
      0.00000      0.00000      9.13683        -0.000001     -0.000000      0.021807
 -----------------------------------------------------------------------------------
    total drift:                                0.000007     -0.000003      0.020275


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93629105 eV

  energy  without entropy=      -13.93550925  energy(sigma->0) =      -13.93603045
 
 d Force =-0.4633486E-04[-0.676E-04,-0.250E-04]  d Energy =-0.3805946E-04-0.828E-05
 d Force =-0.6524402E+00[-0.653E+00,-0.652E+00]  d Ewald  =-0.6524402E+00 0.646E-08


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


    POTLOK:  cpu time      1.9616: real time      1.9731


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.253E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.0030
 eigenvalue spectrum of G is  5.0030


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


    WAVPRE:  cpu time      0.0059: real time      0.1974
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0306: real time      0.0308
    POTLOK:  cpu time      1.9613: real time      1.9732
    EDDIAG:  cpu time     65.4806: real time     66.0508
    CHARGE:  cpu time      0.1284: real time      0.1298
 writing wavefunctions
     LOOP+:  cpu time    725.0874: real time    732.0817


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


    POTLOK:  cpu time      0.7228: real time      0.7289
    SETDIJ:  cpu time      1.2427: real time      1.2480
    TRIAL :  cpu time     65.7436: real time     66.3427
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1292: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     67.8438: real time     68.4564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4744768E-05  (-0.2974901E-04)
 number of electron      15.0000000 magnetization      -0.2756960
 augmentation part        0.0012150 magnetization       0.0000602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.43652345
  -Hartree energ DENC   =      -753.02981214
  -exchange      EXHF   =        33.65288037
  -V(xc)+E(xc)   XCENC  =       -83.44042440
  PAW double counting   =    100727.89940745  -100626.95879379
  entropy T*S    EENTRO =        -0.00083628
  eigenvalues    EBANDS =       -36.07662147
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93628722 eV

  energy without entropy =      -13.93545094  energy(sigma->0) =      -13.93600846
  exchange ACFDT corr.  =        -0.00457982  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7283
    SETDIJ:  cpu time      1.2419: real time      1.2471
    TRIAL :  cpu time     65.5151: real time     66.1116
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1288: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     67.6102: real time     68.2193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1503857E-04  (-0.9494115E-05)
 number of electron      15.0000000 magnetization      -0.2756860
 augmentation part        0.0012142 magnetization       0.0000599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.43652345
  -Hartree energ DENC   =      -753.11402520
  -exchange      EXHF   =        33.65300299
  -V(xc)+E(xc)   XCENC  =       -83.44037177
  PAW double counting   =    100728.80662827  -100627.86602220
  entropy T*S    EENTRO =        -0.00083945
  eigenvalues    EBANDS =       -35.99258577
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93630226 eV

  energy without entropy =      -13.93546281  energy(sigma->0) =      -13.93602244
  exchange ACFDT corr.  =        -0.00458687  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7278
    SETDIJ:  cpu time      1.2402: real time      1.2462
    TRIAL :  cpu time     65.4397: real time     66.0422
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     66.9149: real time     67.4978
    CHARGE:  cpu time      0.1279: real time      0.1292
    --------------------------------------------
      LOOP:  cpu time    134.4467: real time    135.6456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5980895E-05  (-0.8910984E-05)
 number of electron      15.0000000 magnetization      -0.2756806
 augmentation part        0.0012133 magnetization       0.0000594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.43652345
  -Hartree energ DENC   =      -753.14814594
  -exchange      EXHF   =        33.65284877
  -V(xc)+E(xc)   XCENC  =       -83.44037116
  PAW double counting   =    100729.00574139  -100628.06516146
  entropy T*S    EENTRO =        -0.00084165
  eigenvalues    EBANDS =       -35.95842971
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93630824 eV

  energy without entropy =      -13.93546659  energy(sigma->0) =      -13.93602769
  exchange ACFDT corr.  =        -0.00459201  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0908


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8019       2 -69.6985       3 -69.7971       4 -69.7089       5 -69.7913
 
 
 
 E-fermi :   3.2269     XC(G=0):  -5.0810     alpha+bet : -8.9779

 Fermi energy:         3.2268763017

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0304      1.00000
      2      -9.9996      1.00000
      3      -8.5893      1.00000
      4      -6.6441      1.00000
      5      -4.0605      1.00000
      6      -1.3804      1.00000
      7       2.0007      1.00000
      8       4.8697     -0.00000
      9       5.4103     -0.00000
     10       7.9730     -0.00000
     11       8.1195     -0.00000
     12      11.9597      0.00000
     13      12.2943      0.00000
     14      15.9001      0.00000
     15      15.9079      0.00000
     16      15.9258      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4195      1.00000
      2      -9.3866      1.00000
      3      -7.9730      1.00000
      4      -6.0211      1.00000
      5      -3.4225      1.00000
      6      -0.7576      1.00000
      7       2.6220      1.00008
      8       5.3988     -0.00000
      9       5.9204     -0.00000
     10       8.4349     -0.00000
     11       8.5721     -0.00000
     12      10.4986      0.00000
     13      11.1571      0.00000
     14      12.3095      0.00000
     15      12.4632      0.00000
     16      12.9238      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4195      1.00000
      2      -9.3866      1.00000
      3      -7.9730      1.00000
      4      -6.0211      1.00000
      5      -3.4225      1.00000
      6      -0.7576      1.00000
      7       2.6220      1.00008
      8       5.3988     -0.00000
      9       5.9204     -0.00000
     10       8.4349     -0.00000
     11       8.5721     -0.00000
     12      10.4986      0.00000
     13      11.1571      0.00000
     14      12.3095      0.00000
     15      12.4632      0.00000
     16      12.9238      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4195      1.00000
      2      -9.3866      1.00000
      3      -7.9730      1.00000
      4      -6.0211      1.00000
      5      -3.4225      1.00000
      6      -0.7576      1.00000
      7       2.6220      1.00008
      8       5.3988     -0.00000
      9       5.9204     -0.00000
     10       8.4349     -0.00000
     11       8.5721     -0.00000
     12      10.4986      0.00000
     13      11.1571      0.00000
     14      12.3095      0.00000
     15      12.4632      0.00000
     16      12.9238      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5855      1.00000
      2      -7.5455      1.00000
      3      -6.1231      1.00000
      4      -4.1562      1.00000
      5      -1.5389      1.00000
      6       1.0449      1.00000
      7       3.8033     -0.00020
      8       4.7328     -0.00000
      9       5.5037     -0.00000
     10       6.5880     -0.00000
     11       7.1733     -0.00000
     12       7.5034     -0.00000
     13       8.3985     -0.00000
     14       9.9453      0.00000
     15      10.2168      0.00000
     16      10.5816      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5855      1.00000
      2      -7.5455      1.00000
      3      -6.1231      1.00000
      4      -4.1562      1.00000
      5      -1.5389      1.00000
      6       1.0449      1.00000
      7       3.8033     -0.00020
      8       4.7328     -0.00000
      9       5.5037     -0.00000
     10       6.5880     -0.00000
     11       7.1733     -0.00000
     12       7.5034     -0.00000
     13       8.3985     -0.00000
     14       9.9453      0.00000
     15      10.2168      0.00000
     16      10.5816      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5855      1.00000
      2      -7.5455      1.00000
      3      -6.1231      1.00000
      4      -4.1562      1.00000
      5      -1.5389      1.00000
      6       1.0449      1.00000
      7       3.8033     -0.00020
      8       4.7328     -0.00000
      9       5.5037     -0.00000
     10       6.5880     -0.00000
     11       7.1733     -0.00000
     12       7.5034     -0.00000
     13       8.3985     -0.00000
     14       9.9453      0.00000
     15      10.2168      0.00000
     16      10.5816      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5180      1.00000
      2      -4.4679      1.00000
      3      -3.0469      1.00000
      4      -1.2416      1.00000
      5      -1.1516      1.00000
      6      -0.2149      1.00000
      7       1.1237      1.00000
      8       2.1022      1.00000
      9       3.4077     -0.00996
     10       4.2142     -0.00000
     11       5.8317     -0.00000
     12       7.2514     -0.00000
     13       8.0787     -0.00000
     14       9.5883      0.00000
     15       9.9980      0.00000
     16      10.5535      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5180      1.00000
      2      -4.4679      1.00000
      3      -3.0469      1.00000
      4      -1.2416      1.00000
      5      -1.1516      1.00000
      6      -0.2149      1.00000
      7       1.1237      1.00000
      8       2.1022      1.00000
      9       3.4077     -0.00996
     10       4.2142     -0.00000
     11       5.8317     -0.00000
     12       7.2514     -0.00000
     13       8.0787     -0.00000
     14       9.5883      0.00000
     15       9.9980      0.00000
     16      10.4474      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5180      1.00000
      2      -4.4679      1.00000
      3      -3.0469      1.00000
      4      -1.2416      1.00000
      5      -1.1516      1.00000
      6      -0.2149      1.00000
      7       1.1237      1.00000
      8       2.1022      1.00000
      9       3.4077     -0.00996
     10       4.2142     -0.00000
     11       5.8317     -0.00000
     12       7.2514     -0.00000
     13       8.0787     -0.00000
     14       9.5883      0.00000
     15       9.9980      0.00000
     16      10.3275      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1974      1.00000
      2      -8.1601      1.00000
      3      -6.7405      1.00000
      4      -4.7777      1.00000
      5      -2.1591      1.00000
      6       0.4658      1.00000
      7       3.7558     -0.00061
      8       6.2582     -0.00000
      9       6.8502     -0.00000
     10       7.7359     -0.00000
     11       7.8393     -0.00000
     12       8.5010     -0.00000
     13       8.7109      0.00000
     14       9.5262      0.00000
     15       9.7516      0.00000
     16       9.7995      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1974      1.00000
      2      -8.1601      1.00000
      3      -6.7405      1.00000
      4      -4.7777      1.00000
      5      -2.1591      1.00000
      6       0.4658      1.00000
      7       3.7558     -0.00061
      8       6.2582     -0.00000
      9       6.8502     -0.00000
     10       7.7359     -0.00000
     11       7.8393     -0.00000
     12       8.5010     -0.00000
     13       8.7109      0.00000
     14       9.5262      0.00000
     15       9.7516      0.00000
     16       9.7956      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1974      1.00000
      2      -8.1601      1.00000
      3      -6.7405      1.00000
      4      -4.7777      1.00000
      5      -2.1591      1.00000
      6       0.4658      1.00000
      7       3.7558     -0.00061
      8       6.2582     -0.00000
      9       6.8502     -0.00000
     10       7.7359     -0.00000
     11       7.8393     -0.00000
     12       8.5010     -0.00000
     13       8.7109      0.00000
     14       9.5262      0.00000
     15       9.7517      0.00000
     16       9.7996      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7493      1.00000
      2      -5.7037      1.00000
      3      -4.2771      1.00000
      4      -2.3130      1.00000
      5       0.2248      1.00000
      6       1.7008      1.00000
      7       2.5781      1.00002
      8       3.4333     -0.02756
      9       4.3922     -0.00000
     10       5.5453     -0.00000
     11       6.0830     -0.00000
     12       6.4590     -0.00000
     13       7.1359     -0.00000
     14       8.1874     -0.00000
     15       8.6582     -0.00000
     16       9.0257      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7493      1.00000
      2      -5.7037      1.00000
      3      -4.2771      1.00000
      4      -2.3130      1.00000
      5       0.2248      1.00000
      6       1.7008      1.00000
      7       2.5781      1.00002
      8       3.4333     -0.02756
      9       4.3922     -0.00000
     10       5.5453     -0.00000
     11       6.0830     -0.00000
     12       6.4590     -0.00000
     13       7.1359     -0.00000
     14       8.1873     -0.00000
     15       8.6591     -0.00000
     16       9.0257      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7493      1.00000
      2      -5.7037      1.00000
      3      -4.2771      1.00000
      4      -2.3130      1.00000
      5       0.2248      1.00000
      6       1.7008      1.00000
      7       2.5781      1.00002
      8       3.4333     -0.02756
      9       4.3922     -0.00000
     10       5.5453     -0.00000
     11       6.0830     -0.00000
     12       6.4590     -0.00000
     13       7.1359     -0.00000
     14       8.1872     -0.00000
     15       8.6620     -0.00000
     16       9.0258      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7493      1.00000
      2      -5.7037      1.00000
      3      -4.2771      1.00000
      4      -2.3130      1.00000
      5       0.2248      1.00000
      6       1.7008      1.00000
      7       2.5781      1.00002
      8       3.4333     -0.02756
      9       4.3922     -0.00000
     10       5.5453     -0.00000
     11       6.0830     -0.00000
     12       6.4590     -0.00000
     13       7.1359     -0.00000
     14       8.1873     -0.00000
     15       8.6583     -0.00000
     16       9.0257      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7493      1.00000
      2      -5.7037      1.00000
      3      -4.2771      1.00000
      4      -2.3130      1.00000
      5       0.2248      1.00000
      6       1.7008      1.00000
      7       2.5781      1.00002
      8       3.4333     -0.02756
      9       4.3922     -0.00000
     10       5.5453     -0.00000
     11       6.0830     -0.00000
     12       6.4590     -0.00000
     13       7.1359     -0.00000
     14       8.1872     -0.00000
     15       8.6582     -0.00000
     16       9.0259      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7493      1.00000
      2      -5.7037      1.00000
      3      -4.2771      1.00000
      4      -2.3130      1.00000
      5       0.2248      1.00000
      6       1.7008      1.00000
      7       2.5781      1.00002
      8       3.4333     -0.02756
      9       4.3922     -0.00000
     10       5.5453     -0.00000
     11       6.0830     -0.00000
     12       6.4590     -0.00000
     13       7.1359     -0.00000
     14       8.1874     -0.00000
     15       8.6588     -0.00000
     16       9.0257      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0824      1.00000
      2      -3.0478      1.00000
      3      -2.0384      1.00000
      4      -2.0201      1.00000
      5      -0.8745      1.00000
      6      -0.4465      1.00000
      7       1.1155      1.00000
      8       1.9811      1.00000
      9       3.9459     -0.00000
     10       4.1127     -0.00000
     11       5.2208     -0.00000
     12       6.2377     -0.00000
     13       6.5030     -0.00000
     14       7.0006     -0.00000
     15       7.8620     -0.00000
     16       9.2533      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0824      1.00000
      2      -3.0478      1.00000
      3      -2.0384      1.00000
      4      -2.0201      1.00000
      5      -0.8745      1.00000
      6      -0.4465      1.00000
      7       1.1155      1.00000
      8       1.9811      1.00000
      9       3.9459     -0.00000
     10       4.1127     -0.00000
     11       5.2208     -0.00000
     12       6.2377     -0.00000
     13       6.5030     -0.00000
     14       7.0006     -0.00000
     15       7.8620     -0.00000
     16       9.2533      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0824      1.00000
      2      -3.0478      1.00000
      3      -2.0384      1.00000
      4      -2.0201      1.00000
      5      -0.8745      1.00000
      6      -0.4465      1.00000
      7       1.1155      1.00000
      8       1.9811      1.00000
      9       3.9459     -0.00000
     10       4.1127     -0.00000
     11       5.2208     -0.00000
     12       6.2377     -0.00000
     13       6.5030     -0.00000
     14       7.0006     -0.00000
     15       7.8620     -0.00000
     16       9.2533      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6830      1.00000
      2      -2.6445      1.00000
      3      -1.2477      1.00000
      4       0.4965      1.00000
      5       0.5784      1.00000
      6       0.5937      1.00000
      7       1.4241      1.00000
      8       1.6285      1.00000
      9       2.7906      1.00426
     10       2.8920      1.01915
     11       4.3229     -0.00000
     12       4.9627     -0.00000
     13       5.6619     -0.00000
     14       6.0015     -0.00000
     15       7.6670     -0.00000
     16       7.7014     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6830      1.00000
      2      -2.6445      1.00000
      3      -1.2477      1.00000
      4       0.4965      1.00000
      5       0.5784      1.00000
      6       0.5937      1.00000
      7       1.4241      1.00000
      8       1.6285      1.00000
      9       2.7906      1.00426
     10       2.8920      1.01915
     11       4.3229     -0.00000
     12       4.9627     -0.00000
     13       5.6619     -0.00000
     14       6.0015     -0.00000
     15       7.6670     -0.00000
     16       7.7014     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6830      1.00000
      2      -2.6445      1.00000
      3      -1.2477      1.00000
      4       0.4965      1.00000
      5       0.5784      1.00000
      6       0.5937      1.00000
      7       1.4241      1.00000
      8       1.6285      1.00000
      9       2.7906      1.00426
     10       2.8920      1.01915
     11       4.3229     -0.00000
     12       4.9627     -0.00000
     13       5.6619     -0.00000
     14       6.0015     -0.00000
     15       7.6670     -0.00000
     16       7.7014     -0.00000
 Fermi energy:         3.2268763017

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1234      1.00000
      2     -10.1324      1.00000
      3      -8.6869      1.00000
      4      -6.7710      1.00000
      5      -4.1663      1.00000
      6      -1.5706      1.00000
      7       1.9129      1.00000
      8       4.8018     -0.00000
      9       5.3855     -0.00000
     10       7.9330     -0.00000
     11       8.0690     -0.00000
     12      11.9071      0.00000
     13      12.2537      0.00000
     14      15.8479      0.00000
     15      15.8508      0.00000
     16      15.8540      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5134      1.00000
      2      -9.5217      1.00000
      3      -8.0724      1.00000
      4      -6.1518      1.00000
      5      -3.5320      1.00000
      6      -0.9567      1.00000
      7       2.5310      1.00000
      8       5.3274     -0.00000
      9       5.8957     -0.00000
     10       8.3914     -0.00000
     11       8.5263     -0.00000
     12      10.4215      0.00000
     13      11.0399      0.00000
     14      12.2379      0.00000
     15      12.4027      0.00000
     16      12.8722      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5134      1.00000
      2      -9.5217      1.00000
      3      -8.0724      1.00000
      4      -6.1518      1.00000
      5      -3.5320      1.00000
      6      -0.9567      1.00000
      7       2.5310      1.00000
      8       5.3274     -0.00000
      9       5.8957     -0.00000
     10       8.3914     -0.00000
     11       8.5263     -0.00000
     12      10.4215      0.00000
     13      11.0399      0.00000
     14      12.2379      0.00000
     15      12.4027      0.00000
     16      12.8722      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5134      1.00000
      2      -9.5217      1.00000
      3      -8.0724      1.00000
      4      -6.1518      1.00000
      5      -3.5320      1.00000
      6      -0.9567      1.00000
      7       2.5310      1.00000
      8       5.3274     -0.00000
      9       5.8957     -0.00000
     10       8.3914     -0.00000
     11       8.5263     -0.00000
     12      10.4215      0.00000
     13      11.0399      0.00000
     14      12.2379      0.00000
     15      12.4027      0.00000
     16      12.8722      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6826      1.00000
      2      -7.6884      1.00000
      3      -6.2273      1.00000
      4      -4.2963      1.00000
      5      -1.6515      1.00000
      6       0.8452      1.00000
      7       3.7205     -0.00146
      8       4.5724     -0.00000
      9       5.3502     -0.00000
     10       6.4944     -0.00000
     11       7.0897     -0.00000
     12       7.4669     -0.00000
     13       8.2729     -0.00000
     14       9.9022      0.00000
     15      10.1418      0.00000
     16      10.5194      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6826      1.00000
      2      -7.6884      1.00000
      3      -6.2273      1.00000
      4      -4.2963      1.00000
      5      -1.6515      1.00000
      6       0.8452      1.00000
      7       3.7205     -0.00146
      8       4.5724     -0.00000
      9       5.3502     -0.00000
     10       6.4944     -0.00000
     11       7.0897     -0.00000
     12       7.4669     -0.00000
     13       8.2729     -0.00000
     14       9.9022      0.00000
     15      10.1418      0.00000
     16      10.5194      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6826      1.00000
      2      -7.6884      1.00000
      3      -6.2273      1.00000
      4      -4.2963      1.00000
      5      -1.6515      1.00000
      6       0.8452      1.00000
      7       3.7205     -0.00146
      8       4.5724     -0.00000
      9       5.3502     -0.00000
     10       6.4944     -0.00000
     11       7.0897     -0.00000
     12       7.4669     -0.00000
     13       8.2729     -0.00000
     14       9.9022      0.00000
     15      10.1418      0.00000
     16      10.5194      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6210      1.00000
      2      -4.6262      1.00000
      3      -3.1566      1.00000
      4      -1.3541      1.00000
      5      -1.2858      1.00000
      6      -0.3691      1.00000
      7       1.0385      1.00000
      8       1.9130      1.00000
      9       3.2318      0.48766
     10       3.9945     -0.00000
     11       5.7169     -0.00000
     12       7.1574     -0.00000
     13       7.9219     -0.00000
     14       9.5210      0.00000
     15       9.9683      0.00000
     16      10.1250      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6210      1.00000
      2      -4.6262      1.00000
      3      -3.1566      1.00000
      4      -1.3541      1.00000
      5      -1.2858      1.00000
      6      -0.3691      1.00000
      7       1.0385      1.00000
      8       1.9130      1.00000
      9       3.2318      0.48766
     10       3.9945     -0.00000
     11       5.7169     -0.00000
     12       7.1574     -0.00000
     13       7.9219     -0.00000
     14       9.5210      0.00000
     15       9.9682      0.00000
     16      10.1250      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6210      1.00000
      2      -4.6262      1.00000
      3      -3.1566      1.00000
      4      -1.3541      1.00000
      5      -1.2858      1.00000
      6      -0.3691      1.00000
      7       1.0385      1.00000
      8       1.9130      1.00000
      9       3.2318      0.48766
     10       3.9945     -0.00000
     11       5.7169     -0.00000
     12       7.1574     -0.00000
     13       7.9219     -0.00000
     14       9.5210      0.00000
     15       9.9682      0.00000
     16      10.1367      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2933      1.00000
      2      -8.3000      1.00000
      3      -6.8430      1.00000
      4      -4.9147      1.00000
      5      -2.2731      1.00000
      6       0.2566      1.00000
      7       3.6605     -0.00461
      8       6.1700     -0.00000
      9       6.8297     -0.00000
     10       7.6577     -0.00000
     11       7.7662     -0.00000
     12       8.3516     -0.00000
     13       8.5668     -0.00000
     14       9.4613      0.00000
     15       9.6827      0.00000
     16       9.7293      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2933      1.00000
      2      -8.3000      1.00000
      3      -6.8430      1.00000
      4      -4.9147      1.00000
      5      -2.2731      1.00000
      6       0.2566      1.00000
      7       3.6605     -0.00461
      8       6.1700     -0.00000
      9       6.8297     -0.00000
     10       7.6577     -0.00000
     11       7.7662     -0.00000
     12       8.3516     -0.00000
     13       8.5668     -0.00000
     14       9.4613      0.00000
     15       9.6827      0.00000
     16       9.7295      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2933      1.00000
      2      -8.3000      1.00000
      3      -6.8430      1.00000
      4      -4.9147      1.00000
      5      -2.2731      1.00000
      6       0.2566      1.00000
      7       3.6605     -0.00461
      8       6.1700     -0.00000
      9       6.8297     -0.00000
     10       7.6577     -0.00000
     11       7.7662     -0.00000
     12       8.3516     -0.00000
     13       8.5668     -0.00000
     14       9.4613      0.00000
     15       9.6827      0.00000
     16       9.7348      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8488      1.00000
      2      -5.8532      1.00000
      3      -4.3829      1.00000
      4      -2.4550      1.00000
      5       0.1248      1.00000
      6       1.6141      1.00000
      7       2.4568      1.00000
      8       3.1319      0.86135
      9       4.2798     -0.00000
     10       5.4589     -0.00000
     11       5.9408     -0.00000
     12       6.3262     -0.00000
     13       7.0174     -0.00000
     14       8.1117     -0.00000
     15       8.5511     -0.00000
     16       8.9926      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8488      1.00000
      2      -5.8532      1.00000
      3      -4.3829      1.00000
      4      -2.4550      1.00000
      5       0.1248      1.00000
      6       1.6141      1.00000
      7       2.4568      1.00000
      8       3.1319      0.86135
      9       4.2798     -0.00000
     10       5.4589     -0.00000
     11       5.9408     -0.00000
     12       6.3262     -0.00000
     13       7.0174     -0.00000
     14       8.1117     -0.00000
     15       8.5543     -0.00000
     16       8.9926      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8488      1.00000
      2      -5.8532      1.00000
      3      -4.3829      1.00000
      4      -2.4550      1.00000
      5       0.1248      1.00000
      6       1.6141      1.00000
      7       2.4568      1.00000
      8       3.1319      0.86135
      9       4.2798     -0.00000
     10       5.4589     -0.00000
     11       5.9408     -0.00000
     12       6.3262     -0.00000
     13       7.0174     -0.00000
     14       8.1118     -0.00000
     15       8.5530     -0.00000
     16       8.9926      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8488      1.00000
      2      -5.8532      1.00000
      3      -4.3829      1.00000
      4      -2.4550      1.00000
      5       0.1248      1.00000
      6       1.6141      1.00000
      7       2.4568      1.00000
      8       3.1319      0.86135
      9       4.2798     -0.00000
     10       5.4589     -0.00000
     11       5.9408     -0.00000
     12       6.3262     -0.00000
     13       7.0174     -0.00000
     14       8.1117     -0.00000
     15       8.5558     -0.00000
     16       8.9926      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8488      1.00000
      2      -5.8532      1.00000
      3      -4.3829      1.00000
      4      -2.4550      1.00000
      5       0.1248      1.00000
      6       1.6141      1.00000
      7       2.4568      1.00000
      8       3.1319      0.86135
      9       4.2798     -0.00000
     10       5.4589     -0.00000
     11       5.9408     -0.00000
     12       6.3262     -0.00000
     13       7.0174     -0.00000
     14       8.1117     -0.00000
     15       8.5509     -0.00000
     16       8.9924      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8488      1.00000
      2      -5.8532      1.00000
      3      -4.3829      1.00000
      4      -2.4550      1.00000
      5       0.1248      1.00000
      6       1.6141      1.00000
      7       2.4568      1.00000
      8       3.1319      0.86135
      9       4.2798     -0.00000
     10       5.4589     -0.00000
     11       5.9408     -0.00000
     12       6.3262     -0.00000
     13       7.0174     -0.00000
     14       8.1118     -0.00000
     15       8.5510     -0.00000
     16       8.9924      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1896      1.00000
      2      -3.1464      1.00000
      3      -2.1925      1.00000
      4      -2.1905      1.00000
      5      -0.9781      1.00000
      6      -0.5537      1.00000
      7       1.0254      1.00000
      8       1.7633      1.00000
      9       3.8306     -0.00009
     10       4.0066     -0.00000
     11       5.1306     -0.00000
     12       6.1100     -0.00000
     13       6.2990     -0.00000
     14       6.7874     -0.00000
     15       7.7755     -0.00000
     16       9.1542      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1896      1.00000
      2      -3.1464      1.00000
      3      -2.1925      1.00000
      4      -2.1905      1.00000
      5      -0.9781      1.00000
      6      -0.5537      1.00000
      7       1.0254      1.00000
      8       1.7633      1.00000
      9       3.8306     -0.00009
     10       4.0066     -0.00000
     11       5.1306     -0.00000
     12       6.1100     -0.00000
     13       6.2990     -0.00000
     14       6.7874     -0.00000
     15       7.7755     -0.00000
     16       9.1531      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1896      1.00000
      2      -3.1464      1.00000
      3      -2.1925      1.00000
      4      -2.1905      1.00000
      5      -0.9781      1.00000
      6      -0.5537      1.00000
      7       1.0254      1.00000
      8       1.7633      1.00000
      9       3.8306     -0.00009
     10       4.0066     -0.00000
     11       5.1306     -0.00000
     12       6.1100     -0.00000
     13       6.2990     -0.00000
     14       6.7874     -0.00000
     15       7.7755     -0.00000
     16       9.1540      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7829      1.00000
      2      -2.7974      1.00000
      3      -1.3507      1.00000
      4       0.3772      1.00000
      5       0.4809      1.00000
      6       0.4987      1.00000
      7       1.3094      1.00000
      8       1.4849      1.00000
      9       2.7065      1.00072
     10       2.7910      1.00409
     11       4.1496     -0.00000
     12       4.8384     -0.00000
     13       5.4983     -0.00000
     14       5.7927     -0.00000
     15       7.5488     -0.00000
     16       7.5996     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7829      1.00000
      2      -2.7974      1.00000
      3      -1.3507      1.00000
      4       0.3772      1.00000
      5       0.4809      1.00000
      6       0.4987      1.00000
      7       1.3094      1.00000
      8       1.4849      1.00000
      9       2.7065      1.00072
     10       2.7910      1.00409
     11       4.1496     -0.00000
     12       4.8384     -0.00000
     13       5.4983     -0.00000
     14       5.7927     -0.00000
     15       7.5488     -0.00000
     16       7.5996     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7829      1.00000
      2      -2.7974      1.00000
      3      -1.3507      1.00000
      4       0.3772      1.00000
      5       0.4809      1.00000
      6       0.4987      1.00000
      7       1.3094      1.00000
      8       1.4849      1.00000
      9       2.7065      1.00072
     10       2.7910      1.00409
     11       4.1496     -0.00000
     12       4.8384     -0.00000
     13       5.4983     -0.00000
     14       5.7927     -0.00000
     15       7.5488     -0.00000
     16       7.5996     -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   5.465  -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
  8.064  13.765   0.000  -0.003  -0.000   0.000  -0.009  -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   5.469  -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  15.760  -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   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.336 -61.608  -0.000   0.121   0.000   0.000  -0.056  -0.000
-61.608  32.909   0.000  -0.073  -0.000  -0.000   0.031   0.000
 -0.000   0.000   2.134   0.000  -0.000  -0.331  -0.000   0.000
  0.121  -0.073   0.000   1.665  -0.000  -0.000  -0.256  -0.000
  0.000  -0.000  -0.000  -0.000   2.134   0.000  -0.000  -0.331
  0.000  -0.000  -0.331  -0.000   0.000   0.051   0.000  -0.000
 -0.056   0.031  -0.000  -0.256  -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
 -2.099   1.108  -0.000   0.370   0.000   0.000  -0.052  -0.000
  1.108  -0.585   0.000  -0.196  -0.000  -0.000   0.028   0.000
 -0.000   0.000  -0.020  -0.000  -0.000   0.003   0.000   0.000
  0.370  -0.196  -0.000  -0.037  -0.000   0.000   0.005   0.000
  0.000  -0.000  -0.000  -0.000  -0.020   0.000   0.000   0.003
  0.000  -0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000
 -0.052   0.028   0.000   0.005   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      0.0018
    FORHF :  cpu time     44.8588: real time     45.2150
    FORNL :  cpu time      0.3947: real time      0.4004
    FORCOR:  cpu time      1.9505: real time      1.9634
    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
 -----------------------------------------------------------------------------------------------
   0.150E-05 0.633E-06 0.188E+03   0.436E-13 0.274E-13 -.187E+03   -.867E-06 -.612E-06 -.155E+01
   -.385E-06 0.123E-05 0.957E+02   0.690E-14 0.850E-14 -.960E+02   -.790E-06 -.183E-05 0.140E+00
   -.225E-05 0.861E-05 0.518E+00   -.159E-12 -.984E-13 -.567E+00   0.189E-05 -.933E-05 0.637E-01
   -.554E-05 0.225E-05 -.942E+02   0.158E-12 0.100E-12 0.947E+02   0.131E-04 -.165E-05 -.482E+00
   -.271E-05 -.896E-06 -.190E+03   -.589E-13 -.348E-13 0.188E+03   -.174E-06 -.178E-05 0.188E+01
 -----------------------------------------------------------------------------------------------
   -.100E-04 0.126E-04 -.259E-01   -.971E-14 0.313E-14 -.568E-13   0.132E-04 -.152E-04 0.528E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000001      0.145782
      0.00000      0.00000      2.33311        -0.000002      0.000000     -0.173854
      1.42873      0.82488      4.59478        -0.000002     -0.000000      0.008164
      2.85746      1.64976      6.86221         0.000007      0.000001      0.008315
      0.00000      0.00000      9.13747        -0.000004     -0.000002      0.011594
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000003      0.029339


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93630824 eV

  energy  without entropy=      -13.93546659  energy(sigma->0) =      -13.93602769
 
 d Force = 0.6674575E-05[ 0.236E-05, 0.110E-04]  d Energy = 0.1718446E-04-0.105E-04
 d Force = 0.8988529E-01[ 0.899E-01, 0.899E-01]  d Ewald  = 0.8988529E-01-0.474E-09


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


    POTLOK:  cpu time      1.9607: real time      1.9726


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.130E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.3533
 eigenvalue spectrum of G is  1.3533


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


    WAVPRE:  cpu time      0.0059: real time      0.0257
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0308: real time      0.0310
    POTLOK:  cpu time      1.9590: real time      1.9715
    EDDIAG:  cpu time     66.5062: real time     67.0926
    CHARGE:  cpu time      0.1289: real time      0.1304
 writing wavefunctions
     LOOP+:  cpu time    388.0204: real time    391.8482


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


    POTLOK:  cpu time      0.7239: real time      0.7301
    SETDIJ:  cpu time      1.2435: real time      1.2486
    TRIAL :  cpu time     65.9952: real time     66.6006
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1287: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     68.0966: real time     68.7155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2118622E-03  (-0.7624348E-03)
 number of electron      15.0000000 magnetization      -0.2756443
 augmentation part        0.0012122 magnetization       0.0000616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.29042985
  -Hartree energ DENC   =      -752.79568821
  -exchange      EXHF   =        33.65186979
  -V(xc)+E(xc)   XCENC  =       -83.44077510
  PAW double counting   =    100723.84555567  -100622.90490147
  entropy T*S    EENTRO =        -0.00085910
  eigenvalues    EBANDS =       -36.16308774
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93609039 eV

  energy without entropy =      -13.93523130  energy(sigma->0) =      -13.93580403
  exchange ACFDT corr.  =        -0.00462696  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7279
    SETDIJ:  cpu time      1.2421: real time      1.2483
    TRIAL :  cpu time     65.8962: real time     66.5049
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1290: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.9913: real time     68.6138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1285958E-03  (-0.1121585E-03)
 number of electron      15.0000000 magnetization      -0.2756448
 augmentation part        0.0012108 magnetization       0.0000614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.29042985
  -Hartree energ DENC   =      -752.97866735
  -exchange      EXHF   =        33.65231509
  -V(xc)+E(xc)   XCENC  =       -83.44060211
  PAW double counting   =    100725.93319613  -100624.99255849
  entropy T*S    EENTRO =        -0.00086614
  eigenvalues    EBANDS =       -35.98085726
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93621899 eV

  energy without entropy =      -13.93535285  energy(sigma->0) =      -13.93593028
  exchange ACFDT corr.  =        -0.00461840  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7215: real time      0.7277
    SETDIJ:  cpu time      1.2421: real time      1.2478
    TRIAL :  cpu time     65.7733: real time     66.3816
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1283: real time      0.1297
    --------------------------------------------
      LOOP:  cpu time     67.8674: real time     68.4891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7831765E-04  (-0.1353145E-03)
 number of electron      15.0000000 magnetization      -0.2756672
 augmentation part        0.0012093 magnetization       0.0000610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.29042985
  -Hartree energ DENC   =      -753.06063660
  -exchange      EXHF   =        33.65243774
  -V(xc)+E(xc)   XCENC  =       -83.44054776
  PAW double counting   =    100726.82445439  -100625.88383553
  entropy T*S    EENTRO =        -0.00087793
  eigenvalues    EBANDS =       -35.89911751
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93629731 eV

  energy without entropy =      -13.93541938  energy(sigma->0) =      -13.93600466
  exchange ACFDT corr.  =        -0.00462641  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7293
    SETDIJ:  cpu time      1.2412: real time      1.2469
    TRIAL :  cpu time     65.7225: real time     66.3208
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1288: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.8182: real time     68.4297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5770344E-05  (-0.7158060E-04)
 number of electron      15.0000000 magnetization      -0.2756591
 augmentation part        0.0012084 magnetization       0.0000604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.29042985
  -Hartree energ DENC   =      -753.00028975
  -exchange      EXHF   =        33.65218305
  -V(xc)+E(xc)   XCENC  =       -83.44063851
  PAW double counting   =    100726.04666567  -100625.10604153
  entropy T*S    EENTRO =        -0.00087509
  eigenvalues    EBANDS =       -35.95910664
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93629154 eV

  energy without entropy =      -13.93541645  energy(sigma->0) =      -13.93599984
  exchange ACFDT corr.  =        -0.00463530  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7282
    SETDIJ:  cpu time      1.2427: real time      1.2481
    TRIAL :  cpu time     65.7450: real time     66.3558
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1282: real time      0.1296
    --------------------------------------------
      LOOP:  cpu time     67.8399: real time     68.4638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4178993E-04  (-0.1528454E-04)
 number of electron      15.0000000 magnetization      -0.2756471
 augmentation part        0.0012081 magnetization       0.0000602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.29042985
  -Hartree energ DENC   =      -752.92754415
  -exchange      EXHF   =        33.65195370
  -V(xc)+E(xc)   XCENC  =       -83.44072408
  PAW double counting   =    100725.62365057  -100624.68301566
  entropy T*S    EENTRO =        -0.00087254
  eigenvalues    EBANDS =       -36.03159272
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93633333 eV

  energy without entropy =      -13.93546079  energy(sigma->0) =      -13.93604248
  exchange ACFDT corr.  =        -0.00463333  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7284
    SETDIJ:  cpu time      1.2409: real time      1.2465
    TRIAL :  cpu time     66.0212: real time     66.6272
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1277: real time      0.1291
    --------------------------------------------
      LOOP:  cpu time     68.1144: real time     68.7334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1063055E-04  (-0.2926173E-04)
 number of electron      15.0000000 magnetization      -0.2756508
 augmentation part        0.0012082 magnetization       0.0000603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.29042985
  -Hartree energ DENC   =      -752.92375338
  -exchange      EXHF   =        33.65194903
  -V(xc)+E(xc)   XCENC  =       -83.44072543
  PAW double counting   =    100726.73153942  -100625.79090785
  entropy T*S    EENTRO =        -0.00087785
  eigenvalues    EBANDS =       -36.03536605
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93632270 eV

  energy without entropy =      -13.93544484  energy(sigma->0) =      -13.93603008
  exchange ACFDT corr.  =        -0.00463254  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7287
    SETDIJ:  cpu time      1.2448: real time      1.2501
    TRIAL :  cpu time     65.8207: real time     66.4229
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1290: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.9194: real time     68.5348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1485265E-04  (-0.4377115E-06)
 number of electron      15.0000000 magnetization      -0.2756517
 augmentation part        0.0012085 magnetization       0.0000605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.29042985
  -Hartree energ DENC   =      -752.95985580
  -exchange      EXHF   =        33.65205555
  -V(xc)+E(xc)   XCENC  =       -83.44068343
  PAW double counting   =    100728.60263666  -100627.66200272
  entropy T*S    EENTRO =        -0.00088145
  eigenvalues    EBANDS =       -35.99942406
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93633755 eV

  energy without entropy =      -13.93545610  energy(sigma->0) =      -13.93604373
  exchange ACFDT corr.  =        -0.00463785  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7282
    SETDIJ:  cpu time      1.2415: real time      1.2474
    TRIAL :  cpu time     65.8503: real time     66.4565
    CORREC:  cpu time      0.0016: real time      0.0016
    EDDIAG:  cpu time     66.3767: real time     66.9659
    CHARGE:  cpu time      0.1285: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time    134.3215: real time    135.5303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3476860E-05  (-0.9104013E-05)
 number of electron      15.0000000 magnetization      -0.2756461
 augmentation part        0.0012088 magnetization       0.0000606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.29042985
  -Hartree energ DENC   =      -752.98049735
  -exchange      EXHF   =        33.65209474
  -V(xc)+E(xc)   XCENC  =       -83.44065913
  PAW double counting   =    100730.11701206  -100629.17637770
  entropy T*S    EENTRO =        -0.00088121
  eigenvalues    EBANDS =       -35.97886172
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93633407 eV

  energy without entropy =      -13.93545287  energy(sigma->0) =      -13.93604034
  exchange ACFDT corr.  =        -0.00464168  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9744


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7899       2 -69.6953       3 -69.8035       4 -69.7174       5 -69.7995
 
 
 
 E-fermi :   3.2270     XC(G=0):  -5.0812     alpha+bet : -8.9779

 Fermi energy:         3.2270155076

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0340      1.00000
      2     -10.0003      1.00000
      3      -8.5896      1.00000
      4      -6.6449      1.00000
      5      -4.0618      1.00000
      6      -1.3815      1.00000
      7       1.9996      1.00000
      8       4.8696     -0.00000
      9       5.4117     -0.00000
     10       7.9738     -0.00000
     11       8.1197     -0.00000
     12      11.9597      0.00000
     13      12.2946      0.00000
     14      15.8963      0.00000
     15      15.9038      0.00000
     16      15.9197      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4230      1.00000
      2      -9.3873      1.00000
      3      -7.9733      1.00000
      4      -6.0219      1.00000
      5      -3.4238      1.00000
      6      -0.7588      1.00000
      7       2.6208      1.00008
      8       5.3987     -0.00000
      9       5.9218     -0.00000
     10       8.4355     -0.00000
     11       8.5723     -0.00000
     12      10.4951      0.00000
     13      11.1565      0.00000
     14      12.3095      0.00000
     15      12.4629      0.00000
     16      12.9236      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4230      1.00000
      2      -9.3873      1.00000
      3      -7.9733      1.00000
      4      -6.0219      1.00000
      5      -3.4238      1.00000
      6      -0.7588      1.00000
      7       2.6208      1.00008
      8       5.3987     -0.00000
      9       5.9218     -0.00000
     10       8.4355     -0.00000
     11       8.5723     -0.00000
     12      10.4951      0.00000
     13      11.1565      0.00000
     14      12.3095      0.00000
     15      12.4629      0.00000
     16      12.9236      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4230      1.00000
      2      -9.3873      1.00000
      3      -7.9733      1.00000
      4      -6.0219      1.00000
      5      -3.4238      1.00000
      6      -0.7588      1.00000
      7       2.6208      1.00008
      8       5.3987     -0.00000
      9       5.9218     -0.00000
     10       8.4355     -0.00000
     11       8.5723     -0.00000
     12      10.4951      0.00000
     13      11.1565      0.00000
     14      12.3095      0.00000
     15      12.4629      0.00000
     16      12.9236      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5890      1.00000
      2      -7.5462      1.00000
      3      -6.1234      1.00000
      4      -4.1570      1.00000
      5      -1.5402      1.00000
      6       1.0437      1.00000
      7       3.8009     -0.00020
      8       4.7312     -0.00000
      9       5.5029     -0.00000
     10       6.5872     -0.00000
     11       7.1733     -0.00000
     12       7.5047     -0.00000
     13       8.3977     -0.00000
     14       9.9457      0.00000
     15      10.2168      0.00000
     16      10.5804      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5890      1.00000
      2      -7.5462      1.00000
      3      -6.1234      1.00000
      4      -4.1570      1.00000
      5      -1.5402      1.00000
      6       1.0437      1.00000
      7       3.8009     -0.00020
      8       4.7312     -0.00000
      9       5.5029     -0.00000
     10       6.5872     -0.00000
     11       7.1733     -0.00000
     12       7.5047     -0.00000
     13       8.3977     -0.00000
     14       9.9457      0.00000
     15      10.2168      0.00000
     16      10.5804      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5890      1.00000
      2      -7.5462      1.00000
      3      -6.1234      1.00000
      4      -4.1570      1.00000
      5      -1.5402      1.00000
      6       1.0437      1.00000
      7       3.8009     -0.00020
      8       4.7312     -0.00000
      9       5.5029     -0.00000
     10       6.5872     -0.00000
     11       7.1734     -0.00000
     12       7.5047     -0.00000
     13       8.3977     -0.00000
     14       9.9457      0.00000
     15      10.2168      0.00000
     16      10.5804      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5216      1.00000
      2      -4.4685      1.00000
      3      -3.0472      1.00000
      4      -1.2448      1.00000
      5      -1.1529      1.00000
      6      -0.2154      1.00000
      7       1.1234      1.00000
      8       2.1013      1.00000
      9       3.4067     -0.01000
     10       4.2130     -0.00000
     11       5.8304     -0.00000
     12       7.2504     -0.00000
     13       8.0775     -0.00000
     14       9.5882      0.00000
     15       9.9992      0.00000
     16      10.5503      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5216      1.00000
      2      -4.4685      1.00000
      3      -3.0472      1.00000
      4      -1.2448      1.00000
      5      -1.1529      1.00000
      6      -0.2154      1.00000
      7       1.1234      1.00000
      8       2.1013      1.00000
      9       3.4067     -0.01000
     10       4.2130     -0.00000
     11       5.8304     -0.00000
     12       7.2504     -0.00000
     13       8.0775     -0.00000
     14       9.5882      0.00000
     15       9.9992      0.00000
     16      10.4316      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5216      1.00000
      2      -4.4685      1.00000
      3      -3.0472      1.00000
      4      -1.2448      1.00000
      5      -1.1529      1.00000
      6      -0.2154      1.00000
      7       1.1234      1.00000
      8       2.1013      1.00000
      9       3.4067     -0.01000
     10       4.2130     -0.00000
     11       5.8304     -0.00000
     12       7.2504     -0.00000
     13       8.0775     -0.00000
     14       9.5882      0.00000
     15       9.9992      0.00000
     16      10.3010      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2010      1.00000
      2      -8.1608      1.00000
      3      -6.7408      1.00000
      4      -4.7785      1.00000
      5      -2.1604      1.00000
      6       0.4646      1.00000
      7       3.7546     -0.00062
      8       6.2577     -0.00000
      9       6.8512     -0.00000
     10       7.7335     -0.00000
     11       7.8366     -0.00000
     12       8.4999     -0.00000
     13       8.7100      0.00000
     14       9.5259      0.00000
     15       9.7522      0.00000
     16       9.7981      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2010      1.00000
      2      -8.1608      1.00000
      3      -6.7408      1.00000
      4      -4.7785      1.00000
      5      -2.1604      1.00000
      6       0.4646      1.00000
      7       3.7546     -0.00062
      8       6.2577     -0.00000
      9       6.8512     -0.00000
     10       7.7335     -0.00000
     11       7.8366     -0.00000
     12       8.4999     -0.00000
     13       8.7100      0.00000
     14       9.5259      0.00000
     15       9.7523      0.00000
     16       9.7945      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2010      1.00000
      2      -8.1608      1.00000
      3      -6.7408      1.00000
      4      -4.7785      1.00000
      5      -2.1604      1.00000
      6       0.4646      1.00000
      7       3.7546     -0.00062
      8       6.2577     -0.00000
      9       6.8512     -0.00000
     10       7.7335     -0.00000
     11       7.8366     -0.00000
     12       8.4999     -0.00000
     13       8.7100      0.00000
     14       9.5259      0.00000
     15       9.7523      0.00000
     16       9.7981      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7529      1.00000
      2      -5.7044      1.00000
      3      -4.2774      1.00000
      4      -2.3139      1.00000
      5       0.2233      1.00000
      6       1.6977      1.00000
      7       2.5772      1.00002
      8       3.4324     -0.02746
      9       4.3918     -0.00000
     10       5.5428     -0.00000
     11       6.0818     -0.00000
     12       6.4580     -0.00000
     13       7.1351     -0.00000
     14       8.1864     -0.00000
     15       8.6579     -0.00000
     16       9.0270      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7529      1.00000
      2      -5.7044      1.00000
      3      -4.2774      1.00000
      4      -2.3139      1.00000
      5       0.2233      1.00000
      6       1.6977      1.00000
      7       2.5772      1.00002
      8       3.4324     -0.02746
      9       4.3918     -0.00000
     10       5.5428     -0.00000
     11       6.0818     -0.00000
     12       6.4580     -0.00000
     13       7.1351     -0.00000
     14       8.1863     -0.00000
     15       8.6586     -0.00000
     16       9.0270      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7529      1.00000
      2      -5.7044      1.00000
      3      -4.2774      1.00000
      4      -2.3139      1.00000
      5       0.2233      1.00000
      6       1.6977      1.00000
      7       2.5772      1.00002
      8       3.4324     -0.02746
      9       4.3918     -0.00000
     10       5.5428     -0.00000
     11       6.0818     -0.00000
     12       6.4580     -0.00000
     13       7.1351     -0.00000
     14       8.1863     -0.00000
     15       8.6611     -0.00000
     16       9.0271      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7529      1.00000
      2      -5.7044      1.00000
      3      -4.2774      1.00000
      4      -2.3139      1.00000
      5       0.2233      1.00000
      6       1.6977      1.00000
      7       2.5772      1.00002
      8       3.4324     -0.02746
      9       4.3918     -0.00000
     10       5.5428     -0.00000
     11       6.0818     -0.00000
     12       6.4580     -0.00000
     13       7.1351     -0.00000
     14       8.1863     -0.00000
     15       8.6579     -0.00000
     16       9.0270      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7529      1.00000
      2      -5.7044      1.00000
      3      -4.2774      1.00000
      4      -2.3139      1.00000
      5       0.2233      1.00000
      6       1.6977      1.00000
      7       2.5772      1.00002
      8       3.4324     -0.02746
      9       4.3918     -0.00000
     10       5.5428     -0.00000
     11       6.0818     -0.00000
     12       6.4580     -0.00000
     13       7.1351     -0.00000
     14       8.1863     -0.00000
     15       8.6578     -0.00000
     16       9.0272      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7529      1.00000
      2      -5.7044      1.00000
      3      -4.2774      1.00000
      4      -2.3139      1.00000
      5       0.2233      1.00000
      6       1.6977      1.00000
      7       2.5772      1.00002
      8       3.4324     -0.02746
      9       4.3918     -0.00000
     10       5.5428     -0.00000
     11       6.0818     -0.00000
     12       6.4580     -0.00000
     13       7.1351     -0.00000
     14       8.1864     -0.00000
     15       8.6584     -0.00000
     16       9.0269      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0862      1.00000
      2      -3.0512      1.00000
      3      -2.0390      1.00000
      4      -2.0210      1.00000
      5      -0.8749      1.00000
      6      -0.4466      1.00000
      7       1.1150      1.00000
      8       1.9803      1.00000
      9       3.9452     -0.00000
     10       4.1103     -0.00000
     11       5.2181     -0.00000
     12       6.2372     -0.00000
     13       6.5021     -0.00000
     14       6.9995     -0.00000
     15       7.8615     -0.00000
     16       9.2514      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0862      1.00000
      2      -3.0512      1.00000
      3      -2.0390      1.00000
      4      -2.0210      1.00000
      5      -0.8749      1.00000
      6      -0.4466      1.00000
      7       1.1150      1.00000
      8       1.9803      1.00000
      9       3.9452     -0.00000
     10       4.1103     -0.00000
     11       5.2181     -0.00000
     12       6.2372     -0.00000
     13       6.5021     -0.00000
     14       6.9995     -0.00000
     15       7.8615     -0.00000
     16       9.2514      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0862      1.00000
      2      -3.0512      1.00000
      3      -2.0390      1.00000
      4      -2.0210      1.00000
      5      -0.8749      1.00000
      6      -0.4466      1.00000
      7       1.1150      1.00000
      8       1.9803      1.00000
      9       3.9452     -0.00000
     10       4.1103     -0.00000
     11       5.2181     -0.00000
     12       6.2372     -0.00000
     13       6.5021     -0.00000
     14       6.9995     -0.00000
     15       7.8615     -0.00000
     16       9.2514      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6866      1.00000
      2      -2.6452      1.00000
      3      -1.2480      1.00000
      4       0.4949      1.00000
      5       0.5733      1.00000
      6       0.5922      1.00000
      7       1.4235      1.00000
      8       1.6278      1.00000
      9       2.7897      1.00425
     10       2.8928      1.01916
     11       4.3219     -0.00000
     12       4.9620     -0.00000
     13       5.6607     -0.00000
     14       6.0004     -0.00000
     15       7.6663     -0.00000
     16       7.6996     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6866      1.00000
      2      -2.6452      1.00000
      3      -1.2480      1.00000
      4       0.4949      1.00000
      5       0.5733      1.00000
      6       0.5922      1.00000
      7       1.4235      1.00000
      8       1.6278      1.00000
      9       2.7897      1.00425
     10       2.8928      1.01916
     11       4.3219     -0.00000
     12       4.9620     -0.00000
     13       5.6607     -0.00000
     14       6.0004     -0.00000
     15       7.6663     -0.00000
     16       7.6996     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6866      1.00000
      2      -2.6452      1.00000
      3      -1.2480      1.00000
      4       0.4949      1.00000
      5       0.5733      1.00000
      6       0.5922      1.00000
      7       1.4235      1.00000
      8       1.6278      1.00000
      9       2.7897      1.00425
     10       2.8928      1.01916
     11       4.3219     -0.00000
     12       4.9620     -0.00000
     13       5.6607     -0.00000
     14       6.0004     -0.00000
     15       7.6663     -0.00000
     16       7.6996     -0.00000
 Fermi energy:         3.2270155076

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1270      1.00000
      2     -10.1330      1.00000
      3      -8.6872      1.00000
      4      -6.7720      1.00000
      5      -4.1675      1.00000
      6      -1.5713      1.00000
      7       1.9118      1.00000
      8       4.8017     -0.00000
      9       5.3869     -0.00000
     10       7.9338     -0.00000
     11       8.0692     -0.00000
     12      11.9072      0.00000
     13      12.2540      0.00000
     14      15.8438      0.00000
     15      15.8461      0.00000
     16      15.8486      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5170      1.00000
      2      -9.5223      1.00000
      3      -8.0728      1.00000
      4      -6.1528      1.00000
      5      -3.5332      1.00000
      6      -0.9575      1.00000
      7       2.5299      1.00000
      8       5.3273     -0.00000
      9       5.8972     -0.00000
     10       8.3922     -0.00000
     11       8.5265     -0.00000
     12      10.4180      0.00000
     13      11.0393      0.00000
     14      12.2378      0.00000
     15      12.4026      0.00000
     16      12.8720      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5170      1.00000
      2      -9.5223      1.00000
      3      -8.0728      1.00000
      4      -6.1528      1.00000
      5      -3.5332      1.00000
      6      -0.9575      1.00000
      7       2.5299      1.00000
      8       5.3273     -0.00000
      9       5.8972     -0.00000
     10       8.3922     -0.00000
     11       8.5265     -0.00000
     12      10.4180      0.00000
     13      11.0393      0.00000
     14      12.2378      0.00000
     15      12.4026      0.00000
     16      12.8720      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5170      1.00000
      2      -9.5223      1.00000
      3      -8.0728      1.00000
      4      -6.1528      1.00000
      5      -3.5332      1.00000
      6      -0.9575      1.00000
      7       2.5299      1.00000
      8       5.3273     -0.00000
      9       5.8972     -0.00000
     10       8.3922     -0.00000
     11       8.5265     -0.00000
     12      10.4180      0.00000
     13      11.0393      0.00000
     14      12.2378      0.00000
     15      12.4026      0.00000
     16      12.8720      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6861      1.00000
      2      -7.6891      1.00000
      3      -6.2276      1.00000
      4      -4.2974      1.00000
      5      -1.6527      1.00000
      6       0.8445      1.00000
      7       3.7182     -0.00145
      8       4.5709     -0.00000
      9       5.3493     -0.00000
     10       6.4935     -0.00000
     11       7.0898     -0.00000
     12       7.4683     -0.00000
     13       8.2718     -0.00000
     14       9.9026      0.00000
     15      10.1419      0.00000
     16      10.5182      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6861      1.00000
      2      -7.6891      1.00000
      3      -6.2276      1.00000
      4      -4.2974      1.00000
      5      -1.6527      1.00000
      6       0.8445      1.00000
      7       3.7182     -0.00145
      8       4.5709     -0.00000
      9       5.3493     -0.00000
     10       6.4935     -0.00000
     11       7.0898     -0.00000
     12       7.4683     -0.00000
     13       8.2718     -0.00000
     14       9.9026      0.00000
     15      10.1419      0.00000
     16      10.5182      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6861      1.00000
      2      -7.6891      1.00000
      3      -6.2276      1.00000
      4      -4.2974      1.00000
      5      -1.6527      1.00000
      6       0.8445      1.00000
      7       3.7182     -0.00145
      8       4.5709     -0.00000
      9       5.3493     -0.00000
     10       6.4935     -0.00000
     11       7.0898     -0.00000
     12       7.4683     -0.00000
     13       8.2718     -0.00000
     14       9.9026      0.00000
     15      10.1419      0.00000
     16      10.5182      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6245      1.00000
      2      -4.6268      1.00000
      3      -3.1569      1.00000
      4      -1.3572      1.00000
      5      -1.2875      1.00000
      6      -0.3697      1.00000
      7       1.0382      1.00000
      8       1.9123      1.00000
      9       3.2304      0.49068
     10       3.9937     -0.00000
     11       5.7156     -0.00000
     12       7.1563     -0.00000
     13       7.9209     -0.00000
     14       9.5208      0.00000
     15       9.9695      0.00000
     16      10.1212      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6245      1.00000
      2      -4.6268      1.00000
      3      -3.1569      1.00000
      4      -1.3572      1.00000
      5      -1.2875      1.00000
      6      -0.3697      1.00000
      7       1.0382      1.00000
      8       1.9123      1.00000
      9       3.2304      0.49068
     10       3.9937     -0.00000
     11       5.7156     -0.00000
     12       7.1563     -0.00000
     13       7.9209     -0.00000
     14       9.5208      0.00000
     15       9.9695      0.00000
     16      10.1213      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6245      1.00000
      2      -4.6268      1.00000
      3      -3.1569      1.00000
      4      -1.3572      1.00000
      5      -1.2875      1.00000
      6      -0.3697      1.00000
      7       1.0382      1.00000
      8       1.9123      1.00000
      9       3.2304      0.49068
     10       3.9937     -0.00000
     11       5.7156     -0.00000
     12       7.1563     -0.00000
     13       7.9209     -0.00000
     14       9.5208      0.00000
     15       9.9695      0.00000
     16      10.1302      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2968      1.00000
      2      -8.3006      1.00000
      3      -6.8433      1.00000
      4      -4.9158      1.00000
      5      -2.2743      1.00000
      6       0.2559      1.00000
      7       3.6594     -0.00465
      8       6.1695     -0.00000
      9       6.8307     -0.00000
     10       7.6553     -0.00000
     11       7.7636     -0.00000
     12       8.3506     -0.00000
     13       8.5660     -0.00000
     14       9.4610      0.00000
     15       9.6835      0.00000
     16       9.7282      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2968      1.00000
      2      -8.3006      1.00000
      3      -6.8433      1.00000
      4      -4.9158      1.00000
      5      -2.2743      1.00000
      6       0.2559      1.00000
      7       3.6594     -0.00465
      8       6.1695     -0.00000
      9       6.8307     -0.00000
     10       7.6553     -0.00000
     11       7.7636     -0.00000
     12       8.3506     -0.00000
     13       8.5660     -0.00000
     14       9.4610      0.00000
     15       9.6834      0.00000
     16       9.7283      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2968      1.00000
      2      -8.3006      1.00000
      3      -6.8433      1.00000
      4      -4.9158      1.00000
      5      -2.2743      1.00000
      6       0.2559      1.00000
      7       3.6594     -0.00465
      8       6.1695     -0.00000
      9       6.8307     -0.00000
     10       7.6553     -0.00000
     11       7.7636     -0.00000
     12       8.3506     -0.00000
     13       8.5660     -0.00000
     14       9.4610      0.00000
     15       9.6834      0.00000
     16       9.7332      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8523      1.00000
      2      -5.8538      1.00000
      3      -4.3832      1.00000
      4      -2.4561      1.00000
      5       0.1234      1.00000
      6       1.6110      1.00000
      7       2.4562      1.00000
      8       3.1315      0.85979
      9       4.2794     -0.00000
     10       5.4563     -0.00000
     11       5.9392     -0.00000
     12       6.3252     -0.00000
     13       7.0165     -0.00000
     14       8.1107     -0.00000
     15       8.5505     -0.00000
     16       8.9939      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8523      1.00000
      2      -5.8538      1.00000
      3      -4.3832      1.00000
      4      -2.4561      1.00000
      5       0.1234      1.00000
      6       1.6110      1.00000
      7       2.4562      1.00000
      8       3.1315      0.85979
      9       4.2794     -0.00000
     10       5.4563     -0.00000
     11       5.9392     -0.00000
     12       6.3252     -0.00000
     13       7.0165     -0.00000
     14       8.1107     -0.00000
     15       8.5533     -0.00000
     16       8.9938      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8523      1.00000
      2      -5.8538      1.00000
      3      -4.3832      1.00000
      4      -2.4561      1.00000
      5       0.1234      1.00000
      6       1.6110      1.00000
      7       2.4562      1.00000
      8       3.1315      0.85979
      9       4.2794     -0.00000
     10       5.4563     -0.00000
     11       5.9392     -0.00000
     12       6.3252     -0.00000
     13       7.0165     -0.00000
     14       8.1107     -0.00000
     15       8.5521     -0.00000
     16       8.9939      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8523      1.00000
      2      -5.8538      1.00000
      3      -4.3832      1.00000
      4      -2.4561      1.00000
      5       0.1234      1.00000
      6       1.6110      1.00000
      7       2.4562      1.00000
      8       3.1315      0.85979
      9       4.2794     -0.00000
     10       5.4563     -0.00000
     11       5.9392     -0.00000
     12       6.3253     -0.00000
     13       7.0165     -0.00000
     14       8.1107     -0.00000
     15       8.5544     -0.00000
     16       8.9939      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8523      1.00000
      2      -5.8538      1.00000
      3      -4.3832      1.00000
      4      -2.4561      1.00000
      5       0.1234      1.00000
      6       1.6110      1.00000
      7       2.4562      1.00000
      8       3.1315      0.85979
      9       4.2794     -0.00000
     10       5.4563     -0.00000
     11       5.9392     -0.00000
     12       6.3252     -0.00000
     13       7.0165     -0.00000
     14       8.1107     -0.00000
     15       8.5503     -0.00000
     16       8.9937      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8523      1.00000
      2      -5.8538      1.00000
      3      -4.3832      1.00000
      4      -2.4561      1.00000
      5       0.1234      1.00000
      6       1.6110      1.00000
      7       2.4562      1.00000
      8       3.1315      0.85979
      9       4.2794     -0.00000
     10       5.4563     -0.00000
     11       5.9392     -0.00000
     12       6.3252     -0.00000
     13       7.0165     -0.00000
     14       8.1107     -0.00000
     15       8.5505     -0.00000
     16       8.9937      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1499      1.00000
      3      -2.1932      1.00000
      4      -2.1912      1.00000
      5      -0.9786      1.00000
      6      -0.5539      1.00000
      7       1.0246      1.00000
      8       1.7621      1.00000
      9       3.8298     -0.00009
     10       4.0043     -0.00000
     11       5.1279     -0.00000
     12       6.1095     -0.00000
     13       6.2986     -0.00000
     14       6.7866     -0.00000
     15       7.7750     -0.00000
     16       9.1518      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1499      1.00000
      3      -2.1932      1.00000
      4      -2.1912      1.00000
      5      -0.9786      1.00000
      6      -0.5539      1.00000
      7       1.0246      1.00000
      8       1.7621      1.00000
      9       3.8298     -0.00009
     10       4.0043     -0.00000
     11       5.1279     -0.00000
     12       6.1095     -0.00000
     13       6.2986     -0.00000
     14       6.7866     -0.00000
     15       7.7750     -0.00000
     16       9.1509      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1499      1.00000
      3      -2.1932      1.00000
      4      -2.1912      1.00000
      5      -0.9786      1.00000
      6      -0.5539      1.00000
      7       1.0246      1.00000
      8       1.7621      1.00000
      9       3.8298     -0.00009
     10       4.0043     -0.00000
     11       5.1279     -0.00000
     12       6.1095     -0.00000
     13       6.2986     -0.00000
     14       6.7866     -0.00000
     15       7.7750     -0.00000
     16       9.1516      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.7981      1.00000
      3      -1.3511      1.00000
      4       0.3756      1.00000
      5       0.4762      1.00000
      6       0.4965      1.00000
      7       1.3087      1.00000
      8       1.4843      1.00000
      9       2.7053      1.00072
     10       2.7919      1.00410
     11       4.1488     -0.00000
     12       4.8376     -0.00000
     13       5.4969     -0.00000
     14       5.7920     -0.00000
     15       7.5482     -0.00000
     16       7.5978     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.7981      1.00000
      3      -1.3511      1.00000
      4       0.3756      1.00000
      5       0.4762      1.00000
      6       0.4965      1.00000
      7       1.3087      1.00000
      8       1.4843      1.00000
      9       2.7053      1.00072
     10       2.7919      1.00410
     11       4.1488     -0.00000
     12       4.8376     -0.00000
     13       5.4969     -0.00000
     14       5.7920     -0.00000
     15       7.5482     -0.00000
     16       7.5978     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7865      1.00000
      2      -2.7981      1.00000
      3      -1.3511      1.00000
      4       0.3756      1.00000
      5       0.4762      1.00000
      6       0.4965      1.00000
      7       1.3087      1.00000
      8       1.4843      1.00000
      9       2.7053      1.00072
     10       2.7919      1.00410
     11       4.1488     -0.00000
     12       4.8376     -0.00000
     13       5.4969     -0.00000
     14       5.7920     -0.00000
     15       7.5482     -0.00000
     16       7.5978     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.762  23.486   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880  -0.000   0.000   5.465  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.468  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.465
  0.000   0.000   5.465  -0.000   0.000  15.755  -0.000   0.000
 -0.008  -0.014  -0.000   5.468  -0.000  -0.000  15.763  -0.000
  0.000   0.000   0.000  -0.000   5.465   0.000  -0.000  15.755
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.003  -0.000   0.000  -0.009  -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   5.469  -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
 -0.009  -0.016  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
115.334 -61.607  -0.000   0.121   0.000   0.000  -0.056  -0.000
-61.607  32.909   0.000  -0.073  -0.000  -0.000   0.031   0.000
 -0.000   0.000   2.134   0.000  -0.000  -0.331  -0.000   0.000
  0.121  -0.073   0.000   1.665   0.000  -0.000  -0.256  -0.000
  0.000  -0.000  -0.000   0.000   2.134   0.000  -0.000  -0.331
  0.000  -0.000  -0.331  -0.000   0.000   0.051   0.000  -0.000
 -0.056   0.031  -0.000  -0.256  -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
 -2.102   1.110   0.000   0.369   0.000  -0.000  -0.052  -0.000
  1.110  -0.586  -0.000  -0.196  -0.000   0.000   0.028   0.000
  0.000  -0.000  -0.020   0.000  -0.000   0.003  -0.000   0.000
  0.369  -0.196   0.000  -0.037  -0.000  -0.000   0.005   0.000
  0.000  -0.000  -0.000  -0.000  -0.020   0.000   0.000   0.003
 -0.000   0.000   0.003  -0.000   0.000  -0.000   0.000  -0.000
 -0.052   0.028  -0.000   0.005   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      0.0018
    FORHF :  cpu time     44.8546: real time     45.2140
    FORNL :  cpu time      0.3939: real time      0.3996
    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
 -----------------------------------------------------------------------------------------------
   0.334E-05 -.272E-06 0.188E+03   0.440E-13 0.278E-13 -.187E+03   -.399E-05 0.173E-06 -.155E+01
   0.129E-05 -.166E-06 0.956E+02   0.925E-14 0.773E-14 -.960E+02   -.167E-05 0.390E-06 0.141E+00
   0.332E-05 -.394E-05 0.528E+00   -.169E-12 -.955E-13 -.572E+00   -.340E-05 0.405E-05 0.502E-01
   -.368E-05 0.569E-06 -.942E+02   0.164E-12 0.941E-13 0.947E+02   0.472E-05 -.949E-06 -.493E+00
   0.307E-05 0.551E-06 -.190E+03   -.582E-13 -.310E-13 0.188E+03   -.294E-05 -.584E-06 0.189E+01
 -----------------------------------------------------------------------------------------------
   0.777E-05 -.338E-05 -.280E-01   -.971E-14 0.313E-14 -.568E-13   -.729E-05 0.308E-05 0.352E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000000      0.148786
      0.00000      0.00000      2.33311        -0.000000      0.000000     -0.173531
      1.42873      0.82488      4.59515        -0.000001     -0.000000      0.003408
      2.85746      1.64976      6.86250         0.000001     -0.000000      0.007100
      0.00000      0.00000      9.13810        -0.000000     -0.000000      0.014237
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.008114


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93633407 eV

  energy  without entropy=      -13.93545287  energy(sigma->0) =      -13.93604034
 
 d Force = 0.1252491E-04[ 0.123E-04, 0.128E-04]  d Energy = 0.2583511E-04-0.133E-04
 d Force = 0.1460936E+00[ 0.146E+00, 0.146E+00]  d Ewald  = 0.1460936E+00-0.431E-10


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


    POTLOK:  cpu time      1.9598: real time      1.9718


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.128E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.9280
 eigenvalue spectrum of G is  1.3590  6.4970


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


    WAVPRE:  cpu time      1.2585: real time      1.3077
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0304: real time      0.0306
    POTLOK:  cpu time      1.9607: real time      1.9731
    EDDIAG:  cpu time     65.8222: real time     66.4115
    CHARGE:  cpu time      0.1283: real time      0.1301
 writing wavefunctions
     LOOP+:  cpu time    728.6534: real time    735.5452


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


    POTLOK:  cpu time      0.7226: real time      0.7287
    SETDIJ:  cpu time      1.2422: real time      1.2477
    TRIAL :  cpu time     65.7191: real time     66.3237
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.8190: real time     68.4373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2630293E-03  (-0.4185964E-03)
 number of electron      15.0000000 magnetization      -0.2754883
 augmentation part        0.0011983 magnetization       0.0000736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.58544909
  -Hartree energ DENC   =      -752.41521828
  -exchange      EXHF   =        33.64925607
  -V(xc)+E(xc)   XCENC  =       -83.44157901
  PAW double counting   =    100717.18817052  -100616.24721966
  entropy T*S    EENTRO =        -0.00093950
  eigenvalues    EBANDS =       -35.83536671
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93607452 eV

  energy without entropy =      -13.93513502  energy(sigma->0) =      -13.93576135
  exchange ACFDT corr.  =        -0.00472835  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7286
    SETDIJ:  cpu time      1.2396: real time      1.2454
    TRIAL :  cpu time     65.6248: real time     66.2305
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1283: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.7173: real time     68.3371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1411263E-03  (-0.1452523E-03)
 number of electron      15.0000000 magnetization      -0.2754756
 augmentation part        0.0011952 magnetization       0.0000711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.58544909
  -Hartree energ DENC   =      -752.32876930
  -exchange      EXHF   =        33.64845060
  -V(xc)+E(xc)   XCENC  =       -83.44185782
  PAW double counting   =    100713.94309134  -100613.00210760
  entropy T*S    EENTRO =        -0.00094513
  eigenvalues    EBANDS =       -35.92091671
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93621565 eV

  energy without entropy =      -13.93527052  energy(sigma->0) =      -13.93590060
  exchange ACFDT corr.  =        -0.00472372  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7281
    SETDIJ:  cpu time      1.2413: real time      1.2467
    TRIAL :  cpu time     65.7250: real time     66.3283
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.8194: real time     68.4358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1044419E-03  (-0.9223730E-04)
 number of electron      15.0000000 magnetization      -0.2754754
 augmentation part        0.0011903 magnetization       0.0000689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.58544909
  -Hartree energ DENC   =      -752.25716249
  -exchange      EXHF   =        33.64762172
  -V(xc)+E(xc)   XCENC  =       -83.44214100
  PAW double counting   =    100710.29539034  -100609.35438852
  entropy T*S    EENTRO =        -0.00095414
  eigenvalues    EBANDS =       -35.99152837
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93632009 eV

  energy without entropy =      -13.93536595  energy(sigma->0) =      -13.93600204
  exchange ACFDT corr.  =        -0.00473206  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7278
    SETDIJ:  cpu time      1.2390: real time      1.2449
    TRIAL :  cpu time     65.8738: real time     66.4767
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     67.9658: real time     68.5821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2175875E-04  (-0.4912242E-04)
 number of electron      15.0000000 magnetization      -0.2754635
 augmentation part        0.0011853 magnetization       0.0000674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.58544909
  -Hartree energ DENC   =      -752.24223428
  -exchange      EXHF   =        33.64723738
  -V(xc)+E(xc)   XCENC  =       -83.44227295
  PAW double counting   =    100707.61012029  -100606.66914989
  entropy T*S    EENTRO =        -0.00095399
  eigenvalues    EBANDS =       -36.00592160
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93634185 eV

  energy without entropy =      -13.93538785  energy(sigma->0) =      -13.93602385
  exchange ACFDT corr.  =        -0.00474209  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7286
    SETDIJ:  cpu time      1.2417: real time      1.2471
    TRIAL :  cpu time     65.8577: real time     66.4587
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.9524: real time     68.5667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3219806E-04  (-0.1793615E-04)
 number of electron      15.0000000 magnetization      -0.2754570
 augmentation part        0.0011816 magnetization       0.0000665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.58544909
  -Hartree energ DENC   =      -752.26007258
  -exchange      EXHF   =        33.64725589
  -V(xc)+E(xc)   XCENC  =       -83.44226863
  PAW double counting   =    100706.63306618  -100605.69214197
  entropy T*S    EENTRO =        -0.00095407
  eigenvalues    EBANDS =       -35.98809228
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93637405 eV

  energy without entropy =      -13.93541998  energy(sigma->0) =      -13.93605602
  exchange ACFDT corr.  =        -0.00474416  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7283
    SETDIJ:  cpu time      1.2394: real time      1.2452
    TRIAL :  cpu time     65.8938: real time     66.5007
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1295: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     67.9873: real time     68.6077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4489761E-05  (-0.1767696E-04)
 number of electron      15.0000000 magnetization      -0.2754625
 augmentation part        0.0011798 magnetization       0.0000659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.58544909
  -Hartree energ DENC   =      -752.27716893
  -exchange      EXHF   =        33.64742253
  -V(xc)+E(xc)   XCENC  =       -83.44221316
  PAW double counting   =    100707.33953914  -100606.39863180
  entropy T*S    EENTRO =        -0.00095908
  eigenvalues    EBANDS =       -35.97120558
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93637854 eV

  energy without entropy =      -13.93541946  energy(sigma->0) =      -13.93605884
  exchange ACFDT corr.  =        -0.00474536  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7280
    SETDIJ:  cpu time      1.2405: real time      1.2458
    TRIAL :  cpu time     65.9267: real time     66.5309
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     68.0204: real time     68.6376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1006221E-04  (-0.2881384E-05)
 number of electron      15.0000000 magnetization      -0.2754643
 augmentation part        0.0011794 magnetization       0.0000655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.58544909
  -Hartree energ DENC   =      -752.28383310
  -exchange      EXHF   =        33.64756665
  -V(xc)+E(xc)   XCENC  =       -83.44216367
  PAW double counting   =    100709.24607591  -100608.30519123
  entropy T*S    EENTRO =        -0.00096328
  eigenvalues    EBANDS =       -35.96471742
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93638860 eV

  energy without entropy =      -13.93542532  energy(sigma->0) =      -13.93606750
  exchange ACFDT corr.  =        -0.00474978  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7288
    SETDIJ:  cpu time      1.2404: real time      1.2460
    TRIAL :  cpu time     65.6360: real time     66.2371
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     65.6791: real time     66.2535
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time    133.4092: real time    134.5980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7533381E-06  (-0.5454465E-05)
 number of electron      15.0000000 magnetization      -0.2754594
 augmentation part        0.0011799 magnetization       0.0000652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       454.58544909
  -Hartree energ DENC   =      -752.28624598
  -exchange      EXHF   =        33.64767180
  -V(xc)+E(xc)   XCENC  =       -83.44213453
  PAW double counting   =    100711.64615373  -100610.70528470
  entropy T*S    EENTRO =        -0.00096535
  eigenvalues    EBANDS =       -35.96239656
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93638935 eV

  energy without entropy =      -13.93542400  energy(sigma->0) =      -13.93606757
  exchange ACFDT corr.  =        -0.00475389  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0258


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7920       2 -69.7006       3 -69.8067       4 -69.7145       5 -69.7936
 
 
 
 E-fermi :   3.2285     XC(G=0):  -5.0820     alpha+bet : -8.9779

 Fermi energy:         3.2285449309

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0327      1.00000
      2      -9.9968      1.00000
      3      -8.5879      1.00000
      4      -6.6456      1.00000
      5      -4.0639      1.00000
      6      -1.3828      1.00000
      7       1.9968      1.00000
      8       4.8668     -0.00000
      9       5.4104     -0.00000
     10       7.9733     -0.00000
     11       8.1177     -0.00000
     12      11.9584      0.00000
     13      12.2938      0.00000
     14      15.8967      0.00000
     15      15.9047      0.00000
     16      15.9192      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4217      1.00000
      2      -9.3837      1.00000
      3      -7.9715      1.00000
      4      -6.0226      1.00000
      5      -3.4259      1.00000
      6      -0.7601      1.00000
      7       2.6181      1.00007
      8       5.3960     -0.00000
      9       5.9206     -0.00000
     10       8.4352     -0.00000
     11       8.5706     -0.00000
     12      10.4958      0.00000
     13      11.1599      0.00000
     14      12.3109      0.00000
     15      12.4616      0.00000
     16      12.9229      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4217      1.00000
      2      -9.3837      1.00000
      3      -7.9715      1.00000
      4      -6.0226      1.00000
      5      -3.4259      1.00000
      6      -0.7601      1.00000
      7       2.6181      1.00007
      8       5.3960     -0.00000
      9       5.9206     -0.00000
     10       8.4352     -0.00000
     11       8.5706     -0.00000
     12      10.4958      0.00000
     13      11.1599      0.00000
     14      12.3109      0.00000
     15      12.4616      0.00000
     16      12.9229      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4217      1.00000
      2      -9.3837      1.00000
      3      -7.9715      1.00000
      4      -6.0226      1.00000
      5      -3.4259      1.00000
      6      -0.7601      1.00000
      7       2.6181      1.00007
      8       5.3960     -0.00000
      9       5.9206     -0.00000
     10       8.4352     -0.00000
     11       8.5706     -0.00000
     12      10.4958      0.00000
     13      11.1599      0.00000
     14      12.3109      0.00000
     15      12.4616      0.00000
     16      12.9229      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5877      1.00000
      2      -7.5426      1.00000
      3      -6.1216      1.00000
      4      -4.1577      1.00000
      5      -1.5424      1.00000
      6       1.0424      1.00000
      7       3.8005     -0.00020
      8       4.7316     -0.00000
      9       5.5054     -0.00000
     10       6.5881     -0.00000
     11       7.1713     -0.00000
     12       7.5036     -0.00000
     13       8.3972     -0.00000
     14       9.9450      0.00000
     15      10.2151      0.00000
     16      10.5790      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5877      1.00000
      2      -7.5426      1.00000
      3      -6.1216      1.00000
      4      -4.1577      1.00000
      5      -1.5424      1.00000
      6       1.0424      1.00000
      7       3.8005     -0.00020
      8       4.7317     -0.00000
      9       5.5054     -0.00000
     10       6.5881     -0.00000
     11       7.1713     -0.00000
     12       7.5036     -0.00000
     13       8.3972     -0.00000
     14       9.9450      0.00000
     15      10.2151      0.00000
     16      10.5790      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5877      1.00000
      2      -7.5426      1.00000
      3      -6.1216      1.00000
      4      -4.1577      1.00000
      5      -1.5424      1.00000
      6       1.0424      1.00000
      7       3.8005     -0.00020
      8       4.7316     -0.00000
      9       5.5054     -0.00000
     10       6.5881     -0.00000
     11       7.1713     -0.00000
     12       7.5036     -0.00000
     13       8.3972     -0.00000
     14       9.9450      0.00000
     15      10.2151      0.00000
     16      10.5790      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5202      1.00000
      2      -4.4647      1.00000
      3      -3.0453      1.00000
      4      -1.2430      1.00000
      5      -1.1536      1.00000
      6      -0.2119      1.00000
      7       1.1242      1.00000
      8       2.1005      1.00000
      9       3.4060     -0.00892
     10       4.2117     -0.00000
     11       5.8283     -0.00000
     12       7.2478     -0.00000
     13       8.0763     -0.00000
     14       9.5863      0.00000
     15       9.9979      0.00000
     16      10.5472      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5202      1.00000
      2      -4.4647      1.00000
      3      -3.0453      1.00000
      4      -1.2430      1.00000
      5      -1.1536      1.00000
      6      -0.2119      1.00000
      7       1.1242      1.00000
      8       2.1005      1.00000
      9       3.4060     -0.00892
     10       4.2117     -0.00000
     11       5.8283     -0.00000
     12       7.2478     -0.00000
     13       8.0763     -0.00000
     14       9.5863      0.00000
     15       9.9979      0.00000
     16      10.4147      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5202      1.00000
      2      -4.4647      1.00000
      3      -3.0453      1.00000
      4      -1.2430      1.00000
      5      -1.1536      1.00000
      6      -0.2119      1.00000
      7       1.1242      1.00000
      8       2.1005      1.00000
      9       3.4060     -0.00892
     10       4.2117     -0.00000
     11       5.8283     -0.00000
     12       7.2478     -0.00000
     13       8.0763     -0.00000
     14       9.5863      0.00000
     15       9.9979      0.00000
     16      10.2810      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1996      1.00000
      2      -8.1572      1.00000
      3      -6.7390      1.00000
      4      -4.7792      1.00000
      5      -2.1626      1.00000
      6       0.4632      1.00000
      7       3.7521     -0.00067
      8       6.2560     -0.00000
      9       6.8504     -0.00000
     10       7.7350     -0.00000
     11       7.8365     -0.00000
     12       8.5027     -0.00000
     13       8.7137      0.00000
     14       9.5271      0.00000
     15       9.7524      0.00000
     16       9.7955      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1996      1.00000
      2      -8.1572      1.00000
      3      -6.7390      1.00000
      4      -4.7792      1.00000
      5      -2.1626      1.00000
      6       0.4632      1.00000
      7       3.7521     -0.00067
      8       6.2560     -0.00000
      9       6.8504     -0.00000
     10       7.7350     -0.00000
     11       7.8365     -0.00000
     12       8.5027     -0.00000
     13       8.7137      0.00000
     14       9.5271      0.00000
     15       9.7524      0.00000
     16       9.7923      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1996      1.00000
      2      -8.1572      1.00000
      3      -6.7390      1.00000
      4      -4.7792      1.00000
      5      -2.1626      1.00000
      6       0.4632      1.00000
      7       3.7521     -0.00067
      8       6.2560     -0.00000
      9       6.8504     -0.00000
     10       7.7350     -0.00000
     11       7.8365     -0.00000
     12       8.5027     -0.00000
     13       8.7137      0.00000
     14       9.5271      0.00000
     15       9.7524      0.00000
     16       9.7955      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7515      1.00000
      2      -5.7006      1.00000
      3      -4.2755      1.00000
      4      -2.3145      1.00000
      5       0.2215      1.00000
      6       1.6989      1.00000
      7       2.5784      1.00002
      8       3.4339     -0.02773
      9       4.3935     -0.00000
     10       5.5428     -0.00000
     11       6.0815     -0.00000
     12       6.4584     -0.00000
     13       7.1366     -0.00000
     14       8.1867     -0.00000
     15       8.6556     -0.00000
     16       9.0258      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7515      1.00000
      2      -5.7006      1.00000
      3      -4.2755      1.00000
      4      -2.3145      1.00000
      5       0.2215      1.00000
      6       1.6989      1.00000
      7       2.5784      1.00002
      8       3.4339     -0.02773
      9       4.3935     -0.00000
     10       5.5428     -0.00000
     11       6.0815     -0.00000
     12       6.4584     -0.00000
     13       7.1366     -0.00000
     14       8.1866     -0.00000
     15       8.6562     -0.00000
     16       9.0259      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7515      1.00000
      2      -5.7006      1.00000
      3      -4.2755      1.00000
      4      -2.3145      1.00000
      5       0.2215      1.00000
      6       1.6989      1.00000
      7       2.5784      1.00002
      8       3.4339     -0.02773
      9       4.3935     -0.00000
     10       5.5428     -0.00000
     11       6.0815     -0.00000
     12       6.4584     -0.00000
     13       7.1366     -0.00000
     14       8.1866     -0.00000
     15       8.6582     -0.00000
     16       9.0259      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7515      1.00000
      2      -5.7006      1.00000
      3      -4.2755      1.00000
      4      -2.3145      1.00000
      5       0.2215      1.00000
      6       1.6989      1.00000
      7       2.5784      1.00002
      8       3.4339     -0.02773
      9       4.3935     -0.00000
     10       5.5428     -0.00000
     11       6.0815     -0.00000
     12       6.4584     -0.00000
     13       7.1366     -0.00000
     14       8.1866     -0.00000
     15       8.6557     -0.00000
     16       9.0259      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7515      1.00000
      2      -5.7006      1.00000
      3      -4.2755      1.00000
      4      -2.3145      1.00000
      5       0.2215      1.00000
      6       1.6989      1.00000
      7       2.5784      1.00002
      8       3.4339     -0.02773
      9       4.3935     -0.00000
     10       5.5428     -0.00000
     11       6.0815     -0.00000
     12       6.4584     -0.00000
     13       7.1366     -0.00000
     14       8.1866     -0.00000
     15       8.6556     -0.00000
     16       9.0260      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7515      1.00000
      2      -5.7006      1.00000
      3      -4.2755      1.00000
      4      -2.3145      1.00000
      5       0.2215      1.00000
      6       1.6989      1.00000
      7       2.5784      1.00002
      8       3.4339     -0.02773
      9       4.3935     -0.00000
     10       5.5428     -0.00000
     11       6.0815     -0.00000
     12       6.4584     -0.00000
     13       7.1366     -0.00000
     14       8.1867     -0.00000
     15       8.6560     -0.00000
     16       9.0258      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0846      1.00000
      2      -3.0500      1.00000
      3      -2.0346      1.00000
      4      -2.0177      1.00000
      5      -0.8731      1.00000
      6      -0.4446      1.00000
      7       1.1146      1.00000
      8       1.9795      1.00000
      9       3.9443     -0.00000
     10       4.1078     -0.00000
     11       5.2190     -0.00000
     12       6.2379     -0.00000
     13       6.5014     -0.00000
     14       7.0004     -0.00000
     15       7.8629     -0.00000
     16       9.2484      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0846      1.00000
      2      -3.0500      1.00000
      3      -2.0346      1.00000
      4      -2.0177      1.00000
      5      -0.8731      1.00000
      6      -0.4446      1.00000
      7       1.1146      1.00000
      8       1.9795      1.00000
      9       3.9443     -0.00000
     10       4.1078     -0.00000
     11       5.2190     -0.00000
     12       6.2379     -0.00000
     13       6.5014     -0.00000
     14       7.0004     -0.00000
     15       7.8629     -0.00000
     16       9.2484      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0846      1.00000
      2      -3.0500      1.00000
      3      -2.0346      1.00000
      4      -2.0177      1.00000
      5      -0.8731      1.00000
      6      -0.4446      1.00000
      7       1.1146      1.00000
      8       1.9795      1.00000
      9       3.9443     -0.00000
     10       4.1078     -0.00000
     11       5.2190     -0.00000
     12       6.2379     -0.00000
     13       6.5014     -0.00000
     14       7.0004     -0.00000
     15       7.8629     -0.00000
     16       9.2484      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6852      1.00000
      2      -2.6413      1.00000
      3      -1.2461      1.00000
      4       0.4967      1.00000
      5       0.5752      1.00000
      6       0.5913      1.00000
      7       1.4273      1.00000
      8       1.6307      1.00000
      9       2.7919      1.00427
     10       2.8939      1.01941
     11       4.3209     -0.00000
     12       4.9615     -0.00000
     13       5.6596     -0.00000
     14       5.9993     -0.00000
     15       7.6645     -0.00000
     16       7.6971     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6852      1.00000
      2      -2.6413      1.00000
      3      -1.2461      1.00000
      4       0.4967      1.00000
      5       0.5752      1.00000
      6       0.5913      1.00000
      7       1.4273      1.00000
      8       1.6307      1.00000
      9       2.7919      1.00427
     10       2.8939      1.01941
     11       4.3209     -0.00000
     12       4.9615     -0.00000
     13       5.6596     -0.00000
     14       5.9993     -0.00000
     15       7.6645     -0.00000
     16       7.6971     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6852      1.00000
      2      -2.6413      1.00000
      3      -1.2461      1.00000
      4       0.4967      1.00000
      5       0.5752      1.00000
      6       0.5913      1.00000
      7       1.4272      1.00000
      8       1.6307      1.00000
      9       2.7919      1.00427
     10       2.8939      1.01941
     11       4.3209     -0.00000
     12       4.9615     -0.00000
     13       5.6596     -0.00000
     14       5.9993     -0.00000
     15       7.6645     -0.00000
     16       7.6971     -0.00000
 Fermi energy:         3.2285449309

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1256      1.00000
      2     -10.1294      1.00000
      3      -8.6854      1.00000
      4      -6.7728      1.00000
      5      -4.1691      1.00000
      6      -1.5714      1.00000
      7       1.9093      1.00000
      8       4.7990     -0.00000
      9       5.3857     -0.00000
     10       7.9334     -0.00000
     11       8.0673     -0.00000
     12      11.9059      0.00000
     13      12.2532      0.00000
     14      15.8442      0.00000
     15      15.8472      0.00000
     16      15.8499      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5156      1.00000
      2      -9.5187      1.00000
      3      -8.0709      1.00000
      4      -6.1537      1.00000
      5      -3.5348      1.00000
      6      -0.9575      1.00000
      7       2.5275      1.00000
      8       5.3248     -0.00000
      9       5.8960     -0.00000
     10       8.3919     -0.00000
     11       8.5248     -0.00000
     12      10.4188      0.00000
     13      11.0426      0.00000
     14      12.2392      0.00000
     15      12.4014      0.00000
     16      12.8714      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5156      1.00000
      2      -9.5187      1.00000
      3      -8.0709      1.00000
      4      -6.1537      1.00000
      5      -3.5348      1.00000
      6      -0.9575      1.00000
      7       2.5275      1.00000
      8       5.3248     -0.00000
      9       5.8960     -0.00000
     10       8.3919     -0.00000
     11       8.5248     -0.00000
     12      10.4188      0.00000
     13      11.0426      0.00000
     14      12.2392      0.00000
     15      12.4014      0.00000
     16      12.8714      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5156      1.00000
      2      -9.5187      1.00000
      3      -8.0709      1.00000
      4      -6.1537      1.00000
      5      -3.5348      1.00000
      6      -0.9575      1.00000
      7       2.5275      1.00000
      8       5.3248     -0.00000
      9       5.8960     -0.00000
     10       8.3919     -0.00000
     11       8.5248     -0.00000
     12      10.4188      0.00000
     13      11.0426      0.00000
     14      12.2392      0.00000
     15      12.4014      0.00000
     16      12.8714      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6847      1.00000
      2      -7.6854      1.00000
      3      -6.2258      1.00000
      4      -4.2984      1.00000
      5      -1.6544      1.00000
      6       0.8444      1.00000
      7       3.7180     -0.00145
      8       4.5720     -0.00000
      9       5.3514     -0.00000
     10       6.4942     -0.00000
     11       7.0879     -0.00000
     12       7.4671     -0.00000
     13       8.2706     -0.00000
     14       9.9019      0.00000
     15      10.1404      0.00000
     16      10.5167      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6847      1.00000
      2      -7.6854      1.00000
      3      -6.2258      1.00000
      4      -4.2984      1.00000
      5      -1.6544      1.00000
      6       0.8444      1.00000
      7       3.7180     -0.00145
      8       4.5720     -0.00000
      9       5.3514     -0.00000
     10       6.4942     -0.00000
     11       7.0879     -0.00000
     12       7.4671     -0.00000
     13       8.2706     -0.00000
     14       9.9019      0.00000
     15      10.1404      0.00000
     16      10.5166      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6847      1.00000
      2      -7.6854      1.00000
      3      -6.2258      1.00000
      4      -4.2984      1.00000
      5      -1.6544      1.00000
      6       0.8444      1.00000
      7       3.7180     -0.00145
      8       4.5720     -0.00000
      9       5.3514     -0.00000
     10       6.4942     -0.00000
     11       7.0879     -0.00000
     12       7.4671     -0.00000
     13       8.2706     -0.00000
     14       9.9019      0.00000
     15      10.1404      0.00000
     16      10.5167      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6231      1.00000
      2      -4.6231      1.00000
      3      -3.1552      1.00000
      4      -1.3554      1.00000
      5      -1.2888      1.00000
      6      -0.3664      1.00000
      7       1.0389      1.00000
      8       1.9119      1.00000
      9       3.2286      0.49904
     10       3.9935     -0.00000
     11       5.7137     -0.00000
     12       7.1540     -0.00000
     13       7.9203     -0.00000
     14       9.5190      0.00000
     15       9.9683      0.00000
     16      10.1226      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6231      1.00000
      2      -4.6231      1.00000
      3      -3.1552      1.00000
      4      -1.3554      1.00000
      5      -1.2888      1.00000
      6      -0.3664      1.00000
      7       1.0389      1.00000
      8       1.9119      1.00000
      9       3.2286      0.49904
     10       3.9935     -0.00000
     11       5.7137     -0.00000
     12       7.1540     -0.00000
     13       7.9203     -0.00000
     14       9.5190      0.00000
     15       9.9682      0.00000
     16      10.1226      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6231      1.00000
      2      -4.6231      1.00000
      3      -3.1552      1.00000
      4      -1.3554      1.00000
      5      -1.2888      1.00000
      6      -0.3664      1.00000
      7       1.0389      1.00000
      8       1.9119      1.00000
      9       3.2286      0.49904
     10       3.9935     -0.00000
     11       5.7137     -0.00000
     12       7.1540     -0.00000
     13       7.9203     -0.00000
     14       9.5190      0.00000
     15       9.9683      0.00000
     16      10.1296      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2955      1.00000
      2      -8.2970      1.00000
      3      -6.8415      1.00000
      4      -4.9167      1.00000
      5      -2.2759      1.00000
      6       0.2558      1.00000
      7       3.6572     -0.00490
      8       6.1681     -0.00000
      9       6.8298     -0.00000
     10       7.6568     -0.00000
     11       7.7637     -0.00000
     12       8.3533     -0.00000
     13       8.5698     -0.00000
     14       9.4624      0.00000
     15       9.6833      0.00000
     16       9.7259      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2955      1.00000
      2      -8.2970      1.00000
      3      -6.8415      1.00000
      4      -4.9167      1.00000
      5      -2.2759      1.00000
      6       0.2558      1.00000
      7       3.6572     -0.00490
      8       6.1681     -0.00000
      9       6.8298     -0.00000
     10       7.6568     -0.00000
     11       7.7637     -0.00000
     12       8.3533     -0.00000
     13       8.5698     -0.00000
     14       9.4624      0.00000
     15       9.6833      0.00000
     16       9.7260      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2955      1.00000
      2      -8.2970      1.00000
      3      -6.8415      1.00000
      4      -4.9167      1.00000
      5      -2.2759      1.00000
      6       0.2558      1.00000
      7       3.6572     -0.00490
      8       6.1681     -0.00000
      9       6.8298     -0.00000
     10       7.6568     -0.00000
     11       7.7637     -0.00000
     12       8.3533     -0.00000
     13       8.5698     -0.00000
     14       9.4624      0.00000
     15       9.6833      0.00000
     16       9.7304      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8509      1.00000
      2      -5.8501      1.00000
      3      -4.3814      1.00000
      4      -2.4571      1.00000
      5       0.1219      1.00000
      6       1.6122      1.00000
      7       2.4578      1.00000
      8       3.1341      0.85531
      9       4.2808     -0.00000
     10       5.4565     -0.00000
     11       5.9383     -0.00000
     12       6.3259     -0.00000
     13       7.0178     -0.00000
     14       8.1109     -0.00000
     15       8.5483     -0.00000
     16       8.9928      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8509      1.00000
      2      -5.8501      1.00000
      3      -4.3814      1.00000
      4      -2.4571      1.00000
      5       0.1219      1.00000
      6       1.6122      1.00000
      7       2.4578      1.00000
      8       3.1341      0.85531
      9       4.2808     -0.00000
     10       5.4565     -0.00000
     11       5.9383     -0.00000
     12       6.3259     -0.00000
     13       7.0178     -0.00000
     14       8.1109     -0.00000
     15       8.5506     -0.00000
     16       8.9927      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8509      1.00000
      2      -5.8501      1.00000
      3      -4.3814      1.00000
      4      -2.4571      1.00000
      5       0.1219      1.00000
      6       1.6122      1.00000
      7       2.4578      1.00000
      8       3.1341      0.85531
      9       4.2808     -0.00000
     10       5.4565     -0.00000
     11       5.9383     -0.00000
     12       6.3259     -0.00000
     13       7.0178     -0.00000
     14       8.1109     -0.00000
     15       8.5496     -0.00000
     16       8.9928      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8509      1.00000
      2      -5.8501      1.00000
      3      -4.3814      1.00000
      4      -2.4571      1.00000
      5       0.1219      1.00000
      6       1.6122      1.00000
      7       2.4578      1.00000
      8       3.1341      0.85531
      9       4.2808     -0.00000
     10       5.4565     -0.00000
     11       5.9383     -0.00000
     12       6.3259     -0.00000
     13       7.0178     -0.00000
     14       8.1109     -0.00000
     15       8.5515     -0.00000
     16       8.9928      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8509      1.00000
      2      -5.8501      1.00000
      3      -4.3814      1.00000
      4      -2.4571      1.00000
      5       0.1219      1.00000
      6       1.6122      1.00000
      7       2.4578      1.00000
      8       3.1341      0.85531
      9       4.2808     -0.00000
     10       5.4565     -0.00000
     11       5.9383     -0.00000
     12       6.3259     -0.00000
     13       7.0178     -0.00000
     14       8.1109     -0.00000
     15       8.5482     -0.00000
     16       8.9926      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8509      1.00000
      2      -5.8501      1.00000
      3      -4.3814      1.00000
      4      -2.4571      1.00000
      5       0.1219      1.00000
      6       1.6122      1.00000
      7       2.4578      1.00000
      8       3.1341      0.85531
      9       4.2808     -0.00000
     10       5.4565     -0.00000
     11       5.9383     -0.00000
     12       6.3259     -0.00000
     13       7.0178     -0.00000
     14       8.1109     -0.00000
     15       8.5483     -0.00000
     16       8.9926      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1917      1.00000
      2      -3.1486      1.00000
      3      -2.1889      1.00000
      4      -2.1878      1.00000
      5      -0.9769      1.00000
      6      -0.5522      1.00000
      7       1.0235      1.00000
      8       1.7609      1.00000
      9       3.8289     -0.00009
     10       4.0021     -0.00000
     11       5.1289     -0.00000
     12       6.1108     -0.00000
     13       6.2990     -0.00000
     14       6.7881     -0.00000
     15       7.7763     -0.00000
     16       9.1484      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1917      1.00000
      2      -3.1486      1.00000
      3      -2.1889      1.00000
      4      -2.1878      1.00000
      5      -0.9769      1.00000
      6      -0.5522      1.00000
      7       1.0235      1.00000
      8       1.7609      1.00000
      9       3.8289     -0.00009
     10       4.0021     -0.00000
     11       5.1289     -0.00000
     12       6.1108     -0.00000
     13       6.2990     -0.00000
     14       6.7881     -0.00000
     15       7.7763     -0.00000
     16       9.1476      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1917      1.00000
      2      -3.1486      1.00000
      3      -2.1889      1.00000
      4      -2.1878      1.00000
      5      -0.9769      1.00000
      6      -0.5522      1.00000
      7       1.0235      1.00000
      8       1.7609      1.00000
      9       3.8289     -0.00009
     10       4.0021     -0.00000
     11       5.1289     -0.00000
     12       6.1108     -0.00000
     13       6.2990     -0.00000
     14       6.7881     -0.00000
     15       7.7763     -0.00000
     16       9.1483      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7850      1.00000
      2      -2.7943      1.00000
      3      -1.3492      1.00000
      4       0.3768      1.00000
      5       0.4776      1.00000
      6       0.4962      1.00000
      7       1.3124      1.00000
      8       1.4870      1.00000
      9       2.7074      1.00072
     10       2.7928      1.00418
     11       4.1484     -0.00000
     12       4.8368     -0.00000
     13       5.4955     -0.00000
     14       5.7918     -0.00000
     15       7.5466     -0.00000
     16       7.5956     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7850      1.00000
      2      -2.7943      1.00000
      3      -1.3492      1.00000
      4       0.3768      1.00000
      5       0.4776      1.00000
      6       0.4962      1.00000
      7       1.3124      1.00000
      8       1.4870      1.00000
      9       2.7074      1.00072
     10       2.7928      1.00418
     11       4.1484     -0.00000
     12       4.8368     -0.00000
     13       5.4955     -0.00000
     14       5.7918     -0.00000
     15       7.5466     -0.00000
     16       7.5956     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7850      1.00000
      2      -2.7943      1.00000
      3      -1.3492      1.00000
      4       0.3768      1.00000
      5       0.4776      1.00000
      6       0.4962      1.00000
      7       1.3124      1.00000
      8       1.4870      1.00000
      9       2.7074      1.00072
     10       2.7928      1.00418
     11       4.1484     -0.00000
     12       4.8368     -0.00000
     13       5.4955     -0.00000
     14       5.7918     -0.00000
     15       7.5466     -0.00000
     16       7.5956     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.762  23.486   0.000  -0.005   0.000   0.000  -0.014   0.000
  0.000   0.000   1.880  -0.000   0.000   5.465  -0.000   0.000
 -0.003  -0.005  -0.000   1.881  -0.000  -0.000   5.468  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.465
  0.000   0.000   5.465  -0.000   0.000  15.755  -0.000   0.000
 -0.008  -0.014  -0.000   5.468  -0.000  -0.000  15.763  -0.000
  0.000   0.000   0.000  -0.000   5.465   0.000  -0.000  15.755
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.003   0.000   0.000  -0.009   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   5.469  -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  15.760  -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   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.339 -61.610  -0.000   0.121   0.000   0.000  -0.056  -0.000
-61.610  32.910   0.000  -0.073  -0.000  -0.000   0.031   0.000
 -0.000   0.000   2.134  -0.000  -0.000  -0.331  -0.000   0.000
  0.121  -0.073  -0.000   1.665  -0.000   0.000  -0.256   0.000
  0.000  -0.000  -0.000  -0.000   2.134   0.000   0.000  -0.331
  0.000  -0.000  -0.331   0.000   0.000   0.051   0.000  -0.000
 -0.056   0.031  -0.000  -0.256   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
 -2.109   1.114  -0.000   0.367   0.000   0.000  -0.052   0.000
  1.114  -0.588   0.000  -0.195  -0.000  -0.000   0.028  -0.000
 -0.000   0.000  -0.020   0.000  -0.000   0.003  -0.000   0.000
  0.367  -0.195   0.000  -0.037   0.000  -0.000   0.005  -0.000
  0.000  -0.000  -0.000   0.000  -0.020   0.000   0.000   0.003
  0.000  -0.000   0.003  -0.000   0.000  -0.000   0.000  -0.000
 -0.052   0.028  -0.000   0.005   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      0.0018
    FORHF :  cpu time     44.8962: real time     45.2558
    FORNL :  cpu time      0.3938: real time      0.3994
    FORCOR:  cpu time      1.9539: real time      1.9657
    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
 -----------------------------------------------------------------------------------------------
   0.630E-06 -.631E-06 0.188E+03   0.439E-13 0.279E-13 -.187E+03   -.700E-06 0.439E-06 -.155E+01
   -.879E-06 0.366E-06 0.956E+02   0.703E-14 0.370E-14 -.959E+02   0.914E-06 -.253E-06 0.144E+00
   -.422E-06 -.554E-06 0.505E+00   -.161E-12 -.889E-13 -.547E+00   0.575E-06 0.576E-07 0.459E-01
   -.232E-05 0.203E-05 -.942E+02   0.158E-12 0.890E-13 0.947E+02   0.198E-05 -.172E-05 -.477E+00
   0.231E-05 0.104E-05 -.190E+03   -.573E-13 -.285E-13 0.188E+03   -.240E-05 -.857E-06 0.187E+01
 -----------------------------------------------------------------------------------------------
   -.271E-06 0.259E-05 -.323E-01   -.971E-14 0.313E-14 0.568E-13   0.379E-06 -.233E-05 0.339E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000      0.148307
      0.00000      0.00000      2.33311         0.000000      0.000000     -0.172821
      1.42873      0.82488      4.59565        -0.000000     -0.000001      0.002775
      2.85746      1.64976      6.86311         0.000000      0.000001      0.016499
      0.00000      0.00000      9.14154         0.000000      0.000000      0.005239
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.002133


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93638935 eV

  energy  without entropy=      -13.93542400  energy(sigma->0) =      -13.93606757
 
 d Force = 0.4220685E-04[ 0.294E-04, 0.550E-04]  d Energy = 0.5527792E-04-0.131E-04
 d Force = 0.7049807E+00[ 0.705E+00, 0.705E+00]  d Ewald  = 0.7049808E+00-0.122E-07


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


    POTLOK:  cpu time      1.9610: real time      1.9728


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.148E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.9273
 eigenvalue spectrum of G is  1.6098  7.9364  5.2357


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


    WAVPRE:  cpu time      0.0060: real time      0.0567
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0306: real time      0.0308
    POTLOK:  cpu time      1.9601: real time      1.9726
    EDDIAG:  cpu time     65.7283: real time     66.3086
    CHARGE:  cpu time      0.1286: real time      0.1300
 writing wavefunctions
     LOOP+:  cpu time    726.0727: real time    732.8770


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


    POTLOK:  cpu time      0.7232: real time      0.7293
    SETDIJ:  cpu time      1.2400: real time      1.2457
    TRIAL :  cpu time     65.7536: real time     66.3594
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1291: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     67.8515: real time     68.4711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1300680E-03  (-0.1028424E-03)
 number of electron      15.0000000 magnetization      -0.2754651
 augmentation part        0.0011833 magnetization       0.0000583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.03747539
  -Hartree energ DENC   =      -752.59294799
  -exchange      EXHF   =        33.64883999
  -V(xc)+E(xc)   XCENC  =       -83.44176706
  PAW double counting   =    100719.93933751  -100618.99865277
  entropy T*S    EENTRO =        -0.00097596
  eigenvalues    EBANDS =       -36.10894763
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93625853 eV

  energy without entropy =      -13.93528257  energy(sigma->0) =      -13.93593321
  exchange ACFDT corr.  =        -0.00476917  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7285
    SETDIJ:  cpu time      1.2404: real time      1.2462
    TRIAL :  cpu time     65.6462: real time     66.2477
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     67.7398: real time     68.3545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4103189E-04  (-0.3727804E-04)
 number of electron      15.0000000 magnetization      -0.2754740
 augmentation part        0.0011847 magnetization       0.0000593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.03747539
  -Hartree energ DENC   =      -752.69195384
  -exchange      EXHF   =        33.64942284
  -V(xc)+E(xc)   XCENC  =       -83.44156526
  PAW double counting   =    100722.01051755  -100621.06983645
  entropy T*S    EENTRO =        -0.00097926
  eigenvalues    EBANDS =       -36.01076808
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93629956 eV

  energy without entropy =      -13.93532031  energy(sigma->0) =      -13.93597314
  exchange ACFDT corr.  =        -0.00476617  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7280
    SETDIJ:  cpu time      1.2403: real time      1.2456
    TRIAL :  cpu time     65.7574: real time     66.3599
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1289: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     67.8505: real time     68.4662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2824131E-04  (-0.2743689E-04)
 number of electron      15.0000000 magnetization      -0.2754877
 augmentation part        0.0011868 magnetization       0.0000601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.03747539
  -Hartree energ DENC   =      -752.75267352
  -exchange      EXHF   =        33.64991273
  -V(xc)+E(xc)   XCENC  =       -83.44139810
  PAW double counting   =    100724.06567342  -100623.12498923
  entropy T*S    EENTRO =        -0.00098406
  eigenvalues    EBANDS =       -35.95073349
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93632780 eV

  energy without entropy =      -13.93534374  energy(sigma->0) =      -13.93599978
  exchange ACFDT corr.  =        -0.00476785  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7216: real time      0.7278
    SETDIJ:  cpu time      1.2406: real time      1.2463
    TRIAL :  cpu time     65.7523: real time     66.3562
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time     67.8450: real time     68.4621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1169361E-04  (-0.1442127E-04)
 number of electron      15.0000000 magnetization      -0.2754892
 augmentation part        0.0011890 magnetization       0.0000607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.03747539
  -Hartree energ DENC   =      -752.74620836
  -exchange      EXHF   =        33.65010245
  -V(xc)+E(xc)   XCENC  =       -83.44133766
  PAW double counting   =    100725.42262202  -100624.48192895
  entropy T*S    EENTRO =        -0.00098469
  eigenvalues    EBANDS =       -35.95746458
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93633950 eV

  energy without entropy =      -13.93535480  energy(sigma->0) =      -13.93601126
  exchange ACFDT corr.  =        -0.00477021  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7287
    SETDIJ:  cpu time      1.2451: real time      1.2503
    TRIAL :  cpu time     65.7386: real time     66.3447
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1291: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     67.8369: real time     68.4563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019666E-04  (-0.6244091E-05)
 number of electron      15.0000000 magnetization      -0.2754862
 augmentation part        0.0011910 magnetization       0.0000611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.03747539
  -Hartree energ DENC   =      -752.72097194
  -exchange      EXHF   =        33.65012176
  -V(xc)+E(xc)   XCENC  =       -83.44133657
  PAW double counting   =    100726.30912058  -100625.36840727
  entropy T*S    EENTRO =        -0.00098519
  eigenvalues    EBANDS =       -35.98275121
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93634969 eV

  energy without entropy =      -13.93536451  energy(sigma->0) =      -13.93602130
  exchange ACFDT corr.  =        -0.00477014  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7216: real time      0.7277
    SETDIJ:  cpu time      1.2406: real time      1.2462
    TRIAL :  cpu time     65.9711: real time     66.5748
    CORREC:  cpu time      0.0016: real time      0.0016
    EDDIAG:  cpu time     66.1584: real time     66.7441
    CHARGE:  cpu time      0.1291: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time    134.2231: real time    135.4256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2963352E-05  (-0.5228038E-05)
 number of electron      15.0000000 magnetization      -0.2754860
 augmentation part        0.0011926 magnetization       0.0000614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       455.03747539
  -Hartree energ DENC   =      -752.71442957
  -exchange      EXHF   =        33.65009719
  -V(xc)+E(xc)   XCENC  =       -83.44134257
  PAW double counting   =    100727.18873981  -100626.24801525
  entropy T*S    EENTRO =        -0.00098765
  eigenvalues    EBANDS =       -35.98928764
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93635266 eV

  energy without entropy =      -13.93536501  energy(sigma->0) =      -13.93602344
  exchange ACFDT corr.  =        -0.00477090  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8164


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8079       2 -69.7138       3 -69.8093       4 -69.7046       5 -69.7766
 
 
 
 E-fermi :   3.2274     XC(G=0):  -5.0814     alpha+bet : -8.9779

 Fermi energy:         3.2274043704

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0359      1.00000
      2      -9.9990      1.00000
      3      -8.5900      1.00000
      4      -6.6466      1.00000
      5      -4.0634      1.00000
      6      -1.3830      1.00000
      7       1.9978      1.00000
      8       4.8683     -0.00000
      9       5.4130     -0.00000
     10       7.9743     -0.00000
     11       8.1195     -0.00000
     12      11.9595      0.00000
     13      12.2947      0.00000
     14      15.8933      0.00000
     15      15.9016      0.00000
     16      15.9154      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4249      1.00000
      2      -9.3859      1.00000
      3      -7.9736      1.00000
      4      -6.0237      1.00000
      5      -3.4254      1.00000
      6      -0.7603      1.00000
      7       2.6191      1.00007
      8       5.3975     -0.00000
      9       5.9231     -0.00000
     10       8.4360     -0.00000
     11       8.5721     -0.00000
     12      10.4932      0.00000
     13      11.1578      0.00000
     14      12.3092      0.00000
     15      12.4626      0.00000
     16      12.9234      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4249      1.00000
      2      -9.3859      1.00000
      3      -7.9736      1.00000
      4      -6.0237      1.00000
      5      -3.4254      1.00000
      6      -0.7603      1.00000
      7       2.6191      1.00007
      8       5.3975     -0.00000
      9       5.9231     -0.00000
     10       8.4360     -0.00000
     11       8.5721     -0.00000
     12      10.4932      0.00000
     13      11.1578      0.00000
     14      12.3092      0.00000
     15      12.4626      0.00000
     16      12.9234      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4249      1.00000
      2      -9.3859      1.00000
      3      -7.9736      1.00000
      4      -6.0237      1.00000
      5      -3.4254      1.00000
      6      -0.7603      1.00000
      7       2.6191      1.00007
      8       5.3975     -0.00000
      9       5.9231     -0.00000
     10       8.4360     -0.00000
     11       8.5721     -0.00000
     12      10.4932      0.00000
     13      11.1578      0.00000
     14      12.3092      0.00000
     15      12.4626      0.00000
     16      12.9234      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5909      1.00000
      2      -7.5448      1.00000
      3      -6.1238      1.00000
      4      -4.1588      1.00000
      5      -1.5418      1.00000
      6       1.0422      1.00000
      7       3.7989     -0.00020
      8       4.7310     -0.00000
      9       5.5037     -0.00000
     10       6.5862     -0.00000
     11       7.1724     -0.00000
     12       7.5059     -0.00000
     13       8.3961     -0.00000
     14       9.9460      0.00000
     15      10.2165      0.00000
     16      10.5794      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5909      1.00000
      2      -7.5448      1.00000
      3      -6.1238      1.00000
      4      -4.1588      1.00000
      5      -1.5418      1.00000
      6       1.0422      1.00000
      7       3.7989     -0.00020
      8       4.7310     -0.00000
      9       5.5037     -0.00000
     10       6.5862     -0.00000
     11       7.1724     -0.00000
     12       7.5059     -0.00000
     13       8.3961     -0.00000
     14       9.9460      0.00000
     15      10.2165      0.00000
     16      10.5794      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5909      1.00000
      2      -7.5448      1.00000
      3      -6.1238      1.00000
      4      -4.1588      1.00000
      5      -1.5418      1.00000
      6       1.0422      1.00000
      7       3.7989     -0.00020
      8       4.7310     -0.00000
      9       5.5037     -0.00000
     10       6.5862     -0.00000
     11       7.1724     -0.00000
     12       7.5059     -0.00000
     13       8.3961     -0.00000
     14       9.9460      0.00000
     15      10.2165      0.00000
     16      10.5794      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5234      1.00000
      2      -4.4670      1.00000
      3      -3.0475      1.00000
      4      -1.2455      1.00000
      5      -1.1558      1.00000
      6      -0.2140      1.00000
      7       1.1229      1.00000
      8       2.1003      1.00000
      9       3.4048     -0.00922
     10       4.2115     -0.00000
     11       5.8288     -0.00000
     12       7.2486     -0.00000
     13       8.0763     -0.00000
     14       9.5874      0.00000
     15      10.0002      0.00000
     16      10.5458      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5234      1.00000
      2      -4.4670      1.00000
      3      -3.0475      1.00000
      4      -1.2455      1.00000
      5      -1.1558      1.00000
      6      -0.2140      1.00000
      7       1.1229      1.00000
      8       2.1003      1.00000
      9       3.4048     -0.00922
     10       4.2115     -0.00000
     11       5.8288     -0.00000
     12       7.2486     -0.00000
     13       8.0763     -0.00000
     14       9.5874      0.00000
     15      10.0003      0.00000
     16      10.3969      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5234      1.00000
      2      -4.4670      1.00000
      3      -3.0475      1.00000
      4      -1.2455      1.00000
      5      -1.1558      1.00000
      6      -0.2140      1.00000
      7       1.1229      1.00000
      8       2.1003      1.00000
      9       3.4048     -0.00922
     10       4.2115     -0.00000
     11       5.8288     -0.00000
     12       7.2486     -0.00000
     13       8.0763     -0.00000
     14       9.5874      0.00000
     15      10.0003      0.00000
     16      10.2667      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2028      1.00000
      2      -8.1595      1.00000
      3      -6.7411      1.00000
      4      -4.7803      1.00000
      5      -2.1620      1.00000
      6       0.4630      1.00000
      7       3.7529     -0.00064
      8       6.2568     -0.00000
      9       6.8521     -0.00000
     10       7.7336     -0.00000
     11       7.8340     -0.00000
     12       8.5003     -0.00000
     13       8.7123      0.00000
     14       9.5255      0.00000
     15       9.7524      0.00000
     16       9.7954      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2028      1.00000
      2      -8.1595      1.00000
      3      -6.7411      1.00000
      4      -4.7803      1.00000
      5      -2.1620      1.00000
      6       0.4630      1.00000
      7       3.7529     -0.00064
      8       6.2568     -0.00000
      9       6.8521     -0.00000
     10       7.7336     -0.00000
     11       7.8340     -0.00000
     12       8.5003     -0.00000
     13       8.7123      0.00000
     14       9.5255      0.00000
     15       9.7523      0.00000
     16       9.7925      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2028      1.00000
      2      -8.1595      1.00000
      3      -6.7411      1.00000
      4      -4.7803      1.00000
      5      -2.1620      1.00000
      6       0.4630      1.00000
      7       3.7529     -0.00064
      8       6.2568     -0.00000
      9       6.8521     -0.00000
     10       7.7336     -0.00000
     11       7.8340     -0.00000
     12       8.5003     -0.00000
     13       8.7123      0.00000
     14       9.5255      0.00000
     15       9.7523      0.00000
     16       9.7955      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7547      1.00000
      2      -5.7029      1.00000
      3      -4.2777      1.00000
      4      -2.3157      1.00000
      5       0.2219      1.00000
      6       1.6960      1.00000
      7       2.5769      1.00002
      8       3.4330     -0.02760
      9       4.3913     -0.00000
     10       5.5409     -0.00000
     11       6.0799     -0.00000
     12       6.4581     -0.00000
     13       7.1352     -0.00000
     14       8.1854     -0.00000
     15       8.6564     -0.00000
     16       9.0284      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7547      1.00000
      2      -5.7029      1.00000
      3      -4.2777      1.00000
      4      -2.3157      1.00000
      5       0.2219      1.00000
      6       1.6960      1.00000
      7       2.5769      1.00002
      8       3.4330     -0.02760
      9       4.3913     -0.00000
     10       5.5409     -0.00000
     11       6.0799     -0.00000
     12       6.4581     -0.00000
     13       7.1352     -0.00000
     14       8.1853     -0.00000
     15       8.6570     -0.00000
     16       9.0284      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7547      1.00000
      2      -5.7029      1.00000
      3      -4.2777      1.00000
      4      -2.3157      1.00000
      5       0.2219      1.00000
      6       1.6960      1.00000
      7       2.5769      1.00002
      8       3.4330     -0.02760
      9       4.3913     -0.00000
     10       5.5409     -0.00000
     11       6.0799     -0.00000
     12       6.4581     -0.00000
     13       7.1352     -0.00000
     14       8.1853     -0.00000
     15       8.6586     -0.00000
     16       9.0284      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7547      1.00000
      2      -5.7029      1.00000
      3      -4.2777      1.00000
      4      -2.3157      1.00000
      5       0.2219      1.00000
      6       1.6960      1.00000
      7       2.5769      1.00002
      8       3.4330     -0.02760
      9       4.3913     -0.00000
     10       5.5409     -0.00000
     11       6.0799     -0.00000
     12       6.4581     -0.00000
     13       7.1352     -0.00000
     14       8.1853     -0.00000
     15       8.6565     -0.00000
     16       9.0283      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7547      1.00000
      2      -5.7029      1.00000
      3      -4.2777      1.00000
      4      -2.3157      1.00000
      5       0.2219      1.00000
      6       1.6960      1.00000
      7       2.5769      1.00002
      8       3.4330     -0.02760
      9       4.3913     -0.00000
     10       5.5409     -0.00000
     11       6.0799     -0.00000
     12       6.4581     -0.00000
     13       7.1352     -0.00000
     14       8.1853     -0.00000
     15       8.6564     -0.00000
     16       9.0284      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7547      1.00000
      2      -5.7029      1.00000
      3      -4.2777      1.00000
      4      -2.3157      1.00000
      5       0.2219      1.00000
      6       1.6960      1.00000
      7       2.5769      1.00002
      8       3.4330     -0.02760
      9       4.3913     -0.00000
     10       5.5409     -0.00000
     11       6.0799     -0.00000
     12       6.4581     -0.00000
     13       7.1352     -0.00000
     14       8.1854     -0.00000
     15       8.6568     -0.00000
     16       9.0283      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0876      1.00000
      2      -3.0535      1.00000
      3      -2.0366      1.00000
      4      -2.0203      1.00000
      5      -0.8758      1.00000
      6      -0.4464      1.00000
      7       1.1135      1.00000
      8       1.9785      1.00000
      9       3.9447     -0.00000
     10       4.1077     -0.00000
     11       5.2164     -0.00000
     12       6.2368     -0.00000
     13       6.5014     -0.00000
     14       6.9997     -0.00000
     15       7.8609     -0.00000
     16       9.2491      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0876      1.00000
      2      -3.0535      1.00000
      3      -2.0366      1.00000
      4      -2.0203      1.00000
      5      -0.8758      1.00000
      6      -0.4464      1.00000
      7       1.1135      1.00000
      8       1.9785      1.00000
      9       3.9447     -0.00000
     10       4.1077     -0.00000
     11       5.2164     -0.00000
     12       6.2368     -0.00000
     13       6.5014     -0.00000
     14       6.9997     -0.00000
     15       7.8609     -0.00000
     16       9.2491      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0876      1.00000
      2      -3.0535      1.00000
      3      -2.0366      1.00000
      4      -2.0203      1.00000
      5      -0.8758      1.00000
      6      -0.4464      1.00000
      7       1.1135      1.00000
      8       1.9785      1.00000
      9       3.9447     -0.00000
     10       4.1077     -0.00000
     11       5.2164     -0.00000
     12       6.2368     -0.00000
     13       6.5014     -0.00000
     14       6.9997     -0.00000
     15       7.8609     -0.00000
     16       9.2491      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6884      1.00000
      2      -2.6436      1.00000
      3      -1.2483      1.00000
      4       0.4952      1.00000
      5       0.5749      1.00000
      6       0.5851      1.00000
      7       1.4252      1.00000
      8       1.6281      1.00000
      9       2.7927      1.00429
     10       2.8900      1.01930
     11       4.3206     -0.00000
     12       4.9605     -0.00000
     13       5.6585     -0.00000
     14       5.9992     -0.00000
     15       7.6650     -0.00000
     16       7.6977     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6884      1.00000
      2      -2.6436      1.00000
      3      -1.2483      1.00000
      4       0.4952      1.00000
      5       0.5749      1.00000
      6       0.5851      1.00000
      7       1.4252      1.00000
      8       1.6281      1.00000
      9       2.7927      1.00429
     10       2.8900      1.01930
     11       4.3206     -0.00000
     12       4.9605     -0.00000
     13       5.6585     -0.00000
     14       5.9992     -0.00000
     15       7.6650     -0.00000
     16       7.6977     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6884      1.00000
      2      -2.6436      1.00000
      3      -1.2483      1.00000
      4       0.4952      1.00000
      5       0.5749      1.00000
      6       0.5851      1.00000
      7       1.4252      1.00000
      8       1.6281      1.00000
      9       2.7927      1.00429
     10       2.8900      1.01930
     11       4.3206     -0.00000
     12       4.9605     -0.00000
     13       5.6585     -0.00000
     14       5.9992     -0.00000
     15       7.6650     -0.00000
     16       7.6977     -0.00000
 Fermi energy:         3.2274043704

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1288      1.00000
      2     -10.1316      1.00000
      3      -8.6876      1.00000
      4      -6.7741      1.00000
      5      -4.1686      1.00000
      6      -1.5717      1.00000
      7       1.9102      1.00000
      8       4.8005     -0.00000
      9       5.3883     -0.00000
     10       7.9345     -0.00000
     11       8.0691     -0.00000
     12      11.9071      0.00000
     13      12.2541      0.00000
     14      15.8404      0.00000
     15      15.8449      0.00000
     16      15.8479      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5188      1.00000
      2      -9.5209      1.00000
      3      -8.0731      1.00000
      4      -6.1549      1.00000
      5      -3.5343      1.00000
      6      -0.9578      1.00000
      7       2.5284      1.00000
      8       5.3263     -0.00000
      9       5.8986     -0.00000
     10       8.3928     -0.00000
     11       8.5264     -0.00000
     12      10.4162      0.00000
     13      11.0406      0.00000
     14      12.2373      0.00000
     15      12.4025      0.00000
     16      12.8719      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5188      1.00000
      2      -9.5209      1.00000
      3      -8.0731      1.00000
      4      -6.1549      1.00000
      5      -3.5343      1.00000
      6      -0.9578      1.00000
      7       2.5284      1.00000
      8       5.3263     -0.00000
      9       5.8986     -0.00000
     10       8.3928     -0.00000
     11       8.5264     -0.00000
     12      10.4162      0.00000
     13      11.0406      0.00000
     14      12.2373      0.00000
     15      12.4025      0.00000
     16      12.8719      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5188      1.00000
      2      -9.5209      1.00000
      3      -8.0731      1.00000
      4      -6.1549      1.00000
      5      -3.5343      1.00000
      6      -0.9578      1.00000
      7       2.5284      1.00000
      8       5.3263     -0.00000
      9       5.8986     -0.00000
     10       8.3928     -0.00000
     11       8.5264     -0.00000
     12      10.4162      0.00000
     13      11.0406      0.00000
     14      12.2373      0.00000
     15      12.4025      0.00000
     16      12.8719      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6879      1.00000
      2      -7.6876      1.00000
      3      -6.2280      1.00000
      4      -4.2997      1.00000
      5      -1.6539      1.00000
      6       0.8441      1.00000
      7       3.7164     -0.00146
      8       4.5713     -0.00000
      9       5.3498     -0.00000
     10       6.4921     -0.00000
     11       7.0890     -0.00000
     12       7.4696     -0.00000
     13       8.2694     -0.00000
     14       9.9030      0.00000
     15      10.1418      0.00000
     16      10.5170      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6879      1.00000
      2      -7.6876      1.00000
      3      -6.2280      1.00000
      4      -4.2997      1.00000
      5      -1.6539      1.00000
      6       0.8441      1.00000
      7       3.7164     -0.00146
      8       4.5713     -0.00000
      9       5.3498     -0.00000
     10       6.4921     -0.00000
     11       7.0890     -0.00000
     12       7.4696     -0.00000
     13       8.2694     -0.00000
     14       9.9030      0.00000
     15      10.1418      0.00000
     16      10.5170      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6879      1.00000
      2      -7.6876      1.00000
      3      -6.2280      1.00000
      4      -4.2997      1.00000
      5      -1.6539      1.00000
      6       0.8441      1.00000
      7       3.7164     -0.00146
      8       4.5713     -0.00000
      9       5.3498     -0.00000
     10       6.4921     -0.00000
     11       7.0890     -0.00000
     12       7.4696     -0.00000
     13       8.2694     -0.00000
     14       9.9030      0.00000
     15      10.1418      0.00000
     16      10.5170      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6263      1.00000
      2      -4.6253      1.00000
      3      -3.1574      1.00000
      4      -1.3573      1.00000
      5      -1.2917      1.00000
      6      -0.3685      1.00000
      7       1.0375      1.00000
      8       1.9118      1.00000
      9       3.2272      0.49968
     10       3.9933     -0.00000
     11       5.7141     -0.00000
     12       7.1548     -0.00000
     13       7.9203     -0.00000
     14       9.5201      0.00000
     15       9.9707      0.00000
     16      10.1197      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6263      1.00000
      2      -4.6253      1.00000
      3      -3.1574      1.00000
      4      -1.3573      1.00000
      5      -1.2917      1.00000
      6      -0.3685      1.00000
      7       1.0375      1.00000
      8       1.9118      1.00000
      9       3.2272      0.49968
     10       3.9933     -0.00000
     11       5.7141     -0.00000
     12       7.1548     -0.00000
     13       7.9203     -0.00000
     14       9.5201      0.00000
     15       9.9707      0.00000
     16      10.1197      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6263      1.00000
      2      -4.6253      1.00000
      3      -3.1574      1.00000
      4      -1.3573      1.00000
      5      -1.2917      1.00000
      6      -0.3685      1.00000
      7       1.0375      1.00000
      8       1.9118      1.00000
      9       3.2272      0.49968
     10       3.9933     -0.00000
     11       5.7141     -0.00000
     12       7.1548     -0.00000
     13       7.9203     -0.00000
     14       9.5201      0.00000
     15       9.9707      0.00000
     16      10.1256      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2986      1.00000
      2      -8.2992      1.00000
      3      -6.8437      1.00000
      4      -4.9180      1.00000
      5      -2.2753      1.00000
      6       0.2556      1.00000
      7       3.6579     -0.00474
      8       6.1688     -0.00000
      9       6.8316     -0.00000
     10       7.6553     -0.00000
     11       7.7613     -0.00000
     12       8.3509     -0.00000
     13       8.5685     -0.00000
     14       9.4604      0.00000
     15       9.6835      0.00000
     16       9.7263      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2986      1.00000
      2      -8.2992      1.00000
      3      -6.8437      1.00000
      4      -4.9180      1.00000
      5      -2.2753      1.00000
      6       0.2556      1.00000
      7       3.6579     -0.00474
      8       6.1688     -0.00000
      9       6.8316     -0.00000
     10       7.6553     -0.00000
     11       7.7613     -0.00000
     12       8.3509     -0.00000
     13       8.5685     -0.00000
     14       9.4604      0.00000
     15       9.6835      0.00000
     16       9.7264      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2986      1.00000
      2      -8.2992      1.00000
      3      -6.8437      1.00000
      4      -4.9180      1.00000
      5      -2.2753      1.00000
      6       0.2556      1.00000
      7       3.6579     -0.00474
      8       6.1688     -0.00000
      9       6.8316     -0.00000
     10       7.6553     -0.00000
     11       7.7613     -0.00000
     12       8.3509     -0.00000
     13       8.5685     -0.00000
     14       9.4604      0.00000
     15       9.6836      0.00000
     16       9.7306      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8541      1.00000
      2      -5.8524      1.00000
      3      -4.3836      1.00000
      4      -2.4585      1.00000
      5       0.1222      1.00000
      6       1.6093      1.00000
      7       2.4564      1.00000
      8       3.1332      0.85498
      9       4.2785     -0.00000
     10       5.4547     -0.00000
     11       5.9364     -0.00000
     12       6.3256     -0.00000
     13       7.0165     -0.00000
     14       8.1096     -0.00000
     15       8.5491     -0.00000
     16       8.9954      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8541      1.00000
      2      -5.8524      1.00000
      3      -4.3836      1.00000
      4      -2.4585      1.00000
      5       0.1222      1.00000
      6       1.6093      1.00000
      7       2.4564      1.00000
      8       3.1332      0.85498
      9       4.2785     -0.00000
     10       5.4547     -0.00000
     11       5.9364     -0.00000
     12       6.3256     -0.00000
     13       7.0165     -0.00000
     14       8.1096     -0.00000
     15       8.5510     -0.00000
     16       8.9954      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8541      1.00000
      2      -5.8524      1.00000
      3      -4.3836      1.00000
      4      -2.4585      1.00000
      5       0.1222      1.00000
      6       1.6093      1.00000
      7       2.4564      1.00000
      8       3.1332      0.85498
      9       4.2785     -0.00000
     10       5.4547     -0.00000
     11       5.9364     -0.00000
     12       6.3256     -0.00000
     13       7.0165     -0.00000
     14       8.1096     -0.00000
     15       8.5502     -0.00000
     16       8.9955      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8541      1.00000
      2      -5.8524      1.00000
      3      -4.3836      1.00000
      4      -2.4585      1.00000
      5       0.1222      1.00000
      6       1.6093      1.00000
      7       2.4564      1.00000
      8       3.1332      0.85498
      9       4.2785     -0.00000
     10       5.4547     -0.00000
     11       5.9364     -0.00000
     12       6.3256     -0.00000
     13       7.0165     -0.00000
     14       8.1096     -0.00000
     15       8.5519     -0.00000
     16       8.9954      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8541      1.00000
      2      -5.8524      1.00000
      3      -4.3836      1.00000
      4      -2.4585      1.00000
      5       0.1222      1.00000
      6       1.6093      1.00000
      7       2.4564      1.00000
      8       3.1332      0.85498
      9       4.2785     -0.00000
     10       5.4547     -0.00000
     11       5.9364     -0.00000
     12       6.3256     -0.00000
     13       7.0165     -0.00000
     14       8.1096     -0.00000
     15       8.5489     -0.00000
     16       8.9953      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8541      1.00000
      2      -5.8524      1.00000
      3      -4.3836      1.00000
      4      -2.4585      1.00000
      5       0.1222      1.00000
      6       1.6093      1.00000
      7       2.4564      1.00000
      8       3.1332      0.85498
      9       4.2785     -0.00000
     10       5.4547     -0.00000
     11       5.9364     -0.00000
     12       6.3256     -0.00000
     13       7.0165     -0.00000
     14       8.1096     -0.00000
     15       8.5490     -0.00000
     16       8.9953      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1948      1.00000
      2      -3.1518      1.00000
      3      -2.1908      1.00000
      4      -2.1904      1.00000
      5      -0.9797      1.00000
      6      -0.5542      1.00000
      7       1.0222      1.00000
      8       1.7598      1.00000
      9       3.8292     -0.00009
     10       4.0020     -0.00000
     11       5.1263     -0.00000
     12       6.1099     -0.00000
     13       6.2989     -0.00000
     14       6.7875     -0.00000
     15       7.7741     -0.00000
     16       9.1489      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1948      1.00000
      2      -3.1518      1.00000
      3      -2.1908      1.00000
      4      -2.1904      1.00000
      5      -0.9797      1.00000
      6      -0.5542      1.00000
      7       1.0222      1.00000
      8       1.7598      1.00000
      9       3.8292     -0.00009
     10       4.0020     -0.00000
     11       5.1263     -0.00000
     12       6.1099     -0.00000
     13       6.2989     -0.00000
     14       6.7875     -0.00000
     15       7.7741     -0.00000
     16       9.1482      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1948      1.00000
      2      -3.1518      1.00000
      3      -2.1908      1.00000
      4      -2.1904      1.00000
      5      -0.9797      1.00000
      6      -0.5542      1.00000
      7       1.0222      1.00000
      8       1.7598      1.00000
      9       3.8292     -0.00009
     10       4.0020     -0.00000
     11       5.1263     -0.00000
     12       6.1099     -0.00000
     13       6.2989     -0.00000
     14       6.7875     -0.00000
     15       7.7741     -0.00000
     16       9.1487      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7882      1.00000
      2      -2.7965      1.00000
      3      -1.3515      1.00000
      4       0.3756      1.00000
      5       0.4760      1.00000
      6       0.4909      1.00000
      7       1.3105      1.00000
      8       1.4845      1.00000
      9       2.7084      1.00073
     10       2.7887      1.00414
     11       4.1482     -0.00000
     12       4.8356     -0.00000
     13       5.4943     -0.00000
     14       5.7917     -0.00000
     15       7.5472     -0.00000
     16       7.5962     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7882      1.00000
      2      -2.7965      1.00000
      3      -1.3515      1.00000
      4       0.3756      1.00000
      5       0.4760      1.00000
      6       0.4909      1.00000
      7       1.3105      1.00000
      8       1.4845      1.00000
      9       2.7084      1.00073
     10       2.7887      1.00414
     11       4.1482     -0.00000
     12       4.8356     -0.00000
     13       5.4943     -0.00000
     14       5.7917     -0.00000
     15       7.5472     -0.00000
     16       7.5962     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7882      1.00000
      2      -2.7965      1.00000
      3      -1.3515      1.00000
      4       0.3756      1.00000
      5       0.4760      1.00000
      6       0.4909      1.00000
      7       1.3105      1.00000
      8       1.4845      1.00000
      9       2.7084      1.00073
     10       2.7887      1.00414
     11       4.1482     -0.00000
     12       4.8356     -0.00000
     13       5.4943     -0.00000
     14       5.7917     -0.00000
     15       7.5472     -0.00000
     16       7.5962     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.763   0.000  -0.003   0.000   0.000  -0.008   0.000
 13.763  23.487   0.000  -0.005   0.000   0.000  -0.013   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  15.756  -0.000   0.000
 -0.008  -0.013  -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  15.756
 pseudopotential strength for first ion, spin component:           2
  8.064  13.765   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.765  23.491   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   5.469  -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  15.760  -0.000   0.000
 -0.009  -0.016  -0.000   5.469  -0.000  -0.000  15.768  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.338 -61.609  -0.000   0.121   0.000   0.000  -0.056  -0.000
-61.609  32.910   0.000  -0.073  -0.000  -0.000   0.031   0.000
 -0.000   0.000   2.134   0.000  -0.000  -0.331  -0.000   0.000
  0.121  -0.073   0.000   1.665   0.000  -0.000  -0.256  -0.000
  0.000  -0.000  -0.000   0.000   2.134   0.000  -0.000  -0.331
  0.000  -0.000  -0.331  -0.000   0.000   0.051   0.000  -0.000
 -0.056   0.031  -0.000  -0.256  -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
 -2.108   1.114   0.000   0.367   0.000  -0.000  -0.052  -0.000
  1.114  -0.588  -0.000  -0.195  -0.000   0.000   0.028   0.000
  0.000  -0.000  -0.020  -0.000  -0.000   0.003   0.000   0.000
  0.367  -0.195  -0.000  -0.037  -0.000   0.000   0.005   0.000
  0.000  -0.000  -0.000  -0.000  -0.020   0.000   0.000   0.003
 -0.000   0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000
 -0.052   0.028   0.000   0.005   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      0.0018
    FORHF :  cpu time     44.9064: real time     45.2614
    FORNL :  cpu time      0.3950: real time      0.4009
    FORCOR:  cpu time      1.9529: 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
 -----------------------------------------------------------------------------------------------
   0.259E-06 -.165E-05 0.188E+03   0.437E-13 0.277E-13 -.187E+03   -.328E-06 0.181E-05 -.155E+01
   -.236E-07 -.866E-06 0.956E+02   0.110E-13 0.829E-14 -.959E+02   -.232E-07 0.497E-06 0.141E+00
   -.125E-05 0.144E-06 0.518E+00   -.163E-12 -.998E-13 -.564E+00   0.161E-05 -.138E-06 0.469E-01
   -.316E-05 0.309E-05 -.942E+02   0.153E-12 0.987E-13 0.947E+02   0.306E-05 -.230E-05 -.470E+00
   -.874E-06 0.285E-06 -.190E+03   -.538E-13 -.318E-13 0.188E+03   0.959E-06 -.319E-07 0.189E+01
 -----------------------------------------------------------------------------------------------
   -.527E-05 0.101E-05 -.438E-01   -.971E-14 0.313E-14 0.000E+00   0.528E-05 -.158E-06 0.552E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000000      0.145805
      0.00000      0.00000      2.33311         0.000000     -0.000000     -0.176903
      1.42873      0.82488      4.59529        -0.000001     -0.000001     -0.002673
      2.85746      1.64976      6.86208         0.000001      0.000001      0.017603
      0.00000      0.00000      9.13965         0.000000      0.000000      0.016168
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.013815


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93635266 eV

  energy  without entropy=      -13.93536501  energy(sigma->0) =      -13.93602344
 
 d Force =-0.3770959E-04[-0.476E-04,-0.278E-04]  d Energy =-0.3669450E-04-0.102E-05
 d Force =-0.4520263E+00[-0.452E+00,-0.452E+00]  d Ewald  =-0.4520263E+00 0.520E-09


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


    POTLOK:  cpu time      1.9598: real time      1.9719


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.279E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.4108
 eigenvalue spectrum of G is  0.1115  6.5605  6.5605


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


    WAVPRE:  cpu time      0.0060: real time      0.0564
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0309: real time      0.0310
    POTLOK:  cpu time      1.9630: real time      1.9752
    EDDIAG:  cpu time     66.5211: real time     67.1037
    CHARGE:  cpu time      0.1280: real time      0.1294
 writing wavefunctions
     LOOP+:  cpu time    591.5335: real time    597.2401


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


    POTLOK:  cpu time      0.7228: real time      0.7294
    SETDIJ:  cpu time      1.2452: real time      1.2506
    TRIAL :  cpu time     65.8862: real time     66.4899
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1292: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     67.9891: real time     68.6068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3778354E-03  (-0.2862023E-03)
 number of electron      15.0000000 magnetization      -0.2754759
 augmentation part        0.0011697 magnetization       0.0000761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       453.91714734
  -Hartree energ DENC   =      -751.94196611
  -exchange      EXHF   =        33.64702970
  -V(xc)+E(xc)   XCENC  =       -83.44228498
  PAW double counting   =    100698.60103311  -100597.65990654
  entropy T*S    EENTRO =        -0.00096856
  eigenvalues    EBANDS =       -35.63743005
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93597186 eV

  energy without entropy =      -13.93500330  energy(sigma->0) =      -13.93564900
  exchange ACFDT corr.  =        -0.00477309  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7283
    SETDIJ:  cpu time      1.2453: real time      1.2510
    TRIAL :  cpu time     65.9132: real time     66.5182
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1309
    --------------------------------------------
      LOOP:  cpu time     68.0121: real time     68.6304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1953967E-03  (-0.1793197E-03)
 number of electron      15.0000000 magnetization      -0.2754745
 augmentation part        0.0011684 magnetization       0.0000731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       453.91714734
  -Hartree energ DENC   =      -751.66893733
  -exchange      EXHF   =        33.64562595
  -V(xc)+E(xc)   XCENC  =       -83.44276853
  PAW double counting   =    100692.66936851  -100591.72821050
  entropy T*S    EENTRO =        -0.00096341
  eigenvalues    EBANDS =       -35.90880839
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93616725 eV

  energy without entropy =      -13.93520384  energy(sigma->0) =      -13.93584612
  exchange ACFDT corr.  =        -0.00476360  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7282
    SETDIJ:  cpu time      1.2460: real time      1.2514
    TRIAL :  cpu time     65.9639: real time     66.5705
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1292: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     68.0631: real time     68.6831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307777E-03  (-0.1154926E-03)
 number of electron      15.0000000 magnetization      -0.2754700
 augmentation part        0.0011653 magnetization       0.0000707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       453.91714734
  -Hartree energ DENC   =      -751.51349901
  -exchange      EXHF   =        33.64445825
  -V(xc)+E(xc)   XCENC  =       -83.44315819
  PAW double counting   =    100687.85757706  -100586.91637650
  entropy T*S    EENTRO =        -0.00096107
  eigenvalues    EBANDS =       -36.06286781
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93629803 eV

  energy without entropy =      -13.93533697  energy(sigma->0) =      -13.93597768
  exchange ACFDT corr.  =        -0.00475950  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7278
    SETDIJ:  cpu time      1.2465: real time      1.2519
    TRIAL :  cpu time     65.7898: real time     66.3950
    CORREC:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.1289: real time      0.1303
    --------------------------------------------
      LOOP:  cpu time     67.8890: real time     68.5072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7987737E-04  (-0.5336128E-04)
 number of electron      15.0000000 magnetization      -0.2754623
 augmentation part        0.0011613 magnetization       0.0000689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       453.91714734
  -Hartree energ DENC   =      -751.55856079
  -exchange      EXHF   =        33.64412074
  -V(xc)+E(xc)   XCENC  =       -83.44325224
  PAW double counting   =    100686.73880849  -100585.79762329
  entropy T*S    EENTRO =        -0.00095704
  eigenvalues    EBANDS =       -36.01744134
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93637791 eV

  energy without entropy =      -13.93542087  energy(sigma->0) =      -13.93605889
  exchange ACFDT corr.  =        -0.00475948  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7286
    SETDIJ:  cpu time      1.2471: real time      1.2526
    TRIAL :  cpu time     65.8937: real time     66.4947
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1293: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time     67.9943: real time     68.6087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3382664E-04  (-0.1884966E-04)
 number of electron      15.0000000 magnetization      -0.2754624
 augmentation part        0.0011585 magnetization       0.0000672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       453.91714734
  -Hartree energ DENC   =      -751.64842881
  -exchange      EXHF   =        33.64425607
  -V(xc)+E(xc)   XCENC  =       -83.44319200
  PAW double counting   =    100687.94554362  -100587.00442305
  entropy T*S    EENTRO =        -0.00095366
  eigenvalues    EBANDS =       -35.92774210
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93641174 eV

  energy without entropy =      -13.93545808  energy(sigma->0) =      -13.93609385
  exchange ACFDT corr.  =        -0.00475774  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7283
    SETDIJ:  cpu time      1.2387: real time      1.2441
    TRIAL :  cpu time     65.8989: real time     66.5045
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     67.9914: real time     68.6098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1219039E-04  (-0.1250197E-04)
 number of electron      15.0000000 magnetization      -0.2754690
 augmentation part        0.0011575 magnetization       0.0000659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       453.91714734
  -Hartree energ DENC   =      -751.66822812
  -exchange      EXHF   =        33.64439070
  -V(xc)+E(xc)   XCENC  =       -83.44314371
  PAW double counting   =    100690.14981111  -100589.20870647
  entropy T*S    EENTRO =        -0.00095219
  eigenvalues    EBANDS =       -35.90812536
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93642393 eV

  energy without entropy =      -13.93547174  energy(sigma->0) =      -13.93610653
  exchange ACFDT corr.  =        -0.00475469  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7285
    SETDIJ:  cpu time      1.2421: real time      1.2476
    TRIAL :  cpu time     66.0326: real time     66.6350
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     66.2733: real time     66.8538
    CHARGE:  cpu time      0.1286: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time    134.4013: real time    135.5972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8237519E-05  (-0.5030573E-05)
 number of electron      15.0000000 magnetization      -0.2754724
 augmentation part        0.0011582 magnetization       0.0000649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       453.91714734
  -Hartree energ DENC   =      -751.63731327
  -exchange      EXHF   =        33.64442711
  -V(xc)+E(xc)   XCENC  =       -83.44313922
  PAW double counting   =    100693.01364833  -100592.07257527
  entropy T*S    EENTRO =        -0.00095087
  eigenvalues    EBANDS =       -35.93904640
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93643216 eV

  energy without entropy =      -13.93548130  energy(sigma->0) =      -13.93611521
  exchange ACFDT corr.  =        -0.00475220  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0591


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8008       2 -69.7056       3 -69.8049       4 -69.7081       5 -69.7856
 
 
 
 E-fermi :   3.2300     XC(G=0):  -5.0824     alpha+bet : -8.9779

 Fermi energy:         3.2300107013

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0277      1.00000
      2      -9.9958      1.00000
      3      -8.5874      1.00000
      4      -6.6440      1.00000
      5      -4.0651      1.00000
      6      -1.3828      1.00000
      7       1.9942      1.00000
      8       4.8653     -0.00000
      9       5.4088     -0.00000
     10       7.9726     -0.00000
     11       8.1162     -0.00000
     12      11.9574      0.00000
     13      12.2930      0.00000
     14      15.9017      0.00000
     15      15.9092      0.00000
     16      15.9212      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4167      1.00000
      2      -9.3827      1.00000
      3      -7.9711      1.00000
      4      -6.0210      1.00000
      5      -3.4271      1.00000
      6      -0.7602      1.00000
      7       2.6156      1.00006
      8       5.3946     -0.00000
      9       5.9190     -0.00000
     10       8.4347     -0.00000
     11       8.5692     -0.00000
     12      10.5003      0.00000
     13      11.1607      0.00000
     14      12.3111      0.00000
     15      12.4607      0.00000
     16      12.9225      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4167      1.00000
      2      -9.3827      1.00000
      3      -7.9711      1.00000
      4      -6.0210      1.00000
      5      -3.4271      1.00000
      6      -0.7602      1.00000
      7       2.6156      1.00006
      8       5.3946     -0.00000
      9       5.9190     -0.00000
     10       8.4347     -0.00000
     11       8.5692     -0.00000
     12      10.5003      0.00000
     13      11.1607      0.00000
     14      12.3111      0.00000
     15      12.4607      0.00000
     16      12.9225      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4167      1.00000
      2      -9.3827      1.00000
      3      -7.9711      1.00000
      4      -6.0210      1.00000
      5      -3.4271      1.00000
      6      -0.7602      1.00000
      7       2.6156      1.00006
      8       5.3946     -0.00000
      9       5.9190     -0.00000
     10       8.4347     -0.00000
     11       8.5692     -0.00000
     12      10.5003      0.00000
     13      11.1607      0.00000
     14      12.3111      0.00000
     15      12.4607      0.00000
     16      12.9225      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5827      1.00000
      2      -7.5415      1.00000
      3      -6.1212      1.00000
      4      -4.1561      1.00000
      5      -1.5435      1.00000
      6       1.0424      1.00000
      7       3.8025     -0.00019
      8       4.7325     -0.00000
      9       5.5056     -0.00000
     10       6.5886     -0.00000
     11       7.1703     -0.00000
     12       7.5020     -0.00000
     13       8.3988     -0.00000
     14       9.9443      0.00000
     15      10.2137      0.00000
     16      10.5785      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5827      1.00000
      2      -7.5415      1.00000
      3      -6.1212      1.00000
      4      -4.1561      1.00000
      5      -1.5435      1.00000
      6       1.0424      1.00000
      7       3.8025     -0.00019
      8       4.7325     -0.00000
      9       5.5056     -0.00000
     10       6.5886     -0.00000
     11       7.1703     -0.00000
     12       7.5020     -0.00000
     13       8.3988     -0.00000
     14       9.9443      0.00000
     15      10.2137      0.00000
     16      10.5785      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5827      1.00000
      2      -7.5415      1.00000
      3      -6.1212      1.00000
      4      -4.1561      1.00000
      5      -1.5435      1.00000
      6       1.0424      1.00000
      7       3.8025     -0.00019
      8       4.7325     -0.00000
      9       5.5056     -0.00000
     10       6.5886     -0.00000
     11       7.1703     -0.00000
     12       7.5020     -0.00000
     13       8.3988     -0.00000
     14       9.9443      0.00000
     15      10.2137      0.00000
     16      10.5785      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5151      1.00000
      2      -4.4636      1.00000
      3      -3.0449      1.00000
      4      -1.2384      1.00000
      5      -1.1513      1.00000
      6      -0.2111      1.00000
      7       1.1242      1.00000
      8       2.0997      1.00000
      9       3.4075     -0.00952
     10       4.2116     -0.00000
     11       5.8273     -0.00000
     12       7.2455     -0.00000
     13       8.0761     -0.00000
     14       9.5854      0.00000
     15       9.9963      0.00000
     16      10.5440      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5151      1.00000
      2      -4.4636      1.00000
      3      -3.0449      1.00000
      4      -1.2384      1.00000
      5      -1.1513      1.00000
      6      -0.2111      1.00000
      7       1.1242      1.00000
      8       2.0997      1.00000
      9       3.4075     -0.00952
     10       4.2116     -0.00000
     11       5.8273     -0.00000
     12       7.2455     -0.00000
     13       8.0761     -0.00000
     14       9.5854      0.00000
     15       9.9963      0.00000
     16      10.3824      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5151      1.00000
      2      -4.4636      1.00000
      3      -3.0449      1.00000
      4      -1.2384      1.00000
      5      -1.1513      1.00000
      6      -0.2111      1.00000
      7       1.1242      1.00000
      8       2.0997      1.00000
      9       3.4076     -0.00952
     10       4.2116     -0.00000
     11       5.8273     -0.00000
     12       7.2455     -0.00000
     13       8.0761     -0.00000
     14       9.5854      0.00000
     15       9.9963      0.00000
     16      10.2625      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1946      1.00000
      2      -8.1562      1.00000
      3      -6.7386      1.00000
      4      -4.7776      1.00000
      5      -2.1638      1.00000
      6       0.4631      1.00000
      7       3.7499     -0.00072
      8       6.2555     -0.00000
      9       6.8495     -0.00000
     10       7.7384     -0.00000
     11       7.8405     -0.00000
     12       8.5040     -0.00000
     13       8.7140      0.00000
     14       9.5277      0.00000
     15       9.7516      0.00000
     16       9.7933      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1946      1.00000
      2      -8.1562      1.00000
      3      -6.7386      1.00000
      4      -4.7776      1.00000
      5      -2.1638      1.00000
      6       0.4631      1.00000
      7       3.7499     -0.00072
      8       6.2555     -0.00000
      9       6.8495     -0.00000
     10       7.7384     -0.00000
     11       7.8405     -0.00000
     12       8.5040     -0.00000
     13       8.7140      0.00000
     14       9.5277      0.00000
     15       9.7516      0.00000
     16       9.7906      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1946      1.00000
      2      -8.1562      1.00000
      3      -6.7386      1.00000
      4      -4.7776      1.00000
      5      -2.1638      1.00000
      6       0.4631      1.00000
      7       3.7499     -0.00072
      8       6.2555     -0.00000
      9       6.8495     -0.00000
     10       7.7384     -0.00000
     11       7.8405     -0.00000
     12       8.5040     -0.00000
     13       8.7140      0.00000
     14       9.5277      0.00000
     15       9.7516      0.00000
     16       9.7933      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7464      1.00000
      2      -5.6996      1.00000
      3      -4.2751      1.00000
      4      -2.3128      1.00000
      5       0.2207      1.00000
      6       1.7032      1.00000
      7       2.5794      1.00002
      8       3.4343     -0.02738
      9       4.3939     -0.00000
     10       5.5452     -0.00000
     11       6.0836     -0.00000
     12       6.4583     -0.00000
     13       7.1363     -0.00000
     14       8.1867     -0.00000
     15       8.6546     -0.00000
     16       9.0243      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7464      1.00000
      2      -5.6996      1.00000
      3      -4.2751      1.00000
      4      -2.3128      1.00000
      5       0.2207      1.00000
      6       1.7032      1.00000
      7       2.5794      1.00002
      8       3.4343     -0.02738
      9       4.3939     -0.00000
     10       5.5452     -0.00000
     11       6.0836     -0.00000
     12       6.4583     -0.00000
     13       7.1363     -0.00000
     14       8.1867     -0.00000
     15       8.6550     -0.00000
     16       9.0243      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7464      1.00000
      2      -5.6996      1.00000
      3      -4.2751      1.00000
      4      -2.3128      1.00000
      5       0.2207      1.00000
      6       1.7032      1.00000
      7       2.5794      1.00002
      8       3.4343     -0.02738
      9       4.3939     -0.00000
     10       5.5452     -0.00000
     11       6.0836     -0.00000
     12       6.4583     -0.00000
     13       7.1363     -0.00000
     14       8.1867     -0.00000
     15       8.6564     -0.00000
     16       9.0244      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7464      1.00000
      2      -5.6996      1.00000
      3      -4.2751      1.00000
      4      -2.3128      1.00000
      5       0.2207      1.00000
      6       1.7032      1.00000
      7       2.5794      1.00002
      8       3.4343     -0.02738
      9       4.3939     -0.00000
     10       5.5452     -0.00000
     11       6.0836     -0.00000
     12       6.4583     -0.00000
     13       7.1363     -0.00000
     14       8.1867     -0.00000
     15       8.6547     -0.00000
     16       9.0243      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7464      1.00000
      2      -5.6996      1.00000
      3      -4.2751      1.00000
      4      -2.3128      1.00000
      5       0.2207      1.00000
      6       1.7032      1.00000
      7       2.5794      1.00002
      8       3.4343     -0.02738
      9       4.3939     -0.00000
     10       5.5452     -0.00000
     11       6.0836     -0.00000
     12       6.4583     -0.00000
     13       7.1363     -0.00000
     14       8.1867     -0.00000
     15       8.6546     -0.00000
     16       9.0244      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7464      1.00000
      2      -5.6996      1.00000
      3      -4.2751      1.00000
      4      -2.3128      1.00000
      5       0.2207      1.00000
      6       1.7032      1.00000
      7       2.5794      1.00002
      8       3.4343     -0.02738
      9       4.3939     -0.00000
     10       5.5452     -0.00000
     11       6.0836     -0.00000
     12       6.4583     -0.00000
     13       7.1363     -0.00000
     14       8.1867     -0.00000
     15       8.6549     -0.00000
     16       9.0243      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0794      1.00000
      2      -3.0449      1.00000
      3      -2.0338      1.00000
      4      -2.0161      1.00000
      5      -0.8726      1.00000
      6      -0.4441      1.00000
      7       1.1162      1.00000
      8       1.9809      1.00000
      9       3.9436     -0.00000
     10       4.1075     -0.00000
     11       5.2223     -0.00000
     12       6.2380     -0.00000
     13       6.5020     -0.00000
     14       7.0004     -0.00000
     15       7.8632     -0.00000
     16       9.2453      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0794      1.00000
      2      -3.0449      1.00000
      3      -2.0338      1.00000
      4      -2.0161      1.00000
      5      -0.8726      1.00000
      6      -0.4441      1.00000
      7       1.1162      1.00000
      8       1.9809      1.00000
      9       3.9436     -0.00000
     10       4.1075     -0.00000
     11       5.2223     -0.00000
     12       6.2380     -0.00000
     13       6.5020     -0.00000
     14       7.0004     -0.00000
     15       7.8632     -0.00000
     16       9.2453      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0794      1.00000
      2      -3.0449      1.00000
      3      -2.0338      1.00000
      4      -2.0161      1.00000
      5      -0.8726      1.00000
      6      -0.4441      1.00000
      7       1.1162      1.00000
      8       1.9809      1.00000
      9       3.9436     -0.00000
     10       4.1075     -0.00000
     11       5.2223     -0.00000
     12       6.2380     -0.00000
     13       6.5020     -0.00000
     14       7.0004     -0.00000
     15       7.8632     -0.00000
     16       9.2453      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6801      1.00000
      2      -2.6402      1.00000
      3      -1.2456      1.00000
      4       0.4993      1.00000
      5       0.5814      1.00000
      6       0.5947      1.00000
      7       1.4278      1.00000
      8       1.6319      1.00000
      9       2.7927      1.00420
     10       2.8934      1.01938
     11       4.3201     -0.00000
     12       4.9629     -0.00000
     13       5.6610     -0.00000
     14       5.9991     -0.00000
     15       7.6634     -0.00000
     16       7.6957     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6801      1.00000
      2      -2.6402      1.00000
      3      -1.2456      1.00000
      4       0.4993      1.00000
      5       0.5814      1.00000
      6       0.5947      1.00000
      7       1.4278      1.00000
      8       1.6319      1.00000
      9       2.7927      1.00420
     10       2.8934      1.01938
     11       4.3201     -0.00000
     12       4.9629     -0.00000
     13       5.6610     -0.00000
     14       5.9991     -0.00000
     15       7.6634     -0.00000
     16       7.6957     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6801      1.00000
      2      -2.6402      1.00000
      3      -1.2456      1.00000
      4       0.4993      1.00000
      5       0.5814      1.00000
      6       0.5947      1.00000
      7       1.4278      1.00000
      8       1.6319      1.00000
      9       2.7927      1.00420
     10       2.8934      1.01938
     11       4.3201     -0.00000
     12       4.9629     -0.00000
     13       5.6610     -0.00000
     14       5.9991     -0.00000
     15       7.6634     -0.00000
     16       7.6957     -0.00000
 Fermi energy:         3.2300107013

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1207      1.00000
      2     -10.1284      1.00000
      3      -8.6849      1.00000
      4      -6.7714      1.00000
      5      -4.1702      1.00000
      6      -1.5712      1.00000
      7       1.9068      1.00000
      8       4.7976     -0.00000
      9       5.3841     -0.00000
     10       7.9329     -0.00000
     11       8.0657     -0.00000
     12      11.9049      0.00000
     13      12.2525      0.00000
     14      15.8486      0.00000
     15      15.8521      0.00000
     16      15.8542      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5107      1.00000
      2      -9.5177      1.00000
      3      -8.0705      1.00000
      4      -6.1522      1.00000
      5      -3.5359      1.00000
      6      -0.9573      1.00000
      7       2.5250      1.00000
      8       5.3234     -0.00000
      9       5.8944     -0.00000
     10       8.3916     -0.00000
     11       8.5234     -0.00000
     12      10.4231      0.00000
     13      11.0434      0.00000
     14      12.2393      0.00000
     15      12.4005      0.00000
     16      12.8710      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5107      1.00000
      2      -9.5177      1.00000
      3      -8.0705      1.00000
      4      -6.1522      1.00000
      5      -3.5359      1.00000
      6      -0.9573      1.00000
      7       2.5250      1.00000
      8       5.3234     -0.00000
      9       5.8944     -0.00000
     10       8.3916     -0.00000
     11       8.5234     -0.00000
     12      10.4231      0.00000
     13      11.0434      0.00000
     14      12.2393      0.00000
     15      12.4005      0.00000
     16      12.8710      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.5107      1.00000
      2      -9.5177      1.00000
      3      -8.0705      1.00000
      4      -6.1522      1.00000
      5      -3.5359      1.00000
      6      -0.9573      1.00000
      7       2.5250      1.00000
      8       5.3234     -0.00000
      9       5.8944     -0.00000
     10       8.3916     -0.00000
     11       8.5234     -0.00000
     12      10.4231      0.00000
     13      11.0434      0.00000
     14      12.2393      0.00000
     15      12.4005      0.00000
     16      12.8710      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6798      1.00000
      2      -7.6844      1.00000
      3      -6.2253      1.00000
      4      -4.2969      1.00000
      5      -1.6555      1.00000
      6       0.8448      1.00000
      7       3.7200     -0.00143
      8       4.5730     -0.00000
      9       5.3513     -0.00000
     10       6.4947     -0.00000
     11       7.0869     -0.00000
     12       7.4655     -0.00000
     13       8.2720     -0.00000
     14       9.9012      0.00000
     15      10.1390      0.00000
     16      10.5160      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6798      1.00000
      2      -7.6844      1.00000
      3      -6.2253      1.00000
      4      -4.2969      1.00000
      5      -1.6555      1.00000
      6       0.8448      1.00000
      7       3.7200     -0.00143
      8       4.5730     -0.00000
      9       5.3513     -0.00000
     10       6.4947     -0.00000
     11       7.0869     -0.00000
     12       7.4655     -0.00000
     13       8.2720     -0.00000
     14       9.9012      0.00000
     15      10.1390      0.00000
     16      10.5160      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6798      1.00000
      2      -7.6844      1.00000
      3      -6.2253      1.00000
      4      -4.2969      1.00000
      5      -1.6555      1.00000
      6       0.8448      1.00000
      7       3.7200     -0.00143
      8       4.5730     -0.00000
      9       5.3513     -0.00000
     10       6.4947     -0.00000
     11       7.0869     -0.00000
     12       7.4655     -0.00000
     13       8.2720     -0.00000
     14       9.9012      0.00000
     15      10.1390      0.00000
     16      10.5160      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6181      1.00000
      2      -4.6221      1.00000
      3      -3.1547      1.00000
      4      -1.3514      1.00000
      5      -1.2861      1.00000
      6      -0.3657      1.00000
      7       1.0389      1.00000
      8       1.9113      1.00000
      9       3.2301      0.49854
     10       3.9937     -0.00000
     11       5.7127     -0.00000
     12       7.1517     -0.00000
     13       7.9203     -0.00000
     14       9.5180      0.00000
     15       9.9667      0.00000
     16      10.1275      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6181      1.00000
      2      -4.6221      1.00000
      3      -3.1547      1.00000
      4      -1.3514      1.00000
      5      -1.2861      1.00000
      6      -0.3657      1.00000
      7       1.0389      1.00000
      8       1.9113      1.00000
      9       3.2301      0.49854
     10       3.9937     -0.00000
     11       5.7127     -0.00000
     12       7.1517     -0.00000
     13       7.9203     -0.00000
     14       9.5180      0.00000
     15       9.9667      0.00000
     16      10.1275      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.6181      1.00000
      2      -4.6221      1.00000
      3      -3.1547      1.00000
      4      -1.3514      1.00000
      5      -1.2861      1.00000
      6      -0.3657      1.00000
      7       1.0389      1.00000
      8       1.9113      1.00000
      9       3.2301      0.49854
     10       3.9937     -0.00000
     11       5.7127     -0.00000
     12       7.1517     -0.00000
     13       7.9203     -0.00000
     14       9.5180      0.00000
     15       9.9667      0.00000
     16      10.1322      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2905      1.00000
      2      -8.2960      1.00000
      3      -6.8410      1.00000
      4      -4.9152      1.00000
      5      -2.2770      1.00000
      6       0.2561      1.00000
      7       3.6551     -0.00517
      8       6.1677     -0.00000
      9       6.8290     -0.00000
     10       7.6600     -0.00000
     11       7.7676     -0.00000
     12       8.3545     -0.00000
     13       8.5700     -0.00000
     14       9.4630      0.00000
     15       9.6825      0.00000
     16       9.7241      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2905      1.00000
      2      -8.2960      1.00000
      3      -6.8410      1.00000
      4      -4.9152      1.00000
      5      -2.2770      1.00000
      6       0.2561      1.00000
      7       3.6551     -0.00517
      8       6.1677     -0.00000
      9       6.8290     -0.00000
     10       7.6600     -0.00000
     11       7.7676     -0.00000
     12       8.3545     -0.00000
     13       8.5700     -0.00000
     14       9.4630      0.00000
     15       9.6825      0.00000
     16       9.7242      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2905      1.00000
      2      -8.2960      1.00000
      3      -6.8410      1.00000
      4      -4.9152      1.00000
      5      -2.2770      1.00000
      6       0.2561      1.00000
      7       3.6551     -0.00517
      8       6.1677     -0.00000
      9       6.8290     -0.00000
     10       7.6600     -0.00000
     11       7.7676     -0.00000
     12       8.3545     -0.00000
     13       8.5700     -0.00000
     14       9.4630      0.00000
     15       9.6825      0.00000
     16       9.7278      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8459      1.00000
      2      -5.8492      1.00000
      3      -4.3809      1.00000
      4      -2.4556      1.00000
      5       0.1212      1.00000
      6       1.6164      1.00000
      7       2.4587      1.00000
      8       3.1347      0.85572
      9       4.2812     -0.00000
     10       5.4589     -0.00000
     11       5.9404     -0.00000
     12       6.3259     -0.00000
     13       7.0173     -0.00000
     14       8.1110     -0.00000
     15       8.5472     -0.00000
     16       8.9912      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8459      1.00000
      2      -5.8492      1.00000
      3      -4.3809      1.00000
      4      -2.4556      1.00000
      5       0.1212      1.00000
      6       1.6164      1.00000
      7       2.4587      1.00000
      8       3.1347      0.85573
      9       4.2812     -0.00000
     10       5.4589     -0.00000
     11       5.9404     -0.00000
     12       6.3259     -0.00000
     13       7.0173     -0.00000
     14       8.1110     -0.00000
     15       8.5487     -0.00000
     16       8.9912      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8459      1.00000
      2      -5.8492      1.00000
      3      -4.3809      1.00000
      4      -2.4556      1.00000
      5       0.1212      1.00000
      6       1.6164      1.00000
      7       2.4587      1.00000
      8       3.1347      0.85572
      9       4.2812     -0.00000
     10       5.4589     -0.00000
     11       5.9404     -0.00000
     12       6.3259     -0.00000
     13       7.0173     -0.00000
     14       8.1110     -0.00000
     15       8.5481     -0.00000
     16       8.9912      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8459      1.00000
      2      -5.8492      1.00000
      3      -4.3809      1.00000
      4      -2.4556      1.00000
      5       0.1212      1.00000
      6       1.6164      1.00000
      7       2.4587      1.00000
      8       3.1347      0.85572
      9       4.2812     -0.00000
     10       5.4589     -0.00000
     11       5.9404     -0.00000
     12       6.3259     -0.00000
     13       7.0173     -0.00000
     14       8.1110     -0.00000
     15       8.5494     -0.00000
     16       8.9912      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8459      1.00000
      2      -5.8492      1.00000
      3      -4.3809      1.00000
      4      -2.4556      1.00000
      5       0.1212      1.00000
      6       1.6164      1.00000
      7       2.4587      1.00000
      8       3.1347      0.85572
      9       4.2812     -0.00000
     10       5.4589     -0.00000
     11       5.9404     -0.00000
     12       6.3259     -0.00000
     13       7.0173     -0.00000
     14       8.1110     -0.00000
     15       8.5471     -0.00000
     16       8.9911      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8459      1.00000
      2      -5.8492      1.00000
      3      -4.3809      1.00000
      4      -2.4556      1.00000
      5       0.1212      1.00000
      6       1.6164      1.00000
      7       2.4587      1.00000
      8       3.1347      0.85572
      9       4.2812     -0.00000
     10       5.4589     -0.00000
     11       5.9404     -0.00000
     12       6.3259     -0.00000
     13       7.0173     -0.00000
     14       8.1110     -0.00000
     15       8.5472     -0.00000
     16       8.9911      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1867      1.00000
      2      -3.1436      1.00000
      3      -2.1880      1.00000
      4      -2.1867      1.00000
      5      -0.9764      1.00000
      6      -0.5517      1.00000
      7       1.0249      1.00000
      8       1.7623      1.00000
      9       3.8280     -0.00010
     10       4.0018     -0.00000
     11       5.1322     -0.00000
     12       6.1112     -0.00000
     13       6.2998     -0.00000
     14       6.7883     -0.00000
     15       7.7766     -0.00000
     16       9.1450      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1867      1.00000
      2      -3.1436      1.00000
      3      -2.1880      1.00000
      4      -2.1867      1.00000
      5      -0.9764      1.00000
      6      -0.5517      1.00000
      7       1.0249      1.00000
      8       1.7623      1.00000
      9       3.8280     -0.00010
     10       4.0018     -0.00000
     11       5.1322     -0.00000
     12       6.1112     -0.00000
     13       6.2998     -0.00000
     14       6.7883     -0.00000
     15       7.7766     -0.00000
     16       9.1444      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1867      1.00000
      2      -3.1436      1.00000
      3      -2.1880      1.00000
      4      -2.1867      1.00000
      5      -0.9764      1.00000
      6      -0.5517      1.00000
      7       1.0249      1.00000
      8       1.7623      1.00000
      9       3.8280     -0.00010
     10       4.0018     -0.00000
     11       5.1322     -0.00000
     12       6.1112     -0.00000
     13       6.2998     -0.00000
     14       6.7883     -0.00000
     15       7.7766     -0.00000
     16       9.1449      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7800      1.00000
      2      -2.7933      1.00000
      3      -1.3487      1.00000
      4       0.3790      1.00000
      5       0.4834      1.00000
      6       0.5000      1.00000
      7       1.3129      1.00000
      8       1.4881      1.00000
      9       2.7083      1.00071
     10       2.7922      1.00418
     11       4.1478     -0.00000
     12       4.8380     -0.00000
     13       5.4968     -0.00000
     14       5.7919     -0.00000
     15       7.5456     -0.00000
     16       7.5943     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7800      1.00000
      2      -2.7933      1.00000
      3      -1.3487      1.00000
      4       0.3790      1.00000
      5       0.4834      1.00000
      6       0.5000      1.00000
      7       1.3129      1.00000
      8       1.4881      1.00000
      9       2.7083      1.00071
     10       2.7922      1.00418
     11       4.1478     -0.00000
     12       4.8380     -0.00000
     13       5.4968     -0.00000
     14       5.7919     -0.00000
     15       7.5456     -0.00000
     16       7.5943     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7800      1.00000
      2      -2.7933      1.00000
      3      -1.3487      1.00000
      4       0.3790      1.00000
      5       0.4834      1.00000
      6       0.5000      1.00000
      7       1.3129      1.00000
      8       1.4881      1.00000
      9       2.7083      1.00071
     10       2.7922      1.00418
     11       4.1478     -0.00000
     12       4.8380     -0.00000
     13       5.4968     -0.00000
     14       5.7919     -0.00000
     15       7.5456     -0.00000
     16       7.5943     -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   5.465  -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
  8.064  13.765  -0.000  -0.003   0.000  -0.000  -0.009   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   5.469  -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  15.760  -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   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.342 -61.611  -0.000   0.120   0.000   0.000  -0.056  -0.000
-61.611  32.911   0.000  -0.072  -0.000  -0.000   0.031   0.000
 -0.000   0.000   2.135   0.000  -0.000  -0.331  -0.000   0.000
  0.120  -0.072   0.000   1.664  -0.000   0.000  -0.256   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
 -0.056   0.031  -0.000  -0.256   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
 -2.112   1.116  -0.000   0.367  -0.000   0.000  -0.052   0.000
  1.116  -0.589   0.000  -0.194   0.000  -0.000   0.028  -0.000
 -0.000   0.000  -0.021   0.000  -0.000   0.003  -0.000   0.000
  0.367  -0.194   0.000  -0.037   0.000  -0.000   0.005  -0.000
 -0.000   0.000  -0.000   0.000  -0.021   0.000   0.000   0.003
  0.000  -0.000   0.003  -0.000   0.000  -0.000   0.000  -0.000
 -0.052   0.028  -0.000   0.005   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      0.0018
    FORHF :  cpu time     44.8362: real time     45.1881
    FORNL :  cpu time      0.3973: real time      0.4030
    FORCOR:  cpu time      1.9533: 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
 -----------------------------------------------------------------------------------------------
   -.866E-06 0.847E-06 0.188E+03   0.437E-13 0.275E-13 -.186E+03   0.760E-06 -.110E-05 -.155E+01
   -.137E-05 0.358E-05 0.955E+02   0.638E-14 0.626E-14 -.958E+02   0.127E-05 -.348E-05 0.153E+00
   0.464E-05 -.104E-04 0.511E+00   -.162E-12 -.938E-13 -.556E+00   -.537E-05 0.109E-04 0.443E-01
   0.382E-05 -.821E-05 -.941E+02   0.154E-12 0.950E-13 0.946E+02   -.451E-05 0.965E-05 -.483E+00
   0.402E-05 -.121E-05 -.190E+03   -.520E-13 -.317E-13 0.188E+03   -.376E-05 0.835E-06 0.188E+01
 -----------------------------------------------------------------------------------------------
   0.116E-04 -.158E-04 -.454E-01   -.971E-14 0.313E-14 0.284E-13   -.116E-04 0.168E-04 0.382E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000      0.149091
      0.00000      0.00000      2.33311         0.000000      0.000000     -0.174136
      1.42873      0.82488      4.59707        -0.000001     -0.000000     -0.000711
      2.85746      1.64976      6.86559         0.000000      0.000001      0.013749
      0.00000      0.00000      9.14384         0.000000     -0.000001      0.012008
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000002     -0.006780


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93643216 eV

  energy  without entropy=      -13.93548130  energy(sigma->0) =      -13.93611521
 
 d Force = 0.1110740E-03[ 0.973E-04, 0.125E-03]  d Energy = 0.7950755E-04 0.316E-04
 d Force = 0.1120328E+01[ 0.112E+01, 0.112E+01]  d Ewald  = 0.1120328E+01-0.617E-08


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


    POTLOK:  cpu time      1.9630: real time      1.9748


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.161E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.8197
 eigenvalue spectrum of G is 15.8197


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


    WAVPRE:  cpu time      0.0060: real time      0.0548
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0308: real time      0.0310
    POTLOK:  cpu time      1.9506: real time      1.9632
    EDDIAG:  cpu time     66.7267: real time     67.3193
    CHARGE:  cpu time      0.1287: real time      0.1301
 writing wavefunctions
     LOOP+:  cpu time    660.6592: real time    667.3726


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


    POTLOK:  cpu time      0.7232: real time      0.7293
    SETDIJ:  cpu time      1.2459: real time      1.2516
    TRIAL :  cpu time     65.9060: real time     66.5109
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1299: real time      0.1314
    --------------------------------------------
      LOOP:  cpu time     68.0104: real time     68.6294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4432675E-02  (-0.2611700E-02)
 number of electron      15.0000000 magnetization      -0.2754654
 augmentation part        0.0010325 magnetization       0.0001084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.66467210
  -Hartree energ DENC   =      -749.57556523
  -exchange      EXHF   =        33.63628988
  -V(xc)+E(xc)   XCENC  =       -83.44551441
  PAW double counting   =    100537.38521351  -100436.44297055
  entropy T*S    EENTRO =        -0.00086189
  eigenvalues    EBANDS =       -34.73461626
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93199125 eV

  energy without entropy =      -13.93112936  energy(sigma->0) =      -13.93170395
  exchange ACFDT corr.  =        -0.00471569  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7286
    SETDIJ:  cpu time      1.2444: real time      1.2501
    TRIAL :  cpu time     65.7256: real time     66.3244
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1294: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time     67.8240: real time     68.4365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1849232E-02  (-0.1517220E-02)
 number of electron      15.0000000 magnetization      -0.2754588
 augmentation part        0.0010326 magnetization       0.0000983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.66467210
  -Hartree energ DENC   =      -748.57294121
  -exchange      EXHF   =        33.63158677
  -V(xc)+E(xc)   XCENC  =       -83.44717009
  PAW double counting   =    100513.74269849  -100412.80032827
  entropy T*S    EENTRO =        -0.00084098
  eigenvalues    EBANDS =       -35.73288063
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93384048 eV

  energy without entropy =      -13.93299951  energy(sigma->0) =      -13.93356016
  exchange ACFDT corr.  =        -0.00469000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7280
    SETDIJ:  cpu time      1.2460: real time      1.2519
    TRIAL :  cpu time     65.9583: real time     66.5650
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1285: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     68.0567: real time     68.6774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081380E-02  (-0.1103149E-02)
 number of electron      15.0000000 magnetization      -0.2754347
 augmentation part        0.0010270 magnetization       0.0000906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.66467210
  -Hartree energ DENC   =      -748.02355244
  -exchange      EXHF   =        33.62789849
  -V(xc)+E(xc)   XCENC  =       -83.44842521
  PAW double counting   =    100495.27967935  -100394.33725737
  entropy T*S    EENTRO =        -0.00082840
  eigenvalues    EBANDS =       -36.27848004
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93492186 eV

  energy without entropy =      -13.93409346  energy(sigma->0) =      -13.93464573
  exchange ACFDT corr.  =        -0.00467289  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7217: real time      0.7278
    SETDIJ:  cpu time      1.2473: real time      1.2528
    TRIAL :  cpu time     65.9299: real time     66.5368
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1288: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     68.0300: real time     68.6498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8326128E-03  (-0.5577619E-03)
 number of electron      15.0000000 magnetization      -0.2754179
 augmentation part        0.0010178 magnetization       0.0000849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.66467210
  -Hartree energ DENC   =      -748.21567453
  -exchange      EXHF   =        33.62707007
  -V(xc)+E(xc)   XCENC  =       -83.44865586
  PAW double counting   =    100492.23827560  -100391.29592543
  entropy T*S    EENTRO =        -0.00081856
  eigenvalues    EBANDS =       -36.08607227
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93575448 eV

  energy without entropy =      -13.93493591  energy(sigma->0) =      -13.93548162
  exchange ACFDT corr.  =        -0.00466904  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7279
    SETDIJ:  cpu time      1.2453: real time      1.2510
    TRIAL :  cpu time     65.7888: real time     66.3945
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1286: real time      0.1300
    --------------------------------------------
      LOOP:  cpu time     67.8867: real time     68.5058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3620410E-03  (-0.2173287E-03)
 number of electron      15.0000000 magnetization      -0.2754233
 augmentation part        0.0010118 magnetization       0.0000811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.66467210
  -Hartree energ DENC   =      -748.55290137
  -exchange      EXHF   =        33.62766768
  -V(xc)+E(xc)   XCENC  =       -83.44841423
  PAW double counting   =    100499.65163340  -100398.70941965
  entropy T*S    EENTRO =        -0.00080890
  eigenvalues    EBANDS =       -35.74992013
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93611652 eV

  energy without entropy =      -13.93530762  energy(sigma->0) =      -13.93584688
  exchange ACFDT corr.  =        -0.00466553  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7282
    SETDIJ:  cpu time      1.2464: real time      1.2518
    TRIAL :  cpu time     65.8357: real time     66.4397
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1287: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     67.9347: real time     68.5519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1613749E-03  (-0.1452660E-03)
 number of electron      15.0000000 magnetization      -0.2754386
 augmentation part        0.0010123 magnetization       0.0000783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.66467210
  -Hartree energ DENC   =      -748.61342336
  -exchange      EXHF   =        33.62807665
  -V(xc)+E(xc)   XCENC  =       -83.44827246
  PAW double counting   =    100512.08985368  -100411.14771711
  entropy T*S    EENTRO =        -0.00080012
  eigenvalues    EBANDS =       -35.69004274
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93627789 eV

  energy without entropy =      -13.93547777  energy(sigma->0) =      -13.93601119
  exchange ACFDT corr.  =        -0.00465612  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7217: real time      0.7278
    SETDIJ:  cpu time      1.2436: real time      1.2495
    TRIAL :  cpu time     65.7247: real time     66.3307
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1287: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     67.8209: real time     68.4403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1014650E-03  (-0.5872128E-04)
 number of electron      15.0000000 magnetization      -0.2754465
 augmentation part        0.0010177 magnetization       0.0000764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.66467210
  -Hartree energ DENC   =      -748.48603008
  -exchange      EXHF   =        33.62805134
  -V(xc)+E(xc)   XCENC  =       -83.44829504
  PAW double counting   =    100527.94837571  -100427.00625472
  entropy T*S    EENTRO =        -0.00079318
  eigenvalues    EBANDS =       -35.81748278
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93637936 eV

  energy without entropy =      -13.93558618  energy(sigma->0) =      -13.93611496
  exchange ACFDT corr.  =        -0.00464467  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7281
    SETDIJ:  cpu time      1.2457: real time      1.2511
    TRIAL :  cpu time     65.7288: real time     66.3351
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1286: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time     67.8267: real time     68.4465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4211404E-04  (-0.4304467E-04)
 number of electron      15.0000000 magnetization      -0.2754446
 augmentation part        0.0010257 magnetization       0.0000750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.66467210
  -Hartree energ DENC   =      -748.41333404
  -exchange      EXHF   =        33.62803931
  -V(xc)+E(xc)   XCENC  =       -83.44830456
  PAW double counting   =    100546.60958016  -100445.66744154
  entropy T*S    EENTRO =        -0.00078797
  eigenvalues    EBANDS =       -35.89022396
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93642147 eV

  energy without entropy =      -13.93563350  energy(sigma->0) =      -13.93615881
  exchange ACFDT corr.  =        -0.00463647  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7284
    SETDIJ:  cpu time      1.2415: real time      1.2473
    TRIAL :  cpu time     65.8002: real time     66.4088
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1290: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time     67.8951: real time     68.5172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3560075E-04  (-0.2864162E-04)
 number of electron      15.0000000 magnetization      -0.2754404
 augmentation part        0.0010347 magnetization       0.0000737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.66467210
  -Hartree energ DENC   =      -748.45449099
  -exchange      EXHF   =        33.62817421
  -V(xc)+E(xc)   XCENC  =       -83.44825230
  PAW double counting   =    100566.33971602  -100465.39759656
  entropy T*S    EENTRO =        -0.00078338
  eigenvalues    EBANDS =       -35.84927583
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93645707 eV

  energy without entropy =      -13.93567370  energy(sigma->0) =      -13.93619595
  exchange ACFDT corr.  =        -0.00463221  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7281
    SETDIJ:  cpu time      1.2404: real time      1.2457
    TRIAL :  cpu time     65.6369: real time     66.2395
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1284: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time     67.7293: real time     68.3453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2106464E-04  (-0.1350212E-04)
 number of electron      15.0000000 magnetization      -0.2754394
 augmentation part        0.0010435 magnetization       0.0000723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.66467210
  -Hartree energ DENC   =      -748.51179791
  -exchange      EXHF   =        33.62825243
  -V(xc)+E(xc)   XCENC  =       -83.44821678
  PAW double counting   =    100584.51688314  -100483.57474979
  entropy T*S    EENTRO =        -0.00077850
  eigenvalues    EBANDS =       -35.79212218
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93647814 eV

  energy without entropy =      -13.93569963  energy(sigma->0) =      -13.93621863
  exchange ACFDT corr.  =        -0.00462906  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7218: real time      0.7279
    SETDIJ:  cpu time      1.2413: real time      1.2470
    TRIAL :  cpu time     65.8776: real time     66.4823
    CORREC:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1288: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     67.9716: real time     68.5896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065628E-04  (-0.8307388E-05)
 number of electron      15.0000000 magnetization      -0.2754411
 augmentation part        0.0010513 magnetization       0.0000710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.66467210
  -Hartree energ DENC   =      -748.51273684
  -exchange      EXHF   =        33.62816499
  -V(xc)+E(xc)   XCENC  =       -83.44824197
  PAW double counting   =    100600.06447389  -100499.12232180
  entropy T*S    EENTRO =        -0.00077350
  eigenvalues    EBANDS =       -35.79110491
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93648879 eV

  energy without entropy =      -13.93571530  energy(sigma->0) =      -13.93623096
  exchange ACFDT corr.  =        -0.00462482  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7215: real time      0.7276
    SETDIJ:  cpu time      1.2414: real time      1.2475
    TRIAL :  cpu time     65.6155: real time     66.2213
    CORREC:  cpu time      0.0015: real time      0.0015
    EDDIAG:  cpu time     65.8665: real time     66.4404
    CHARGE:  cpu time      0.1287: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time    133.5757: real time    134.7691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6169474E-05  (-0.3324699E-05)
 number of electron      15.0000000 magnetization      -0.2754430
 augmentation part        0.0010573 magnetization       0.0000700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       450.66467210
  -Hartree energ DENC   =      -748.47860126
  -exchange      EXHF   =        33.62795197
  -V(xc)+E(xc)   XCENC  =       -83.44829139
  PAW double counting   =    100612.73727975  -100511.79511917
  entropy T*S    EENTRO =        -0.00076903
  eigenvalues    EBANDS =       -35.82506360
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93649496 eV

  energy without entropy =      -13.93572593  energy(sigma->0) =      -13.93623862
  exchange ACFDT corr.  =        -0.00461973  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0270


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7995       2 -69.7033       3 -69.8028       4 -69.7073       5 -69.7827
 
 
 
 E-fermi :   3.2352     XC(G=0):  -5.0843     alpha+bet : -8.9779

 Fermi energy:         3.2352266434

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0089      1.00000
      2      -9.9874      1.00000
      3      -8.5816      1.00000
      4      -6.6379      1.00000
      5      -4.0715      1.00000
      6      -1.3834      1.00000
      7       1.9825      1.00000
      8       4.8575     -0.00000
      9       5.4030     -0.00000
     10       7.9693     -0.00000
     11       8.1099     -0.00000
     12      11.9536      0.00000
     13      12.2893      0.00000
     14      15.9207      0.00000
     15      15.9271      0.00000
     16      15.9365      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3979      1.00000
      2      -9.3743      1.00000
      3      -7.9653      1.00000
      4      -6.0149      1.00000
      5      -3.4335      1.00000
      6      -0.7608      1.00000
      7       2.6041      1.00004
      8       5.3870     -0.00000
      9       5.9132     -0.00000
     10       8.4323     -0.00000
     11       8.5638     -0.00000
     12      10.5165      0.00000
     13      11.1681      0.00000
     14      12.3157      0.00000
     15      12.4571      0.00000
     16      12.9205      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3979      1.00000
      2      -9.3743      1.00000
      3      -7.9653      1.00000
      4      -6.0149      1.00000
      5      -3.4335      1.00000
      6      -0.7608      1.00000
      7       2.6041      1.00004
      8       5.3870     -0.00000
      9       5.9132     -0.00000
     10       8.4323     -0.00000
     11       8.5638     -0.00000
     12      10.5165      0.00000
     13      11.1681      0.00000
     14      12.3157      0.00000
     15      12.4571      0.00000
     16      12.9205      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.3979      1.00000
      2      -9.3743      1.00000
      3      -7.9653      1.00000
      4      -6.0149      1.00000
      5      -3.4335      1.00000
      6      -0.7608      1.00000
      7       2.6041      1.00004
      8       5.3870     -0.00000
      9       5.9132     -0.00000
     10       8.4323     -0.00000
     11       8.5638     -0.00000
     12      10.5165      0.00000
     13      11.1681      0.00000
     14      12.3157      0.00000
     15      12.4571      0.00000
     16      12.9205      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.5637      1.00000
      2      -7.5330      1.00000
      3      -6.1153      1.00000
      4      -4.1498      1.00000
      5      -1.5498      1.00000
      6       1.0420      1.00000
      7       3.8093     -0.00019
      8       4.7358     -0.00000
      9       5.5097     -0.00000
     10       6.5931     -0.00000
     11       7.1650     -0.00000
     12       7.4963     -0.00000
     13       8.4050     -0.00000
     14       9.9408      0.00000
     15      10.2078      0.00000
     16      10.5752      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5637      1.00000
      2      -7.5330      1.00000
      3      -6.1153      1.00000
      4      -4.1498      1.00000
      5      -1.5498      1.00000
      6       1.0420      1.00000
      7       3.8093     -0.00019
      8       4.7358     -0.00000
      9       5.5097     -0.00000
     10       6.5931     -0.00000
     11       7.1650     -0.00000
     12       7.4963     -0.00000
     13       8.4050     -0.00000
     14       9.9408      0.00000
     15      10.2078      0.00000
     16      10.5752      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.5637      1.00000
      2      -7.5330      1.00000
      3      -6.1153      1.00000
      4      -4.1498      1.00000
      5      -1.5498      1.00000
      6       1.0420      1.00000
      7       3.8093     -0.00019
      8       4.7358     -0.00000
      9       5.5097     -0.00000
     10       6.5931     -0.00000
     11       7.1650     -0.00000
     12       7.4963     -0.00000
     13       8.4050     -0.00000
     14       9.9408      0.00000
     15      10.2078      0.00000
     16      10.5752      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4959      1.00000
      2      -4.4549      1.00000
      3      -3.0388      1.00000
      4      -1.2215      1.00000
      5      -1.1412      1.00000
      6      -0.2036      1.00000
      7       1.1269      1.00000
      8       2.0970      1.00000
      9       3.4136     -0.01045
     10       4.2109     -0.00000
     11       5.8217     -0.00000
     12       7.2352     -0.00000
     13       8.0746     -0.00000
     14       9.5802      0.00000
     15       9.9907      0.00000
     16      10.5393      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4959      1.00000
      2      -4.4549      1.00000
      3      -3.0388      1.00000
      4      -1.2215      1.00000
      5      -1.1412      1.00000
      6      -0.2036      1.00000
      7       1.1269      1.00000
      8       2.0970      1.00000
      9       3.4136     -0.01045
     10       4.2109     -0.00000
     11       5.8217     -0.00000
     12       7.2352     -0.00000
     13       8.0746     -0.00000
     14       9.5802      0.00000
     15       9.9907      0.00000
     16      10.3550      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.4959      1.00000
      2      -4.4549      1.00000
      3      -3.0388      1.00000
      4      -1.2215      1.00000
      5      -1.1412      1.00000
      6      -0.2036      1.00000
      7       1.1269      1.00000
      8       2.0970      1.00000
      9       3.4136     -0.01045
     10       4.2109     -0.00000
     11       5.8217     -0.00000
     12       7.2352     -0.00000
     13       8.0746     -0.00000
     14       9.5802      0.00000
     15       9.9907      0.00000
     16      10.2589      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1757      1.00000
      2      -8.1477      1.00000
      3      -6.7327      1.00000
      4      -4.7714      1.00000
      5      -2.1702      1.00000
      6       0.4624      1.00000
      7       3.7398     -0.00103
      8       6.2520     -0.00000
      9       6.8466     -0.00000
     10       7.7512     -0.00000
     11       7.8554     -0.00000
     12       8.5126     -0.00000
     13       8.7187      0.00000
     14       9.5323      0.00000
     15       9.7503      0.00000
     16       9.7902      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.1757      1.00000
      2      -8.1477      1.00000
      3      -6.7327      1.00000
      4      -4.7714      1.00000
      5      -2.1702      1.00000
      6       0.4624      1.00000
      7       3.7398     -0.00103
      8       6.2520     -0.00000
      9       6.8466     -0.00000
     10       7.7512     -0.00000
     11       7.8554     -0.00000
     12       8.5126     -0.00000
     13       8.7187      0.00000
     14       9.5323      0.00000
     15       9.7502      0.00000
     16       9.7882      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.1757      1.00000
      2      -8.1477      1.00000
      3      -6.7327      1.00000
      4      -4.7714      1.00000
      5      -2.1702      1.00000
      6       0.4624      1.00000
      7       3.7398     -0.00103
      8       6.2520     -0.00000
      9       6.8466     -0.00000
     10       7.7512     -0.00000
     11       7.8554     -0.00000
     12       8.5126     -0.00000
     13       8.7187      0.00000
     14       9.5323      0.00000
     15       9.7502      0.00000
     16       9.7902      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7274      1.00000
      2      -5.6910      1.00000
      3      -4.2691      1.00000
      4      -2.3062      1.00000
      5       0.2159      1.00000
      6       1.7196      1.00000
      7       2.5853      1.00002
      8       3.4377     -0.02671
      9       4.3995     -0.00000
     10       5.5540     -0.00000
     11       6.0922     -0.00000
     12       6.4587     -0.00000
     13       7.1380     -0.00000
     14       8.1890     -0.00000
     15       8.6495     -0.00000
     16       9.0187      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7274      1.00000
      2      -5.6910      1.00000
      3      -4.2691      1.00000
      4      -2.3062      1.00000
      5       0.2159      1.00000
      6       1.7196      1.00000
      7       2.5853      1.00002
      8       3.4377     -0.02671
      9       4.3995     -0.00000
     10       5.5540     -0.00000
     11       6.0922     -0.00000
     12       6.4587     -0.00000
     13       7.1380     -0.00000
     14       8.1890     -0.00000
     15       8.6497     -0.00000
     16       9.0187      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7274      1.00000
      2      -5.6910      1.00000
      3      -4.2691      1.00000
      4      -2.3062      1.00000
      5       0.2159      1.00000
      6       1.7196      1.00000
      7       2.5853      1.00002
      8       3.4377     -0.02671
      9       4.3995     -0.00000
     10       5.5540     -0.00000
     11       6.0922     -0.00000
     12       6.4587     -0.00000
     13       7.1380     -0.00000
     14       8.1890     -0.00000
     15       8.6507     -0.00000
     16       9.0188      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.7274      1.00000
      2      -5.6910      1.00000
      3      -4.2691      1.00000
      4      -2.3062      1.00000
      5       0.2159      1.00000
      6       1.7196      1.00000
      7       2.5853      1.00002
      8       3.4377     -0.02671
      9       4.3995     -0.00000
     10       5.5540     -0.00000
     11       6.0922     -0.00000
     12       6.4587     -0.00000
     13       7.1380     -0.00000
     14       8.1890     -0.00000
     15       8.6495     -0.00000
     16       9.0187      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.7274      1.00000
      2      -5.6910      1.00000
      3      -4.2691      1.00000
      4      -2.3062      1.00000
      5       0.2159      1.00000
      6       1.7196      1.00000
      7       2.5853      1.00002
      8       3.4377     -0.02671
      9       4.3995     -0.00000
     10       5.5540     -0.00000
     11       6.0922     -0.00000
     12       6.4587     -0.00000
     13       7.1380     -0.00000
     14       8.1890     -0.00000
     15       8.6494     -0.00000
     16       9.0188      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.7274      1.00000
      2      -5.6910      1.00000
      3      -4.2691      1.00000
      4      -2.3062      1.00000
      5       0.2159      1.00000
      6       1.7196      1.00000
      7       2.5853      1.00002
      8       3.4377     -0.02671
      9       4.3995     -0.00000
     10       5.5540     -0.00000
     11       6.0922     -0.00000
     12       6.4587     -0.00000
     13       7.1380     -0.00000
     14       8.1890     -0.00000
     15       8.6496     -0.00000
     16       9.0187      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.0603      1.00000
      2      -3.0254      1.00000
      3      -2.0260      1.00000
      4      -2.0058      1.00000
      5      -0.8661      1.00000
      6      -0.4381      1.00000
      7       1.1231      1.00000
      8       1.9865      1.00000
      9       3.9398     -0.00000
     10       4.1038     -0.00000
     11       5.2354     -0.00000
     12       6.2410     -0.00000
     13       6.5038     -0.00000
     14       7.0019     -0.00000
     15       7.8682     -0.00000
     16       9.2321      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0603      1.00000
      2      -3.0254      1.00000
      3      -2.0260      1.00000
      4      -2.0058      1.00000
      5      -0.8661      1.00000
      6      -0.4380      1.00000
      7       1.1231      1.00000
      8       1.9865      1.00000
      9       3.9398     -0.00000
     10       4.1038     -0.00000
     11       5.2354     -0.00000
     12       6.2410     -0.00000
     13       6.5038     -0.00000
     14       7.0019     -0.00000
     15       7.8682     -0.00000
     16       9.2321      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.0603      1.00000
      2      -3.0254      1.00000
      3      -2.0260      1.00000
      4      -2.0058      1.00000
      5      -0.8661      1.00000
      6      -0.4381      1.00000
      7       1.1231      1.00000
      8       1.9865      1.00000
      9       3.9398     -0.00000
     10       4.1038     -0.00000
     11       5.2354     -0.00000
     12       6.2410     -0.00000
     13       6.5038     -0.00000
     14       7.0019     -0.00000
     15       7.8682     -0.00000
     16       9.2321      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6608      1.00000
      2      -2.6314      1.00000
      3      -1.2394      1.00000
      4       0.5097      1.00000
      5       0.5992      1.00000
      6       0.6132      1.00000
      7       1.4345      1.00000
      8       1.6410      1.00000
      9       2.7959      1.00405
     10       2.8991      1.01956
     11       4.3171     -0.00000
     12       4.9687     -0.00000
     13       5.6660     -0.00000
     14       5.9981     -0.00000
     15       7.6580     -0.00000
     16       7.6882     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.6608      1.00000
      2      -2.6314      1.00000
      3      -1.2394      1.00000
      4       0.5097      1.00000
      5       0.5992      1.00000
      6       0.6132      1.00000
      7       1.4345      1.00000
      8       1.6410      1.00000
      9       2.7959      1.00405
     10       2.8991      1.01956
     11       4.3171     -0.00000
     12       4.9687     -0.00000
     13       5.6660     -0.00000
     14       5.9981     -0.00000
     15       7.6580     -0.00000
     16       7.6882     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.6608      1.00000
      2      -2.6314      1.00000
      3      -1.2394      1.00000
      4       0.5097      1.00000
      5       0.5992      1.00000
      6       0.6132      1.00000
      7       1.4345      1.00000
      8       1.6411      1.00000
      9       2.7959      1.00405
     10       2.8991      1.01956
     11       4.3171     -0.00000
     12       4.9687     -0.00000
     13       5.6660     -0.00000
     14       5.9981     -0.00000
     15       7.6580     -0.00000
     16       7.6882     -0.00000
 Fermi energy:         3.2352266434

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1018      1.00000
      2     -10.1204      1.00000
      3      -8.6788      1.00000
      4      -6.7648      1.00000
      5      -4.1761      1.00000
      6      -1.5708      1.00000
      7       1.8953      1.00000
      8       4.7897     -0.00000
      9       5.3781     -0.00000
     10       7.9299     -0.00000
     11       8.0591     -0.00000
     12      11.9009      0.00000
     13      12.2490      0.00000
     14      15.8672      0.00000
     15      15.8700      0.00000
     16      15.8710      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.4919      1.00000
      2      -9.5098      1.00000
      3      -8.0644      1.00000
      4      -6.1455      1.00000
      5      -3.5418      1.00000
      6      -0.9569      1.00000
      7       2.5138      1.00000
      8       5.3157     -0.00000
      9       5.8885     -0.00000
     10       8.3895     -0.00000
     11       8.5178     -0.00000
     12      10.4391      0.00000
     13      11.0502      0.00000
     14      12.2438      0.00000
     15      12.3968      0.00000
     16      12.8689      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4919      1.00000
      2      -9.5098      1.00000
      3      -8.0644      1.00000
      4      -6.1455      1.00000
      5      -3.5418      1.00000
      6      -0.9569      1.00000
      7       2.5138      1.00000
      8       5.3157     -0.00000
      9       5.8885     -0.00000
     10       8.3895     -0.00000
     11       8.5178     -0.00000
     12      10.4391      0.00000
     13      11.0502      0.00000
     14      12.2438      0.00000
     15      12.3968      0.00000
     16      12.8689      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.4919      1.00000
      2      -9.5098      1.00000
      3      -8.0644      1.00000
      4      -6.1455      1.00000
      5      -3.5418      1.00000
      6      -0.9569      1.00000
      7       2.5138      1.00000
      8       5.3157     -0.00000
      9       5.8885     -0.00000
     10       8.3895     -0.00000
     11       8.5178     -0.00000
     12      10.4391      0.00000
     13      11.0502      0.00000
     14      12.2438      0.00000
     15      12.3968      0.00000
     16      12.8689      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6609      1.00000
      2      -7.6765      1.00000
      3      -6.2192      1.00000
      4      -4.2899      1.00000
      5      -1.6613      1.00000
      6       0.8454      1.00000
      7       3.7269     -0.00137
      8       4.5764     -0.00000
      9       5.3538     -0.00000
     10       6.4995     -0.00000
     11       7.0815     -0.00000
     12       7.4596     -0.00000
     13       8.2786     -0.00000
     14       9.8977      0.00000
     15      10.1331      0.00000
     16      10.5127      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6609      1.00000
      2      -7.6765      1.00000
      3      -6.2192      1.00000
      4      -4.2899      1.00000
      5      -1.6613      1.00000
      6       0.8454      1.00000
      7       3.7269     -0.00137
      8       4.5764     -0.00000
      9       5.3538     -0.00000
     10       6.4995     -0.00000
     11       7.0815     -0.00000
     12       7.4596     -0.00000
     13       8.2786     -0.00000
     14       9.8977      0.00000
     15      10.1331      0.00000
     16      10.5127      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -8.6609      1.00000
      2      -7.6765      1.00000
      3      -6.2192      1.00000
      4      -4.2899      1.00000
      5      -1.6613      1.00000
      6       0.8454      1.00000
      7       3.7269     -0.00137
      8       4.5764     -0.00000
      9       5.3538     -0.00000
     10       6.4995     -0.00000
     11       7.0815     -0.00000
     12       7.4596     -0.00000
     13       8.2786     -0.00000
     14       9.8977      0.00000
     15      10.1331      0.00000
     16      10.5127      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5991      1.00000
      2      -4.6141      1.00000
      3      -3.1483      1.00000
      4      -1.3372      1.00000
      5      -1.2732      1.00000
      6      -0.3588      1.00000
      7       1.0417      1.00000
      8       1.9088      1.00000
      9       3.2370      0.49138
     10       3.9939     -0.00000
     11       5.7073     -0.00000
     12       7.1415     -0.00000
     13       7.9193     -0.00000
     14       9.5127      0.00000
     15       9.9610      0.00000
     16      10.1457      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5991      1.00000
      2      -4.6141      1.00000
      3      -3.1483      1.00000
      4      -1.3372      1.00000
      5      -1.2732      1.00000
      6      -0.3589      1.00000
      7       1.0417      1.00000
      8       1.9088      1.00000
      9       3.2370      0.49138
     10       3.9939     -0.00000
     11       5.7073     -0.00000
     12       7.1415     -0.00000
     13       7.9193     -0.00000
     14       9.5127      0.00000
     15       9.9610      0.00000
     16      10.1457      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.5991      1.00000
      2      -4.6141      1.00000
      3      -3.1483      1.00000
      4      -1.3372      1.00000
      5      -1.2732      1.00000
      6      -0.3588      1.00000
      7       1.0417      1.00000
      8       1.9088      1.00000
      9       3.2370      0.49138
     10       3.9939     -0.00000
     11       5.7073     -0.00000
     12       7.1415     -0.00000
     13       7.9193     -0.00000
     14       9.5127      0.00000
     15       9.9610      0.00000
     16      10.1489      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2716      1.00000
      2      -8.2881      1.00000
      3      -6.8349      1.00000
      4      -4.9084      1.00000
      5      -2.2829      1.00000
      6       0.2565      1.00000
      7       3.6453     -0.00669
      8       6.1642     -0.00000
      9       6.8260     -0.00000
     10       7.6726     -0.00000
     11       7.7822     -0.00000
     12       8.3625     -0.00000
     13       8.5738     -0.00000
     14       9.4686      0.00000
     15       9.6804      0.00000
     16       9.7208      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2716      1.00000
      2      -8.2881      1.00000
      3      -6.8349      1.00000
      4      -4.9084      1.00000
      5      -2.2829      1.00000
      6       0.2565      1.00000
      7       3.6453     -0.00669
      8       6.1642     -0.00000
      9       6.8260     -0.00000
     10       7.6726     -0.00000
     11       7.7822     -0.00000
     12       8.3625     -0.00000
     13       8.5738     -0.00000
     14       9.4686      0.00000
     15       9.6804      0.00000
     16       9.7209      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.2716      1.00000
      2      -8.2881      1.00000
      3      -6.8349      1.00000
      4      -4.9084      1.00000
      5      -2.2829      1.00000
      6       0.2565      1.00000
      7       3.6453     -0.00669
      8       6.1642     -0.00000
      9       6.8260     -0.00000
     10       7.6726     -0.00000
     11       7.7822     -0.00000
     12       8.3625     -0.00000
     13       8.5738     -0.00000
     14       9.4686      0.00000
     15       9.6804      0.00000
     16       9.7238      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8270      1.00000
      2      -5.8412      1.00000
      3      -4.3747      1.00000
      4      -2.4483      1.00000
      5       0.1167      1.00000
      6       1.6327      1.00000
      7       2.4644      1.00000
      8       3.1379      0.85997
      9       4.2869     -0.00000
     10       5.4674     -0.00000
     11       5.9498     -0.00000
     12       6.3262     -0.00000
     13       7.0181     -0.00000
     14       8.1133     -0.00000
     15       8.5420     -0.00000
     16       8.9854      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8270      1.00000
      2      -5.8412      1.00000
      3      -4.3747      1.00000
      4      -2.4483      1.00000
      5       0.1167      1.00000
      6       1.6327      1.00000
      7       2.4644      1.00000
      8       3.1379      0.85998
      9       4.2869     -0.00000
     10       5.4674     -0.00000
     11       5.9498     -0.00000
     12       6.3262     -0.00000
     13       7.0181     -0.00000
     14       8.1133     -0.00000
     15       8.5431     -0.00000
     16       8.9854      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8270      1.00000
      2      -5.8412      1.00000
      3      -4.3747      1.00000
      4      -2.4483      1.00000
      5       0.1167      1.00000
      6       1.6327      1.00000
      7       2.4644      1.00000
      8       3.1379      0.85997
      9       4.2869     -0.00000
     10       5.4674     -0.00000
     11       5.9498     -0.00000
     12       6.3262     -0.00000
     13       7.0181     -0.00000
     14       8.1133     -0.00000
     15       8.5426     -0.00000
     16       8.9854      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.8270      1.00000
      2      -5.8412      1.00000
      3      -4.3747      1.00000
      4      -2.4483      1.00000
      5       0.1167      1.00000
      6       1.6327      1.00000
      7       2.4644      1.00000
      8       3.1379      0.85997
      9       4.2869     -0.00000
     10       5.4674     -0.00000
     11       5.9498     -0.00000
     12       6.3262     -0.00000
     13       7.0181     -0.00000
     14       8.1133     -0.00000
     15       8.5435     -0.00000
     16       8.9854      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.8270      1.00000
      2      -5.8412      1.00000
      3      -4.3747      1.00000
      4      -2.4483      1.00000
      5       0.1167      1.00000
      6       1.6327      1.00000
      7       2.4644      1.00000
      8       3.1379      0.85997
      9       4.2869     -0.00000
     10       5.4674     -0.00000
     11       5.9498     -0.00000
     12       6.3262     -0.00000
     13       7.0181     -0.00000
     14       8.1133     -0.00000
     15       8.5419     -0.00000
     16       8.9853      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -6.8270      1.00000
      2      -5.8412      1.00000
      3      -4.3747      1.00000
      4      -2.4483      1.00000
      5       0.1167      1.00000
      6       1.6327      1.00000
      7       2.4644      1.00000
      8       3.1379      0.85998
      9       4.2869     -0.00000
     10       5.4674     -0.00000
     11       5.9498     -0.00000
     12       6.3262     -0.00000
     13       7.0181     -0.00000
     14       8.1133     -0.00000
     15       8.5420     -0.00000
     16       8.9853      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.1677      1.00000
      2      -3.1244      1.00000
      3      -2.1809      1.00000
      4      -2.1777      1.00000
      5      -0.9696      1.00000
      6      -0.5454      1.00000
      7       1.0323      1.00000
      8       1.7686      1.00000
      9       3.8245     -0.00012
     10       3.9981     -0.00000
     11       5.1454     -0.00000
     12       6.1143     -0.00000
     13       6.3023     -0.00000
     14       6.7896     -0.00000
     15       7.7817     -0.00000
     16       9.1320      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1677      1.00000
      2      -3.1244      1.00000
      3      -2.1809      1.00000
      4      -2.1777      1.00000
      5      -0.9696      1.00000
      6      -0.5454      1.00000
      7       1.0323      1.00000
      8       1.7686      1.00000
      9       3.8245     -0.00012
     10       3.9981     -0.00000
     11       5.1454     -0.00000
     12       6.1143     -0.00000
     13       6.3023     -0.00000
     14       6.7896     -0.00000
     15       7.7817     -0.00000
     16       9.1317      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.1677      1.00000
      2      -3.1244      1.00000
      3      -2.1809      1.00000
      4      -2.1777      1.00000
      5      -0.9696      1.00000
      6      -0.5454      1.00000
      7       1.0323      1.00000
      8       1.7686      1.00000
      9       3.8245     -0.00012
     10       3.9981     -0.00000
     11       5.1454     -0.00000
     12       6.1143     -0.00000
     13       6.3023     -0.00000
     14       6.7896     -0.00000
     15       7.7817     -0.00000
     16       9.1319      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7610      1.00000
      2      -2.7853      1.00000
      3      -1.3423      1.00000
      4       0.3882      1.00000
      5       0.5020      1.00000
      6       0.5187      1.00000
      7       1.3190      1.00000
      8       1.4963      1.00000
      9       2.7114      1.00068
     10       2.7979      1.00424
     11       4.1452     -0.00000
     12       4.8442     -0.00000
     13       5.5022     -0.00000
     14       5.7917     -0.00000
     15       7.5405     -0.00000
     16       7.5869     -0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7610      1.00000
      2      -2.7853      1.00000
      3      -1.3423      1.00000
      4       0.3882      1.00000
      5       0.5020      1.00000
      6       0.5187      1.00000
      7       1.3190      1.00000
      8       1.4963      1.00000
      9       2.7114      1.00068
     10       2.7979      1.00424
     11       4.1452     -0.00000
     12       4.8442     -0.00000
     13       5.5022     -0.00000
     14       5.7917     -0.00000
     15       7.5405     -0.00000
     16       7.5869     -0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -3.7610      1.00000
      2      -2.7853      1.00000
      3      -1.3423      1.00000
      4       0.3882      1.00000
      5       0.5020      1.00000
      6       0.5187      1.00000
      7       1.3190      1.00000
      8       1.4963      1.00000
      9       2.7114      1.00068
     10       2.7979      1.00424
     11       4.1452     -0.00000
     12       4.8442     -0.00000
     13       5.5022     -0.00000
     14       5.7917     -0.00000
     15       7.5405     -0.00000
     16       7.5869     -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   5.465   0.000   0.000
 -0.003  -0.005   0.000   1.881   0.000   0.000   5.468   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.465
 -0.000  -0.000   5.465   0.000   0.000  15.755   0.000   0.000
 -0.008  -0.014   0.000   5.468   0.000   0.000  15.763   0.000
 -0.000  -0.000   0.000   0.000   5.465   0.000   0.000  15.755
 pseudopotential strength for first ion, spin component:           2
  8.063  13.765   0.000  -0.003   0.000   0.000  -0.009   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   5.469  -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  15.760  -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   5.467   0.000  -0.000  15.760
 total augmentation occupancy for first ion, spin component:           1
115.365 -61.623  -0.000   0.117   0.000   0.000  -0.056  -0.000
-61.623  32.917   0.000  -0.070  -0.000  -0.000   0.031   0.000
 -0.000   0.000   2.135  -0.000  -0.000  -0.331   0.000   0.000
  0.117  -0.070  -0.000   1.662  -0.000   0.000  -0.256   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
 -0.056   0.031   0.000  -0.256   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
 -2.126   1.123  -0.000   0.367   0.000   0.000  -0.052  -0.000
  1.123  -0.593   0.000  -0.195  -0.000  -0.000   0.028   0.000
 -0.000   0.000  -0.021   0.000  -0.000   0.003  -0.000   0.000
  0.367  -0.195   0.000  -0.036  -0.000  -0.000   0.005   0.000
  0.000  -0.000  -0.000  -0.000  -0.021   0.000   0.000   0.003
  0.000  -0.000   0.003  -0.000   0.000  -0.000   0.000  -0.000
 -0.052   0.028  -0.000   0.005   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      0.0018
    FORHF :  cpu time     44.7187: real time     45.0677
    FORNL :  cpu time      0.3944: real time      0.4002
    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
 -----------------------------------------------------------------------------------------------
   0.235E-05 -.674E-06 0.188E+03   0.437E-13 0.278E-13 -.186E+03   -.273E-05 0.379E-06 -.155E+01
   -.767E-07 -.298E-05 0.952E+02   0.371E-14 0.189E-14 -.955E+02   0.261E-06 0.353E-05 0.192E+00
   0.292E-05 -.544E-05 0.505E+00   -.159E-12 -.879E-13 -.544E+00   -.356E-05 0.565E-05 0.372E-01
   0.251E-06 -.135E-05 -.938E+02   0.158E-12 0.926E-13 0.943E+02   0.671E-06 0.178E-05 -.514E+00
   -.129E-05 0.588E-07 -.190E+03   -.567E-13 -.313E-13 0.188E+03   0.253E-05 0.444E-06 0.185E+01
 -----------------------------------------------------------------------------------------------
   0.458E-05 -.107E-04 -.237E-01   -.971E-14 0.313E-14 0.000E+00   -.283E-05 0.118E-04 0.181E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000      0.153578
      0.00000      0.00000      2.33311        -0.000001     -0.000000     -0.148348
      1.42873      0.82488      4.60245        -0.000001     -0.000000     -0.001798
      2.85746      1.64976      6.87589         0.000001      0.000000     -0.003618
      0.00000      0.00000      9.15598         0.000002      0.000001      0.000186
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001     -0.005589


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.93649496 eV

  energy  without entropy=      -13.93572593  energy(sigma->0) =      -13.93623862
 
 d Force = 0.1194274E-03[-0.447E-04, 0.284E-03]  d Energy = 0.6279755E-04 0.566E-04
 d Force = 0.3252475E+01[ 0.325E+01, 0.326E+01]  d Ewald  = 0.3252475E+01-0.155E-06


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


    POTLOK:  cpu time      1.9626: real time      1.9746


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.789E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.3744
 eigenvalue spectrum of G is 15.3744


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    929.7487: real time    938.6518
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    53683. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1108. kBytes
   fftplans  :       4459. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       5311. kBytes
   wavefun   :       6489. kBytes
   fock_wrk  :       3099. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    19216.805
                            User time (sec):    18251.814
                          System time (sec):      964.991
                         Elapsed time (sec):    19396.097
  
                   Maximum memory used (kb):      266996.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       348787
                          Major page faults:          128
                 Voluntary context switches:         3440
