 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:24:37
 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  0.333  0.333  0.000-   2 2.86   2 2.86   2 2.86
   2  0.667  0.667  0.159-   1 2.86   3 2.86   3 2.86   3 2.86   1 2.86   1 2.86
   3  0.000  0.000  0.318-   2 2.86   2 2.86   2 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 :     103.7072

  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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931

  position of ions in fractional coordinates (direct lattice)
     0.333333333  0.333333333  0.000000000
     0.666666667  0.666666667  0.159080347
     0.000000000  0.000000000  0.318160693

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

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

 
 
 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  0.068183931     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.057728624  0.057728624  0.068183931

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

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


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




 Dimension of arrays:
   k-points           NKPTS =     25   k-points in BZ     NKDIM =     49   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  38400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 115473
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   96
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  192
   support grid    NGXF=    80 NGYF=   80 NGZF=  384
   ions per type =               3
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.88 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.76 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 23.92*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 =       9.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.21E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      34.57       233.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.724802  1.369677  7.147657  0.525338
  Thomas-Fermi vector in A             =   1.815363
 
 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            7
 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 :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  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) 
   0.33333333  0.33333333  0.00000000
   0.66666667  0.66666667  0.15908035
   0.00000000  0.00000000  0.31816069
 
 position of ions in cartesian coordinates  (Angst):
   1.42872988  0.82487758  0.00000000
   2.85745977  1.64975517  2.33310613
   0.00000000  0.00000000  4.66621226
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    1907
 k-point   2 :   0.1429-0.0000 0.0000  plane waves:    1896
 k-point   3 :   0.1429 0.1429 0.0000  plane waves:    1896
 k-point   4 :   0.0000 0.1429 0.0000  plane waves:    1896
 k-point   5 :   0.2857-0.0000 0.0000  plane waves:    1884
 k-point   6 :   0.2857 0.2857 0.0000  plane waves:    1884
 k-point   7 :   0.0000 0.2857 0.0000  plane waves:    1884
 k-point   8 :   0.4286-0.0000 0.0000  plane waves:    1886
 k-point   9 :   0.4286 0.4286 0.0000  plane waves:    1886
 k-point  10 :   0.0000 0.4286 0.0000  plane waves:    1886
 k-point  11 :   0.2857 0.1429 0.0000  plane waves:    1891
 k-point  12 :   0.1429 0.2857 0.0000  plane waves:    1891
 k-point  13 :  -0.1429 0.1429 0.0000  plane waves:    1891
 k-point  14 :   0.4286 0.1429 0.0000  plane waves:    1884
 k-point  15 :   0.2857 0.4286 0.0000  plane waves:    1884
 k-point  16 :  -0.1429 0.2857 0.0000  plane waves:    1884
 k-point  17 :   0.2857-0.1429 0.0000  plane waves:    1884
 k-point  18 :  -0.1429-0.4286 0.0000  plane waves:    1884
 k-point  19 :  -0.4286-0.2857 0.0000  plane waves:    1884
 k-point  20 :  -0.4286 0.1429 0.0000  plane waves:    1876
 k-point  21 :   0.4286-0.4286 0.0000  plane waves:    1876
 k-point  22 :  -0.1429 0.4286 0.0000  plane waves:    1876
 k-point  23 :  -0.4286 0.2857 0.0000  plane waves:    1871
 k-point  24 :   0.2857-0.4286 0.0000  plane waves:    1871
 k-point  25 :  -0.2857 0.2857 0.0000  plane waves:    1871

 maximum and minimum number of plane-waves per node :       495      458

 maximum number of plane-waves:      1907
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   23
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -23


 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 = 72

 
 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   :        264.80 KBytes
  max/ min on nodes  :         78.19         54.42

 Maximum index for augmentation-charges in exchange          386
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    40523. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        830. kBytes
   fftplans  :       3396. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        160. kBytes
   wavefun   :       3684. kBytes
 
     INWAV:  cpu time      0.1128: real time      0.1138
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 47
  (NGX  = 40   NGY  = 40   NGZ  =192)
  gives a total of   3807 points

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


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


 Maximum index for augmentation-charges         7077 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.377
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 8

    FEWALD:  cpu time      0.0025: real time      0.0026


--------------------------------------- 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      1.1004: real time      1.1078
    SETDIJ:  cpu time      1.2118: real time      1.2198
    TRIAL :  cpu time     27.9015: real time     28.1405
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0810: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time     30.2978: real time     30.6021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7411907E+01  (-0.9650323E-01)
 number of electron       9.0000000 magnetization      -0.0000200
 augmentation part       -0.1284961 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.24899202
  -exchange      EXHF   =        19.70906946
  -V(xc)+E(xc)   XCENC  =       -50.29688388
  PAW double counting   =       250.50566613     -189.94647569
  entropy T*S    EENTRO =         0.00017470
  eigenvalues    EBANDS =       -30.42914083
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.41190673 eV

  energy without entropy =       -7.41208142  energy(sigma->0) =       -7.41196496
  exchange ACFDT corr.  =        -0.00824478  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5567: real time      0.5615
    SETDIJ:  cpu time      1.2139: real time      1.2190
    TRIAL :  cpu time     27.8573: real time     28.0728
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0808: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time     29.7106: real time     29.9369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8966214E-01  (-0.1223463E+00)
 number of electron       9.0000000 magnetization      -0.0000183
 augmentation part       -0.1115982 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.13020960
  -exchange      EXHF   =        19.71556305
  -V(xc)+E(xc)   XCENC  =       -50.28140757
  PAW double counting   =       367.12199044     -306.55133788
  entropy T*S    EENTRO =         0.00267085
  eigenvalues    EBANDS =       -30.67302414
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.50156887 eV

  energy without entropy =       -7.50423972  energy(sigma->0) =       -7.50245916
  exchange ACFDT corr.  =        -0.00578307  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5568: real time      0.5613
    SETDIJ:  cpu time      1.2157: real time      1.2213
    TRIAL :  cpu time     27.8521: real time     28.0668
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0804: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time     29.7069: real time     29.9326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097437E+00  (-0.1100200E+00)
 number of electron       9.0000000 magnetization      -0.0000157
 augmentation part       -0.0940053 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.98125861
  -exchange      EXHF   =        19.72507886
  -V(xc)+E(xc)   XCENC  =       -50.26079724
  PAW double counting   =       720.80532579     -660.22018239
  entropy T*S    EENTRO =         0.00478848
  eigenvalues    EBANDS =       -30.97883196
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.61131257 eV

  energy without entropy =       -7.61610105  energy(sigma->0) =       -7.61290873
  exchange ACFDT corr.  =        -0.00293886  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5565: real time      0.5611
    SETDIJ:  cpu time      1.2131: real time      1.2186
    TRIAL :  cpu time     27.8335: real time     28.0426
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0807: real time      0.0816
    --------------------------------------------
      LOOP:  cpu time     29.6853: real time     29.9054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9819489E-01  (-0.9100273E-01)
 number of electron       9.0000000 magnetization      -0.0000124
 augmentation part       -0.0778471 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.89430940
  -exchange      EXHF   =        19.73622562
  -V(xc)+E(xc)   XCENC  =       -50.24217053
  PAW double counting   =      1560.35829116    -1499.76144684
  entropy T*S    EENTRO =         0.00626689
  eigenvalues    EBANDS =       -31.20756809
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.70950746 eV

  energy without entropy =       -7.71577435  energy(sigma->0) =       -7.71159642
  exchange ACFDT corr.  =        -0.00070260  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5563: real time      0.5611
    SETDIJ:  cpu time      1.2120: real time      1.2173
    TRIAL :  cpu time     27.7352: real time     27.9489
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0803: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time     29.5856: real time     29.8103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8219228E-01  (-0.7520590E-01)
 number of electron       9.0000000 magnetization      -0.0000083
 augmentation part       -0.0637391 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -328.91284289
  -exchange      EXHF   =        19.74762084
  -V(xc)+E(xc)   XCENC  =       -50.22940787
  PAW double counting   =      3186.95810865    -3126.35521114
  entropy T*S    EENTRO =         0.00717621
  eigenvalues    EBANDS =       -31.30291636
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.79169974 eV

  energy without entropy =       -7.79887595  energy(sigma->0) =       -7.79409181
  exchange ACFDT corr.  =         0.00076624  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5590
    SETDIJ:  cpu time      1.2099: real time      1.2157
    TRIAL :  cpu time     27.6512: real time     27.8615
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0813: real time      0.0822
    --------------------------------------------
      LOOP:  cpu time     29.4985: real time     29.7202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6832356E-01  (-0.6083292E-01)
 number of electron       9.0000000 magnetization      -0.0000040
 augmentation part       -0.0514785 magnetization       0.0000061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.00972032
  -exchange      EXHF   =        19.75730739
  -V(xc)+E(xc)   XCENC  =       -50.22334730
  PAW double counting   =      5860.50422447    -5799.90118422
  entropy T*S    EENTRO =         0.00766357
  eigenvalues    EBANDS =       -31.29116167
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.86002330 eV

  energy without entropy =       -7.86768688  energy(sigma->0) =       -7.86257783
  exchange ACFDT corr.  =         0.00163374  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5592
    SETDIJ:  cpu time      1.2104: real time      1.2161
    TRIAL :  cpu time     27.6494: real time     27.8567
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0803: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time     29.4961: real time     29.7151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5484556E-01  (-0.4654765E-01)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0406222 magnetization       0.0000078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.12284116
  -exchange      EXHF   =        19.76374894
  -V(xc)+E(xc)   XCENC  =       -50.22252450
  PAW double counting   =      9759.96506222    -9699.36605179
  entropy T*S    EENTRO =         0.00785704
  eigenvalues    EBANDS =       -31.23660829
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.91486887 eV

  energy without entropy =       -7.92272591  energy(sigma->0) =       -7.91748788
  exchange ACFDT corr.  =         0.00209228  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5528: real time      0.5573
    SETDIJ:  cpu time      1.2121: real time      1.2172
    TRIAL :  cpu time     27.5746: real time     27.7907
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0801: real time      0.0809
    --------------------------------------------
      LOOP:  cpu time     29.4212: real time     29.6478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4138426E-01  (-0.3341585E-01)
 number of electron       9.0000000 magnetization       0.0000026
 augmentation part       -0.0308916 magnetization       0.0000084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.20202380
  -exchange      EXHF   =        19.76676792
  -V(xc)+E(xc)   XCENC  =       -50.22438484
  PAW double counting   =     14992.11572770   -14931.52244868
  entropy T*S    EENTRO =         0.00785438
  eigenvalues    EBANDS =       -31.19443062
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.95625313 eV

  energy without entropy =       -7.96410751  energy(sigma->0) =       -7.95887126
  exchange ACFDT corr.  =         0.00228389  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5587
    SETDIJ:  cpu time      1.2107: real time      1.2159
    TRIAL :  cpu time     27.6459: real time     27.8601
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0798: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time     29.4917: real time     29.7170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2926582E-01  (-0.2240495E-01)
 number of electron       9.0000000 magnetization       0.0000041
 augmentation part       -0.0223568 magnetization       0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.23187196
  -exchange      EXHF   =        19.76748187
  -V(xc)+E(xc)   XCENC  =       -50.22655896
  PAW double counting   =     21551.08382667   -21490.49579260
  entropy T*S    EENTRO =         0.00773051
  eigenvalues    EBANDS =       -31.18714049
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -7.98551895 eV

  energy without entropy =       -7.99324946  energy(sigma->0) =       -7.98809578
  exchange ACFDT corr.  =         0.00230714  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5586
    SETDIJ:  cpu time      1.2119: real time      1.2174
    TRIAL :  cpu time     27.6354: real time     27.8477
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0798: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time     29.4827: real time     29.7060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928613E-01  (-0.1377653E-01)
 number of electron       9.0000000 magnetization       0.0000048
 augmentation part       -0.0152978 magnetization       0.0000074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.23020528
  -exchange      EXHF   =        19.76746567
  -V(xc)+E(xc)   XCENC  =       -50.22776709
  PAW double counting   =     29150.65379918   -29090.06968474
  entropy T*S    EENTRO =         0.00754336
  eigenvalues    EBANDS =       -31.20282547
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.00480508 eV

  energy without entropy =       -8.01234844  energy(sigma->0) =       -8.00731953
  exchange ACFDT corr.  =         0.00223196  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5592
    SETDIJ:  cpu time      1.2098: real time      1.2150
    TRIAL :  cpu time     27.6467: real time     27.8596
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0796: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time     29.4926: real time     29.7164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1160188E-01  (-0.7597117E-02)
 number of electron       9.0000000 magnetization       0.0000050
 augmentation part       -0.0099069 magnetization       0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.22512658
  -exchange      EXHF   =        19.76772721
  -V(xc)+E(xc)   XCENC  =       -50.22798945
  PAW double counting   =     37116.20125390   -37055.61968140
  entropy T*S    EENTRO =         0.00733586
  eigenvalues    EBANDS =       -31.21681614
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01640696 eV

  energy without entropy =       -8.02374283  energy(sigma->0) =       -8.01885225
  exchange ACFDT corr.  =         0.00210807  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5547: real time      0.5591
    SETDIJ:  cpu time      1.2122: real time      1.2180
    TRIAL :  cpu time     27.6709: real time     27.8818
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0802: real time      0.0811
    --------------------------------------------
      LOOP:  cpu time     29.5199: real time     29.7419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6231534E-02  (-0.3722453E-02)
 number of electron       9.0000000 magnetization       0.0000049
 augmentation part       -0.0061086 magnetization       0.0000057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.23007773
  -exchange      EXHF   =        19.76834227
  -V(xc)+E(xc)   XCENC  =       -50.22789161
  PAW double counting   =     44558.04714574   -44497.46758988
  entropy T*S    EENTRO =         0.00713651
  eigenvalues    EBANDS =       -31.21658529
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02263850 eV

  energy without entropy =       -8.02977501  energy(sigma->0) =       -8.02501734
  exchange ACFDT corr.  =         0.00196943  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5548: real time      0.5593
    SETDIJ:  cpu time      1.2162: real time      1.2216
    TRIAL :  cpu time     27.6464: real time     27.8583
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0803: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time     29.4991: real time     29.7220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2962651E-02  (-0.1619544E-02)
 number of electron       9.0000000 magnetization       0.0000048
 augmentation part       -0.0036211 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.24062668
  -exchange      EXHF   =        19.76895367
  -V(xc)+E(xc)   XCENC  =       -50.22802001
  PAW double counting   =     50754.91621337   -50694.33830085
  entropy T*S    EENTRO =         0.00696051
  eigenvalues    EBANDS =       -31.20763929
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02560115 eV

  energy without entropy =       -8.03256166  energy(sigma->0) =       -8.02792132
  exchange ACFDT corr.  =         0.00183695  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5592
    SETDIJ:  cpu time      1.2152: real time      1.2204
    TRIAL :  cpu time     27.6321: real time     27.8419
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0810: real time      0.0818
    --------------------------------------------
      LOOP:  cpu time     29.4843: real time     29.7049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1239079E-02  (-0.6224949E-03)
 number of electron       9.0000000 magnetization       0.0000047
 augmentation part       -0.0021061 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.24845577
  -exchange      EXHF   =        19.76935433
  -V(xc)+E(xc)   XCENC  =       -50.22843115
  PAW double counting   =     55384.36239670   -55323.78599630
  entropy T*S    EENTRO =         0.00681309
  eigenvalues    EBANDS =       -31.19935069
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02684023 eV

  energy without entropy =       -8.03365332  energy(sigma->0) =       -8.02911126
  exchange ACFDT corr.  =         0.00172102  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5553: real time      0.5598
    SETDIJ:  cpu time      1.2101: real time      1.2152
    TRIAL :  cpu time     27.6588: real time     27.8700
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0804: real time      0.0812
    --------------------------------------------
      LOOP:  cpu time     29.5062: real time     29.7279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4551851E-03  (-0.2239979E-03)
 number of electron       9.0000000 magnetization       0.0000047
 augmentation part       -0.0012668 magnetization       0.0000039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.25049318
  -exchange      EXHF   =        19.76960019
  -V(xc)+E(xc)   XCENC  =       -50.22889406
  PAW double counting   =     58482.64832775   -58422.07306768
  entropy T*S    EENTRO =         0.00669360
  eigenvalues    EBANDS =       -31.19626366
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02729541 eV

  energy without entropy =       -8.03398902  energy(sigma->0) =       -8.02952661
  exchange ACFDT corr.  =         0.00162477  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5593
    SETDIJ:  cpu time      1.2108: real time      1.2162
    TRIAL :  cpu time     27.6544: real time     27.8688
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0808: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time     29.5027: real time     29.7280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1601970E-03  (-0.9427400E-04)
 number of electron       9.0000000 magnetization       0.0000046
 augmentation part       -0.0008613 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.24889299
  -exchange      EXHF   =        19.76982233
  -V(xc)+E(xc)   XCENC  =       -50.22921759
  PAW double counting   =     60303.63588582   -60243.06127249
  entropy T*S    EENTRO =         0.00659879
  eigenvalues    EBANDS =       -31.19715644
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02745561 eV

  energy without entropy =       -8.03405440  energy(sigma->0) =       -8.02965521
  exchange ACFDT corr.  =         0.00154736  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5585
    SETDIJ:  cpu time      1.2115: real time      1.2170
    TRIAL :  cpu time     27.6636: real time     27.8740
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0810: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time     29.5116: real time     29.7332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7101831E-04  (-0.5542360E-04)
 number of electron       9.0000000 magnetization       0.0000044
 augmentation part       -0.0007165 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.24664747
  -exchange      EXHF   =        19.77006529
  -V(xc)+E(xc)   XCENC  =       -50.22938220
  PAW double counting   =     61216.36240762   -61155.78821696
  entropy T*S    EENTRO =         0.00652464
  eigenvalues    EBANDS =       -31.19903383
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02752663 eV

  energy without entropy =       -8.03405127  energy(sigma->0) =       -8.02970151
  exchange ACFDT corr.  =         0.00148631  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5593
    SETDIJ:  cpu time      1.2111: real time      1.2163
    TRIAL :  cpu time     27.5955: real time     27.8067
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0809: real time      0.0819
    --------------------------------------------
      LOOP:  cpu time     29.4437: real time     29.6658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4632022E-04  (-0.3978269E-04)
 number of electron       9.0000000 magnetization       0.0000042
 augmentation part       -0.0007108 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.24512199
  -exchange      EXHF   =        19.77031204
  -V(xc)+E(xc)   XCENC  =       -50.22945247
  PAW double counting   =     61560.25110454   -61499.67706067
  entropy T*S    EENTRO =         0.00646724
  eigenvalues    EBANDS =       -31.20056118
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02757295 eV

  energy without entropy =       -8.03404019  energy(sigma->0) =       -8.02972869
  exchange ACFDT corr.  =         0.00143880  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5592
    SETDIJ:  cpu time      1.2123: real time      1.2175
    TRIAL :  cpu time     27.5428: real time     27.7502
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0805: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time     29.3914: real time     29.6100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3523508E-04  (-0.2862004E-04)
 number of electron       9.0000000 magnetization       0.0000039
 augmentation part       -0.0007668 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.24450672
  -exchange      EXHF   =        19.77054146
  -V(xc)+E(xc)   XCENC  =       -50.22948259
  PAW double counting   =     61596.75933627   -61536.18533873
  entropy T*S    EENTRO =         0.00642310
  eigenvalues    EBANDS =       -31.20130725
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02760818 eV

  energy without entropy =       -8.03403128  energy(sigma->0) =       -8.02974922
  exchange ACFDT corr.  =         0.00140215  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5590
    SETDIJ:  cpu time      1.2099: real time      1.2153
    TRIAL :  cpu time     27.6030: real time     27.8123
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0809: real time      0.0817
    --------------------------------------------
      LOOP:  cpu time     29.4498: real time     29.6701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2591696E-04  (-0.1958110E-04)
 number of electron       9.0000000 magnetization       0.0000036
 augmentation part       -0.0008418 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.24447914
  -exchange      EXHF   =        19.77074488
  -V(xc)+E(xc)   XCENC  =       -50.22949740
  PAW double counting   =     61495.23957083   -61434.66558628
  entropy T*S    EENTRO =         0.00638932
  eigenvalues    EBANDS =       -31.20149222
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02763410 eV

  energy without entropy =       -8.03402342  energy(sigma->0) =       -8.02976387
  exchange ACFDT corr.  =         0.00137404  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5593
    SETDIJ:  cpu time      1.2105: real time      1.2160
    TRIAL :  cpu time     27.6538: real time     27.8647
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0806: real time      0.0815
    --------------------------------------------
      LOOP:  cpu time     29.5007: real time     29.7233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1793903E-04  (-0.1273255E-04)
 number of electron       9.0000000 magnetization       0.0000032
 augmentation part       -0.0009141 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.24465670
  -exchange      EXHF   =        19.77092111
  -V(xc)+E(xc)   XCENC  =       -50.22950436
  PAW double counting   =     61348.92191520   -61288.34788796
  entropy T*S    EENTRO =         0.00636359
  eigenvalues    EBANDS =       -31.20151079
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02765204 eV

  energy without entropy =       -8.03401562  energy(sigma->0) =       -8.02977323
  exchange ACFDT corr.  =         0.00135256  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5591
    SETDIJ:  cpu time      1.2125: real time      1.2177
    TRIAL :  cpu time     27.6648: real time     27.8746
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0805: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time     29.5139: real time     29.7345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1183322E-04  (-0.8018996E-05)
 number of electron       9.0000000 magnetization       0.0000029
 augmentation part       -0.0009746 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.24482979
  -exchange      EXHF   =        19.77107118
  -V(xc)+E(xc)   XCENC  =       -50.22950584
  PAW double counting   =     61204.41012831   -61143.83604559
  entropy T*S    EENTRO =         0.00634404
  eigenvalues    EBANDS =       -31.20152786
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02766387 eV

  energy without entropy =       -8.03400791  energy(sigma->0) =       -8.02977855
  exchange ACFDT corr.  =         0.00133620  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5592
    SETDIJ:  cpu time      1.2110: real time      1.2163
    TRIAL :  cpu time     27.6431: real time     27.8531
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     27.5868: real time     27.7966
    CHARGE:  cpu time      0.0802: real time      0.0810
    --------------------------------------------
      LOOP:  cpu time     57.0770: real time     57.5080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7579729E-05  (-0.5009066E-05)
 number of electron       9.0000000 magnetization       0.0000027
 augmentation part       -0.0010213 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       161.07078592
  -Hartree energ DENC   =      -329.24493512
  -exchange      EXHF   =        19.77130384
  -V(xc)+E(xc)   XCENC  =       -50.22950377
  PAW double counting   =     61082.01453174   -61021.44044148
  entropy T*S    EENTRO =         0.00632925
  eigenvalues    EBANDS =       -31.20154668
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02767145 eV

  energy without entropy =       -8.03400070  energy(sigma->0) =       -8.02978120
  exchange ACFDT corr.  =         0.00132377  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.0064


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1081       2 -70.9639       3 -71.1081
 
 
 
 E-fermi :   1.9522     XC(G=0):  -4.3891     alpha+bet : -7.1006

 Fermi energy:         1.9521709254

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6578      1.00000
      2      -9.6074      1.00000
      3      -6.3447      1.00000
      4      -2.1708      1.00000
      5       2.4331     -0.00179
      6       4.8299     -0.00000
      7       5.1605     -0.00000
      8       9.1372      0.00000
      9       9.3737      0.00000
     10      15.0986      0.00000
     11      15.0993      0.00000
     12      15.2308      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0474      1.00000
      2      -8.9921      1.00000
      3      -5.7188      1.00000
      4      -1.5499      1.00000
      5       2.9559     -0.00000
      6       5.3298     -0.00000
      7       5.6568     -0.00000
      8       9.2762      0.00000
      9       9.7754      0.00000
     10      10.1104      0.00000
     11      11.3361      0.00000
     12      12.3736      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.0474      1.00000
      2      -8.9921      1.00000
      3      -5.7188      1.00000
      4      -1.5499      1.00000
      5       2.9559     -0.00000
      6       5.3298     -0.00000
      7       5.6568     -0.00000
      8       9.2762      0.00000
      9       9.7754      0.00000
     10      10.1104      0.00000
     11      11.3361      0.00000
     12      12.3736      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.0474      1.00000
      2      -8.9921      1.00000
      3      -5.7188      1.00000
      4      -1.5499      1.00000
      5       2.9559     -0.00000
      6       5.3298     -0.00000
      7       5.6568     -0.00000
      8       9.2762      0.00000
      9       9.7754      0.00000
     10      10.1104      0.00000
     11      11.3361      0.00000
     12      12.3736      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.2147      1.00000
      2      -7.1429      1.00000
      3      -3.8442      1.00000
      4       0.2724      1.00000
      5       3.4925     -0.00000
      6       4.6667     -0.00000
      7       5.6703     -0.00000
      8       6.9022     -0.00000
      9       7.2048     -0.00000
     10       8.4619      0.00000
     11      10.4568      0.00000
     12      11.0084      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2147      1.00000
      2      -7.1429      1.00000
      3      -3.8442      1.00000
      4       0.2724      1.00000
      5       3.4925     -0.00000
      6       4.6667     -0.00000
      7       5.6703     -0.00000
      8       6.9022     -0.00000
      9       7.2048     -0.00000
     10       8.4619      0.00000
     11      10.4568      0.00000
     12      11.0084      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2147      1.00000
      2      -7.1429      1.00000
      3      -3.8442      1.00000
      4       0.2724      1.00000
      5       3.4925     -0.00000
      6       4.6667     -0.00000
      7       5.6703     -0.00000
      8       6.9022     -0.00000
      9       7.2048     -0.00000
     10       8.4619      0.00000
     11      10.4568      0.00000
     12      11.0084      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1508      1.00000
      2      -4.0665      1.00000
      3      -1.9516      1.00000
      4      -0.7594      1.00000
      5       0.5131      1.00000
      6       3.2531     -0.00000
      7       3.7428     -0.00000
      8       6.8701     -0.00000
      9       7.5294     -0.00000
     10       9.3324      0.00000
     11       9.4832      0.00000
     12      11.1391      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.1508      1.00000
      2      -4.0665      1.00000
      3      -1.9516      1.00000
      4      -0.7594      1.00000
      5       0.5131      1.00000
      6       3.2531     -0.00000
      7       3.7428     -0.00000
      8       6.8701     -0.00000
      9       7.5294     -0.00000
     10       9.3324      0.00000
     11       9.4832      0.00000
     12      11.1391      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.1508      1.00000
      2      -4.0665      1.00000
      3      -1.9516      1.00000
      4      -0.7593      1.00000
      5       0.5131      1.00000
      6       3.2532     -0.00000
      7       3.7428     -0.00000
      8       6.8701     -0.00000
      9       7.5294     -0.00000
     10       9.3324      0.00000
     11       9.4832      0.00000
     12      11.1391      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.8262      1.00000
      2      -7.7599      1.00000
      3      -4.4672      1.00000
      4      -0.3146      1.00000
      5       3.9511     -0.00000
      6       6.1384     -0.00000
      7       6.5061     -0.00000
      8       7.1506     -0.00000
      9       7.3076     -0.00000
     10       8.4636      0.00000
     11       9.1363      0.00000
     12      10.4582      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.8262      1.00000
      2      -7.7599      1.00000
      3      -4.4672      1.00000
      4      -0.3146      1.00000
      5       3.9511     -0.00000
      6       6.1384     -0.00000
      7       6.5061     -0.00000
      8       7.1506     -0.00000
      9       7.3076     -0.00000
     10       8.4636      0.00000
     11       9.1363      0.00000
     12      10.4563      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.8262      1.00000
      2      -7.7599      1.00000
      3      -4.4672      1.00000
      4      -0.3146      1.00000
      5       3.9511     -0.00000
      6       6.1384     -0.00000
      7       6.5061     -0.00000
      8       7.1506     -0.00000
      9       7.3076     -0.00000
     10       8.4636      0.00000
     11       9.1363      0.00000
     12      10.4668      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -5.2943      1.00000
      3      -2.0168      1.00000
      4       1.0486      1.00000
      5       2.2704     -0.02371
      6       3.3410     -0.00000
      7       5.0946     -0.00000
      8       6.1178     -0.00000
      9       6.5371     -0.00000
     10       7.4708     -0.00000
     11       8.5160      0.00000
     12       8.6895      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -5.2943      1.00000
      3      -2.0168      1.00000
      4       1.0486      1.00000
      5       2.2704     -0.02371
      6       3.3410     -0.00000
      7       5.0946     -0.00000
      8       6.1178     -0.00000
      9       6.5371     -0.00000
     10       7.4708     -0.00000
     11       8.5160      0.00000
     12       8.6895      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -5.2943      1.00000
      3      -2.0168      1.00000
      4       1.0486      1.00000
      5       2.2704     -0.02371
      6       3.3410     -0.00000
      7       5.0946     -0.00000
      8       6.1178     -0.00000
      9       6.5372     -0.00000
     10       7.4708     -0.00000
     11       8.5160      0.00000
     12       8.6895      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -5.2943      1.00000
      3      -2.0168      1.00000
      4       1.0486      1.00000
      5       2.2704     -0.02371
      6       3.3410     -0.00000
      7       5.0946     -0.00000
      8       6.1178     -0.00000
      9       6.5371     -0.00000
     10       7.4708     -0.00000
     11       8.5160      0.00000
     12       8.6895      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -5.2943      1.00000
      3      -2.0168      1.00000
      4       1.0486      1.00000
      5       2.2704     -0.02371
      6       3.3410     -0.00000
      7       5.0946     -0.00000
      8       6.1178     -0.00000
      9       6.5372     -0.00000
     10       7.4708     -0.00000
     11       8.5160      0.00000
     12       8.6895      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -5.2943      1.00000
      3      -2.0168      1.00000
      4       1.0486      1.00000
      5       2.2704     -0.02371
      6       3.3410     -0.00000
      7       5.0946     -0.00000
      8       6.1178     -0.00000
      9       6.5371     -0.00000
     10       7.4708     -0.00000
     11       8.5160      0.00000
     12       8.6895      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.7202      1.00000
      2      -3.6935      1.00000
      3      -1.9399      1.00000
      4      -1.2763      1.00000
      5       1.5204      1.00475
      6       2.0676      0.09293
      7       4.6443     -0.00000
      8       5.5822     -0.00000
      9       5.7281     -0.00000
     10       6.8046     -0.00000
     11       9.1911      0.00000
     12       9.5652      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7202      1.00000
      2      -3.6935      1.00000
      3      -1.9399      1.00000
      4      -1.2763      1.00000
      5       1.5204      1.00475
      6       2.0676      0.09297
      7       4.6443     -0.00000
      8       5.5822     -0.00000
      9       5.7281     -0.00000
     10       6.8046     -0.00000
     11       9.1911      0.00000
     12       9.5652      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7202      1.00000
      2      -3.6935      1.00000
      3      -1.9399      1.00000
      4      -1.2763      1.00000
      5       1.5204      1.00475
      6       2.0676      0.09277
      7       4.6443     -0.00000
      8       5.5822     -0.00000
      9       5.7280     -0.00000
     10       6.8046     -0.00000
     11       9.1911      0.00000
     12       9.5652      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.3188      1.00000
      2      -2.2585      1.00000
      3      -0.2240      1.00000
      4      -0.1143      1.00000
      5       1.0573      1.00000
      6       1.6820      1.03342
      7       2.8354     -0.00000
      8       4.9240     -0.00000
      9       5.4450     -0.00000
     10       5.6518     -0.00000
     11       8.2846      0.00000
     12       8.8038      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.3187      1.00000
      2      -2.2585      1.00000
      3      -0.2240      1.00000
      4      -0.1143      1.00000
      5       1.0573      1.00000
      6       1.6820      1.03342
      7       2.8354     -0.00000
      8       4.9240     -0.00000
      9       5.4450     -0.00000
     10       5.6518     -0.00000
     11       8.2846      0.00000
     12       8.8037      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.3187      1.00000
      2      -2.2585      1.00000
      3      -0.2240      1.00000
      4      -0.1143      1.00000
      5       1.0573      1.00000
      6       1.6820      1.03342
      7       2.8354     -0.00000
      8       4.9240     -0.00000
      9       5.4450     -0.00000
     10       5.6518     -0.00000
     11       8.2846      0.00000
     12       8.8037      0.00000
 Fermi energy:         1.9521709254

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6577      1.00000
      2      -9.6074      1.00000
      3      -6.3447      1.00000
      4      -2.1707      1.00000
      5       2.4331     -0.00179
      6       4.8299     -0.00000
      7       5.1605     -0.00000
      8       9.1372      0.00000
      9       9.3737      0.00000
     10      15.0986      0.00000
     11      15.0998      0.00000
     12      15.2308      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0474      1.00000
      2      -8.9920      1.00000
      3      -5.7188      1.00000
      4      -1.5499      1.00000
      5       2.9559     -0.00000
      6       5.3298     -0.00000
      7       5.6568     -0.00000
      8       9.2762      0.00000
      9       9.7754      0.00000
     10      10.1104      0.00000
     11      11.3361      0.00000
     12      12.3736      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.0474      1.00000
      2      -8.9920      1.00000
      3      -5.7188      1.00000
      4      -1.5499      1.00000
      5       2.9559     -0.00000
      6       5.3298     -0.00000
      7       5.6568     -0.00000
      8       9.2762      0.00000
      9       9.7754      0.00000
     10      10.1104      0.00000
     11      11.3361      0.00000
     12      12.3736      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.0474      1.00000
      2      -8.9920      1.00000
      3      -5.7188      1.00000
      4      -1.5499      1.00000
      5       2.9559     -0.00000
      6       5.3298     -0.00000
      7       5.6568     -0.00000
      8       9.2762      0.00000
      9       9.7754      0.00000
     10      10.1104      0.00000
     11      11.3361      0.00000
     12      12.3736      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.2147      1.00000
      2      -7.1429      1.00000
      3      -3.8442      1.00000
      4       0.2724      1.00000
      5       3.4925     -0.00000
      6       4.6667     -0.00000
      7       5.6703     -0.00000
      8       6.9022     -0.00000
      9       7.2048     -0.00000
     10       8.4619      0.00000
     11      10.4568      0.00000
     12      10.9775      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2147      1.00000
      2      -7.1429      1.00000
      3      -3.8442      1.00000
      4       0.2724      1.00000
      5       3.4925     -0.00000
      6       4.6667     -0.00000
      7       5.6703     -0.00000
      8       6.9022     -0.00000
      9       7.2048     -0.00000
     10       8.4619      0.00000
     11      10.4568      0.00000
     12      10.9776      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2147      1.00000
      2      -7.1429      1.00000
      3      -3.8442      1.00000
      4       0.2724      1.00000
      5       3.4925     -0.00000
      6       4.6667     -0.00000
      7       5.6703     -0.00000
      8       6.9022     -0.00000
      9       7.2048     -0.00000
     10       8.4619      0.00000
     11      10.4568      0.00000
     12      10.9776      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1508      1.00000
      2      -4.0665      1.00000
      3      -1.9516      1.00000
      4      -0.7593      1.00000
      5       0.5131      1.00000
      6       3.2531     -0.00000
      7       3.7428     -0.00000
      8       6.8701     -0.00000
      9       7.5294     -0.00000
     10       9.3324      0.00000
     11       9.4832      0.00000
     12      11.1391      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.1508      1.00000
      2      -4.0665      1.00000
      3      -1.9516      1.00000
      4      -0.7593      1.00000
      5       0.5131      1.00000
      6       3.2531     -0.00000
      7       3.7428     -0.00000
      8       6.8701     -0.00000
      9       7.5294     -0.00000
     10       9.3324      0.00000
     11       9.4832      0.00000
     12      11.1391      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.1508      1.00000
      2      -4.0665      1.00000
      3      -1.9516      1.00000
      4      -0.7593      1.00000
      5       0.5131      1.00000
      6       3.2531     -0.00000
      7       3.7428     -0.00000
      8       6.8701     -0.00000
      9       7.5294     -0.00000
     10       9.3324      0.00000
     11       9.4832      0.00000
     12      11.1390      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.8262      1.00000
      2      -7.7599      1.00000
      3      -4.4672      1.00000
      4      -0.3146      1.00000
      5       3.9511     -0.00000
      6       6.1386     -0.00000
      7       6.5060     -0.00000
      8       7.1507     -0.00000
      9       7.3075     -0.00000
     10       8.4636      0.00000
     11       9.1363      0.00000
     12      10.4450      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.8262      1.00000
      2      -7.7599      1.00000
      3      -4.4672      1.00000
      4      -0.3146      1.00000
      5       3.9511     -0.00000
      6       6.1386     -0.00000
      7       6.5060     -0.00000
      8       7.1507     -0.00000
      9       7.3075     -0.00000
     10       8.4636      0.00000
     11       9.1363      0.00000
     12      10.4450      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.8262      1.00000
      2      -7.7599      1.00000
      3      -4.4672      1.00000
      4      -0.3146      1.00000
      5       3.9511     -0.00000
      6       6.1386     -0.00000
      7       6.5060     -0.00000
      8       7.1507     -0.00000
      9       7.3075     -0.00000
     10       8.4636      0.00000
     11       9.1363      0.00000
     12      10.4450      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -5.2943      1.00000
      3      -2.0168      1.00000
      4       1.0486      1.00000
      5       2.2704     -0.02372
      6       3.3410     -0.00000
      7       5.0946     -0.00000
      8       6.1178     -0.00000
      9       6.5371     -0.00000
     10       7.4708     -0.00000
     11       8.5160      0.00000
     12       8.6895      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -5.2943      1.00000
      3      -2.0168      1.00000
      4       1.0486      1.00000
      5       2.2704     -0.02371
      6       3.3411     -0.00000
      7       5.0946     -0.00000
      8       6.1178     -0.00000
      9       6.5371     -0.00000
     10       7.4708     -0.00000
     11       8.5160      0.00000
     12       8.6895      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -5.2943      1.00000
      3      -2.0168      1.00000
      4       1.0486      1.00000
      5       2.2704     -0.02372
      6       3.3410     -0.00000
      7       5.0946     -0.00000
      8       6.1178     -0.00000
      9       6.5371     -0.00000
     10       7.4708     -0.00000
     11       8.5160      0.00000
     12       8.6895      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -5.2943      1.00000
      3      -2.0168      1.00000
      4       1.0486      1.00000
      5       2.2704     -0.02371
      6       3.3410     -0.00000
      7       5.0946     -0.00000
      8       6.1178     -0.00000
      9       6.5371     -0.00000
     10       7.4708     -0.00000
     11       8.5160      0.00000
     12       8.6895      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -5.2943      1.00000
      3      -2.0168      1.00000
      4       1.0486      1.00000
      5       2.2704     -0.02372
      6       3.3410     -0.00000
      7       5.0946     -0.00000
      8       6.1178     -0.00000
      9       6.5371     -0.00000
     10       7.4708     -0.00000
     11       8.5160      0.00000
     12       8.6895      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.3796      1.00000
      2      -5.2943      1.00000
      3      -2.0168      1.00000
      4       1.0486      1.00000
      5       2.2704     -0.02371
      6       3.3411     -0.00000
      7       5.0946     -0.00000
      8       6.1178     -0.00000
      9       6.5371     -0.00000
     10       7.4708     -0.00000
     11       8.5160      0.00000
     12       8.6895      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.7202      1.00000
      2      -3.6935      1.00000
      3      -1.9399      1.00000
      4      -1.2763      1.00000
      5       1.5204      1.00475
      6       2.0676      0.09286
      7       4.6443     -0.00000
      8       5.5822     -0.00000
      9       5.7280     -0.00000
     10       6.8046     -0.00000
     11       9.1911      0.00000
     12       9.5652      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7202      1.00000
      2      -3.6935      1.00000
      3      -1.9399      1.00000
      4      -1.2763      1.00000
      5       1.5204      1.00475
      6       2.0676      0.09284
      7       4.6443     -0.00000
      8       5.5822     -0.00000
      9       5.7280     -0.00000
     10       6.8046     -0.00000
     11       9.1911      0.00000
     12       9.5652      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7202      1.00000
      2      -3.6935      1.00000
      3      -1.9399      1.00000
      4      -1.2763      1.00000
      5       1.5204      1.00475
      6       2.0676      0.09294
      7       4.6443     -0.00000
      8       5.5822     -0.00000
      9       5.7280     -0.00000
     10       6.8046     -0.00000
     11       9.1911      0.00000
     12       9.5652      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.3187      1.00000
      2      -2.2585      1.00000
      3      -0.2240      1.00000
      4      -0.1143      1.00000
      5       1.0573      1.00000
      6       1.6820      1.03342
      7       2.8354     -0.00000
      8       4.9240     -0.00000
      9       5.4450     -0.00000
     10       5.6518     -0.00000
     11       8.2846      0.00000
     12       8.8038      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.3187      1.00000
      2      -2.2585      1.00000
      3      -0.2240      1.00000
      4      -0.1143      1.00000
      5       1.0573      1.00000
      6       1.6821      1.03342
      7       2.8354     -0.00000
      8       4.9240     -0.00000
      9       5.4450     -0.00000
     10       5.6518     -0.00000
     11       8.2846      0.00000
     12       8.8038      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.3187      1.00000
      2      -2.2585      1.00000
      3      -0.2240      1.00000
      4      -0.1143      1.00000
      5       1.0573      1.00000
      6       1.6821      1.03342
      7       2.8354     -0.00000
      8       4.9240     -0.00000
      9       5.4450     -0.00000
     10       5.6518     -0.00000
     11       8.2846      0.00000
     12       8.8038      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
  8.108  13.843  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 13.843  23.628  -0.000  -0.005  -0.000  -0.000  -0.016  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.003  -0.005  -0.000   1.879   0.000  -0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.792   0.000   0.000
 -0.009  -0.016  -0.000   5.474   0.000   0.000  15.801   0.000
 -0.000  -0.000   0.000   0.000   5.471   0.000   0.000  15.792
 pseudopotential strength for first ion, spin component:           2
  8.108  13.843   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.843  23.628   0.000  -0.005   0.000   0.000  -0.016   0.000
  0.000   0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.003  -0.005  -0.000   1.879  -0.000  -0.000   5.474  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
  0.000   0.000   5.471  -0.000   0.000  15.792  -0.000   0.000
 -0.009  -0.016  -0.000   5.474  -0.000  -0.000  15.801  -0.000
  0.000   0.000   0.000  -0.000   5.471   0.000  -0.000  15.792
 total augmentation occupancy for first ion, spin component:           1
114.859 -61.358  -0.000   0.137  -0.000   0.000  -0.060   0.000
-61.358  32.779   0.000  -0.082   0.000  -0.000   0.033  -0.000
 -0.000   0.000   2.198   0.000  -0.000  -0.340  -0.000   0.000
  0.137  -0.082   0.000   1.631   0.000  -0.000  -0.252  -0.000
 -0.000   0.000  -0.000   0.000   2.198   0.000  -0.000  -0.340
  0.000  -0.000  -0.340  -0.000   0.000   0.053   0.000  -0.000
 -0.060   0.033  -0.000  -0.252  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.340  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     17.9227: real time     18.0403
    FORNL :  cpu time      0.2431: real time      0.2467
    FORCOR:  cpu time      1.7812: real time      1.7910
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.503E-05 -.202E-04 0.121E+03   -.923E-13 -.547E-13 -.119E+03   0.522E-05 0.210E-04 -.155E+01
   0.119E-05 0.975E-06 0.100E-04   0.132E-12 0.829E-13 0.000E+00   -.157E-05 -.130E-05 -.896E-05
   0.187E-05 0.176E-04 -.121E+03   -.450E-13 -.287E-13 0.119E+03   -.166E-05 -.181E-04 0.155E+01
 -----------------------------------------------------------------------------------------------
   -.257E-05 -.206E-05 0.317E-04   -.554E-14 -.486E-15 0.000E+00   0.200E-05 0.164E-05 -.156E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000         0.000000      0.000000      0.240348
      2.85746      1.64976      2.33311        -0.000000     -0.000000     -0.000053
      0.00000      0.00000      4.66621         0.000000     -0.000000     -0.240295
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.000017


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.02767145 eV

  energy  without entropy=       -8.03400070  energy(sigma->0) =       -8.02978120
 


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


    POTLOK:  cpu time      1.7820: real time      1.7921


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.279E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.9304: real time      1.1122
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0148: real time      0.0149
    POTLOK:  cpu time      1.7832: real time      1.7942
    EDDIAG:  cpu time     27.5582: real time     27.7658
    CHARGE:  cpu time      0.0785: real time      0.0794
 writing wavefunctions
     LOOP+:  cpu time    759.5877: real time    765.7299


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


    POTLOK:  cpu time      0.5538: real time      0.5589
    SETDIJ:  cpu time      1.2104: real time      1.2157
    TRIAL :  cpu time     25.8697: real time     26.0666
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0794: real time      0.0802
    --------------------------------------------
      LOOP:  cpu time     27.7167: real time     27.9254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5758207E-04  (-0.1232358E-02)
 number of electron       9.0000000 magnetization       0.0000009
 augmentation part       -0.0010480 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.45795953
  -Hartree energ DENC   =      -330.18203366
  -exchange      EXHF   =        19.78053931
  -V(xc)+E(xc)   XCENC  =       -50.22656840
  PAW double counting   =     60999.39873531   -60938.82575488
  entropy T*S    EENTRO =         0.00619650
  eigenvalues    EBANDS =       -31.66271378
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02772145 eV

  energy without entropy =       -8.03391795  energy(sigma->0) =       -8.02978695
  exchange ACFDT corr.  =         0.00126569  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5584
    SETDIJ:  cpu time      1.2091: real time      1.2147
    TRIAL :  cpu time     25.8779: real time     26.0747
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     27.7209: real time     27.9286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1011073E-02  (-0.9470300E-03)
 number of electron       9.0000000 magnetization       0.0000008
 augmentation part       -0.0010320 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.45795953
  -Hartree energ DENC   =      -330.36457772
  -exchange      EXHF   =        19.78245211
  -V(xc)+E(xc)   XCENC  =       -50.22588458
  PAW double counting   =     61005.44406981   -60944.87104809
  entropy T*S    EENTRO =         0.00616929
  eigenvalues    EBANDS =       -31.48379630
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02873253 eV

  energy without entropy =       -8.03490182  energy(sigma->0) =       -8.03078896
  exchange ACFDT corr.  =         0.00125137  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5583
    SETDIJ:  cpu time      1.2125: real time      1.2175
    TRIAL :  cpu time     25.8812: real time     26.0756
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0786: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time     27.7278: real time     27.9328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7104642E-03  (-0.4579270E-03)
 number of electron       9.0000000 magnetization       0.0000007
 augmentation part       -0.0010179 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.45795953
  -Hartree energ DENC   =      -330.54892991
  -exchange      EXHF   =        19.78450902
  -V(xc)+E(xc)   XCENC  =       -50.22513191
  PAW double counting   =     61012.81840614   -60952.24537746
  entropy T*S    EENTRO =         0.00614752
  eigenvalues    EBANDS =       -31.30294390
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02944299 eV

  energy without entropy =       -8.03559051  energy(sigma->0) =       -8.03149217
  exchange ACFDT corr.  =         0.00123428  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5583
    SETDIJ:  cpu time      1.2121: real time      1.2172
    TRIAL :  cpu time     25.8803: real time     26.0784
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0789: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time     27.7264: real time     27.9354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3406532E-03  (-0.2269844E-03)
 number of electron       9.0000000 magnetization       0.0000007
 augmentation part       -0.0010083 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.45795953
  -Hartree energ DENC   =      -330.64603002
  -exchange      EXHF   =        19.78579551
  -V(xc)+E(xc)   XCENC  =       -50.22464873
  PAW double counting   =     61015.26565319   -60954.69257926
  entropy T*S    EENTRO =         0.00613448
  eigenvalues    EBANDS =       -31.20797759
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02978364 eV

  energy without entropy =       -8.03591813  energy(sigma->0) =       -8.03182847
  exchange ACFDT corr.  =         0.00122085  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5586
    SETDIJ:  cpu time      1.2143: real time      1.2194
    TRIAL :  cpu time     25.8619: real time     26.0589
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0785: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time     27.7102: real time     27.9180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1743248E-03  (-0.1302656E-03)
 number of electron       9.0000000 magnetization       0.0000006
 augmentation part       -0.0010024 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.45795953
  -Hartree energ DENC   =      -330.65500614
  -exchange      EXHF   =        19.78619983
  -V(xc)+E(xc)   XCENC  =       -50.22448914
  PAW double counting   =     61011.65445798   -60951.08132355
  entropy T*S    EENTRO =         0.00612909
  eigenvalues    EBANDS =       -31.19978717
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02995797 eV

  energy without entropy =       -8.03608706  energy(sigma->0) =       -8.03200100
  exchange ACFDT corr.  =         0.00121300  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5588
    SETDIJ:  cpu time      1.2165: real time      1.2217
    TRIAL :  cpu time     25.8895: real time     26.0847
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time     27.7407: real time     27.9467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1046544E-03  (-0.8191480E-04)
 number of electron       9.0000000 magnetization       0.0000004
 augmentation part       -0.0009991 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.45795953
  -Hartree energ DENC   =      -330.61673567
  -exchange      EXHF   =        19.78603657
  -V(xc)+E(xc)   XCENC  =       -50.22454215
  PAW double counting   =     61004.29764347   -60943.72444382
  entropy T*S    EENTRO =         0.00612881
  eigenvalues    EBANDS =       -31.23800587
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03006262 eV

  energy without entropy =       -8.03619144  energy(sigma->0) =       -8.03210556
  exchange ACFDT corr.  =         0.00120988  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5584
    SETDIJ:  cpu time      1.2111: real time      1.2163
    TRIAL :  cpu time     25.9065: real time     26.1015
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0791: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time     27.7521: real time     27.9580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6550229E-04  (-0.4754771E-04)
 number of electron       9.0000000 magnetization       0.0000002
 augmentation part       -0.0009981 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.45795953
  -Hartree energ DENC   =      -330.57352574
  -exchange      EXHF   =        19.78569612
  -V(xc)+E(xc)   XCENC  =       -50.22466156
  PAW double counting   =     60995.86877570   -60935.29554245
  entropy T*S    EENTRO =         0.00613116
  eigenvalues    EBANDS =       -31.28085476
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03012813 eV

  energy without entropy =       -8.03625929  energy(sigma->0) =       -8.03217185
  exchange ACFDT corr.  =         0.00120981  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5595
    SETDIJ:  cpu time      1.2108: real time      1.2160
    TRIAL :  cpu time     25.8826: real time     26.0794
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time     27.7284: real time     27.9360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3822132E-04  (-0.3008268E-04)
 number of electron       9.0000000 magnetization       0.0000000
 augmentation part       -0.0009985 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.45795953
  -Hartree energ DENC   =      -330.54866091
  -exchange      EXHF   =        19.78543212
  -V(xc)+E(xc)   XCENC  =       -50.22475517
  PAW double counting   =     60987.74681343   -60927.17353997
  entropy T*S    EENTRO =         0.00613414
  eigenvalues    EBANDS =       -31.30544275
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03016635 eV

  energy without entropy =       -8.03630049  energy(sigma->0) =       -8.03221106
  exchange ACFDT corr.  =         0.00121120  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5534: real time      0.5581
    SETDIJ:  cpu time      1.2091: real time      1.2142
    TRIAL :  cpu time     25.8861: real time     26.0827
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     27.7288: real time     27.9361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2545470E-04  (-0.2121890E-04)
 number of electron       9.0000000 magnetization      -0.0000001
 augmentation part       -0.0009998 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.45795953
  -Hartree energ DENC   =      -330.54464574
  -exchange      EXHF   =        19.78532148
  -V(xc)+E(xc)   XCENC  =       -50.22479679
  PAW double counting   =     60980.50231370   -60919.92902211
  entropy T*S    EENTRO =         0.00613650
  eigenvalues    EBANDS =       -31.30935223
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03019180 eV

  energy without entropy =       -8.03632831  energy(sigma->0) =       -8.03223730
  exchange ACFDT corr.  =         0.00121289  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5588
    SETDIJ:  cpu time      1.2094: real time      1.2145
    TRIAL :  cpu time     25.8907: real time     26.0889
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0788: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time     27.7350: real time     27.9438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1804387E-04  (-0.1381974E-04)
 number of electron       9.0000000 magnetization      -0.0000002
 augmentation part       -0.0010017 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.45795953
  -Hartree energ DENC   =      -330.55229335
  -exchange      EXHF   =        19.78532514
  -V(xc)+E(xc)   XCENC  =       -50.22479912
  PAW double counting   =     60974.29023395   -60913.71697624
  entropy T*S    EENTRO =         0.00613780
  eigenvalues    EBANDS =       -31.30169246
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03020985 eV

  energy without entropy =       -8.03634765  energy(sigma->0) =       -8.03225578
  exchange ACFDT corr.  =         0.00121419  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5590
    SETDIJ:  cpu time      1.2088: real time      1.2145
    TRIAL :  cpu time     25.9044: real time     26.1010
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     27.7477: real time     27.9556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179697E-04  (-0.8765688E-05)
 number of electron       9.0000000 magnetization      -0.0000003
 augmentation part       -0.0010033 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.45795953
  -Hartree energ DENC   =      -330.56139580
  -exchange      EXHF   =        19.78537363
  -V(xc)+E(xc)   XCENC  =       -50.22478411
  PAW double counting   =     60968.65740628   -60908.08415169
  entropy T*S    EENTRO =         0.00613819
  eigenvalues    EBANDS =       -31.29266350
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03022164 eV

  energy without entropy =       -8.03635984  energy(sigma->0) =       -8.03226771
  exchange ACFDT corr.  =         0.00121486  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5589
    SETDIJ:  cpu time      1.2099: real time      1.2151
    TRIAL :  cpu time     25.8836: real time     26.0812
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     25.9359: real time     26.1380
    CHARGE:  cpu time      0.0781: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time     53.6640: real time     54.0745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7590301E-05  (-0.5490491E-05)
 number of electron       9.0000000 magnetization      -0.0000004
 augmentation part       -0.0010044 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       162.45795953
  -Hartree energ DENC   =      -330.56647900
  -exchange      EXHF   =        19.78543159
  -V(xc)+E(xc)   XCENC  =       -50.22476931
  PAW double counting   =     60963.84390113   -60903.27064968
  entropy T*S    EENTRO =         0.00613811
  eigenvalues    EBANDS =       -31.28764183
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03022923 eV

  energy without entropy =       -8.03636734  energy(sigma->0) =       -8.03227527
  exchange ACFDT corr.  =         0.00121501  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8055


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1138       2 -70.9629       3 -71.1067
 
 
 
 E-fermi :   1.9620     XC(G=0):  -4.3873     alpha+bet : -7.1006

 Fermi energy:         1.9619544671

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6791      1.00000
      2      -9.6180      1.00000
      3      -6.3361      1.00000
      4      -2.1684      1.00000
      5       2.4466     -0.00162
      6       4.8343     -0.00000
      7       5.1640     -0.00000
      8       9.1466      0.00000
      9       9.3726      0.00000
     10      15.0782      0.00000
     11      15.0795      0.00000
     12      15.2107      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0688      1.00000
      2      -9.0027      1.00000
      3      -5.7102      1.00000
      4      -1.5474      1.00000
      5       2.9687     -0.00000
      6       5.3341     -0.00000
      7       5.6604     -0.00000
      8       9.2670      0.00000
      9       9.7725      0.00000
     10      10.1115      0.00000
     11      11.3261      0.00000
     12      12.3532      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.0688      1.00000
      2      -9.0027      1.00000
      3      -5.7102      1.00000
      4      -1.5474      1.00000
      5       2.9687     -0.00000
      6       5.3341     -0.00000
      7       5.6604     -0.00000
      8       9.2670      0.00000
      9       9.7725      0.00000
     10      10.1115      0.00000
     11      11.3261      0.00000
     12      12.3532      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.0688      1.00000
      2      -9.0027      1.00000
      3      -5.7102      1.00000
      4      -1.5474      1.00000
      5       2.9687     -0.00000
      6       5.3341     -0.00000
      7       5.6604     -0.00000
      8       9.2670      0.00000
      9       9.7725      0.00000
     10      10.1115      0.00000
     11      11.3261      0.00000
     12      12.3532      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.2363      1.00000
      2      -7.1537      1.00000
      3      -3.8357      1.00000
      4       0.2749      1.00000
      5       3.4752     -0.00000
      6       4.6730     -0.00000
      7       5.6624     -0.00000
      8       6.9063     -0.00000
      9       7.2102     -0.00000
     10       8.4687      0.00000
     11      10.4363      0.00000
     12      10.9444      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2363      1.00000
      2      -7.1537      1.00000
      3      -3.8357      1.00000
      4       0.2749      1.00000
      5       3.4752     -0.00000
      6       4.6730     -0.00000
      7       5.6624     -0.00000
      8       6.9063     -0.00000
      9       7.2102     -0.00000
     10       8.4687      0.00000
     11      10.4363      0.00000
     12      10.9444      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2363      1.00000
      2      -7.1537      1.00000
      3      -3.8357      1.00000
      4       0.2749      1.00000
      5       3.4752     -0.00000
      6       4.6730     -0.00000
      7       5.6624     -0.00000
      8       6.9063     -0.00000
      9       7.2102     -0.00000
     10       8.4687      0.00000
     11      10.4363      0.00000
     12      10.9444      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1727      1.00000
      2      -4.0778      1.00000
      3      -1.9717      1.00000
      4      -0.7562      1.00000
      5       0.5058      1.00000
      6       3.2551     -0.00000
      7       3.7511     -0.00000
      8       6.8788     -0.00000
      9       7.5343      0.00000
     10       9.3339      0.00000
     11       9.4625      0.00000
     12      11.1280      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.1727      1.00000
      2      -4.0778      1.00000
      3      -1.9717      1.00000
      4      -0.7562      1.00000
      5       0.5058      1.00000
      6       3.2551     -0.00000
      7       3.7511     -0.00000
      8       6.8788     -0.00000
      9       7.5343      0.00000
     10       9.3339      0.00000
     11       9.4625      0.00000
     12      11.1280      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.1727      1.00000
      2      -4.0778      1.00000
      3      -1.9717      1.00000
      4      -0.7562      1.00000
      5       0.5058      1.00000
      6       3.2551     -0.00000
      7       3.7511     -0.00000
      8       6.8788     -0.00000
      9       7.5343      0.00000
     10       9.3339      0.00000
     11       9.4625      0.00000
     12      11.1280      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.8477      1.00000
      2      -7.7706      1.00000
      3      -4.4586      1.00000
      4      -0.3118      1.00000
      5       3.9620     -0.00000
      6       6.1357     -0.00000
      7       6.5016     -0.00000
      8       7.1366     -0.00000
      9       7.2981     -0.00000
     10       8.4516      0.00000
     11       9.1309      0.00000
     12      10.4647      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.8477      1.00000
      2      -7.7706      1.00000
      3      -4.4586      1.00000
      4      -0.3118      1.00000
      5       3.9620     -0.00000
      6       6.1358     -0.00000
      7       6.5016     -0.00000
      8       7.1366     -0.00000
      9       7.2981     -0.00000
     10       8.4516      0.00000
     11       9.1309      0.00000
     12      10.4633      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.8477      1.00000
      2      -7.7706      1.00000
      3      -4.4586      1.00000
      4      -0.3118      1.00000
      5       3.9620     -0.00000
      6       6.1358     -0.00000
      7       6.5016     -0.00000
      8       7.1366     -0.00000
      9       7.2981     -0.00000
     10       8.4516      0.00000
     11       9.1309      0.00000
     12      10.4714      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -5.3053      1.00000
      3      -2.0092      1.00000
      4       1.0310      1.00000
      5       2.2689     -0.02625
      6       3.3309     -0.00000
      7       5.0778     -0.00000
      8       6.1241     -0.00000
      9       6.5435     -0.00000
     10       7.4662      0.00000
     11       8.5203      0.00000
     12       8.6965      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -5.3053      1.00000
      3      -2.0092      1.00000
      4       1.0310      1.00000
      5       2.2689     -0.02625
      6       3.3309     -0.00000
      7       5.0778     -0.00000
      8       6.1241     -0.00000
      9       6.5435     -0.00000
     10       7.4662      0.00000
     11       8.5203      0.00000
     12       8.6965      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -5.3053      1.00000
      3      -2.0092      1.00000
      4       1.0310      1.00000
      5       2.2689     -0.02625
      6       3.3309     -0.00000
      7       5.0778     -0.00000
      8       6.1241     -0.00000
      9       6.5435     -0.00000
     10       7.4662      0.00000
     11       8.5203      0.00000
     12       8.6965      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -5.3053      1.00000
      3      -2.0092      1.00000
      4       1.0310      1.00000
      5       2.2689     -0.02625
      6       3.3309     -0.00000
      7       5.0778     -0.00000
      8       6.1241     -0.00000
      9       6.5435     -0.00000
     10       7.4662      0.00000
     11       8.5203      0.00000
     12       8.6965      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -5.3053      1.00000
      3      -2.0092      1.00000
      4       1.0310      1.00000
      5       2.2689     -0.02625
      6       3.3309     -0.00000
      7       5.0778     -0.00000
      8       6.1241     -0.00000
      9       6.5435     -0.00000
     10       7.4662      0.00000
     11       8.5203      0.00000
     12       8.6965      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -5.3053      1.00000
      3      -2.0092      1.00000
      4       1.0310      1.00000
      5       2.2689     -0.02625
      6       3.3309     -0.00000
      7       5.0778     -0.00000
      8       6.1241     -0.00000
      9       6.5435     -0.00000
     10       7.4662      0.00000
     11       8.5203      0.00000
     12       8.6965      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.7423      1.00000
      2      -3.7157      1.00000
      3      -1.9528      1.00000
      4      -1.2851      1.00000
      5       1.5281      1.00440
      6       2.0733      0.10233
      7       4.6287     -0.00000
      8       5.5853     -0.00000
      9       5.7267     -0.00000
     10       6.7965     -0.00000
     11       9.2066      0.00000
     12       9.5747      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7423      1.00000
      2      -3.7157      1.00000
      3      -1.9528      1.00000
      4      -1.2851      1.00000
      5       1.5281      1.00440
      6       2.0733      0.10235
      7       4.6287     -0.00000
      8       5.5853     -0.00000
      9       5.7267     -0.00000
     10       6.7965     -0.00000
     11       9.2066      0.00000
     12       9.5747      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7423      1.00000
      2      -3.7157      1.00000
      3      -1.9528      1.00000
      4      -1.2851      1.00000
      5       1.5280      1.00440
      6       2.0733      0.10226
      7       4.6287     -0.00000
      8       5.5853     -0.00000
      9       5.7267     -0.00000
     10       6.7965     -0.00000
     11       9.2066      0.00000
     12       9.5747      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.3407      1.00000
      2      -2.2700      1.00000
      3      -0.2426      1.00000
      4      -0.1359      1.00000
      5       1.0583      1.00000
      6       1.6705      1.02939
      7       2.8310     -0.00000
      8       4.9257     -0.00000
      9       5.4534     -0.00000
     10       5.6613     -0.00000
     11       8.2947      0.00000
     12       8.8088      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.3407      1.00000
      2      -2.2700      1.00000
      3      -0.2426      1.00000
      4      -0.1359      1.00000
      5       1.0583      1.00000
      6       1.6705      1.02939
      7       2.8310     -0.00000
      8       4.9257     -0.00000
      9       5.4534     -0.00000
     10       5.6613     -0.00000
     11       8.2947      0.00000
     12       8.8087      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.3407      1.00000
      2      -2.2700      1.00000
      3      -0.2426      1.00000
      4      -0.1359      1.00000
      5       1.0583      1.00000
      6       1.6705      1.02939
      7       2.8310     -0.00000
      8       4.9257     -0.00000
      9       5.4534     -0.00000
     10       5.6613     -0.00000
     11       8.2947      0.00000
     12       8.8087      0.00000
 Fermi energy:         1.9619544671

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6791      1.00000
      2      -9.6180      1.00000
      3      -6.3361      1.00000
      4      -2.1684      1.00000
      5       2.4466     -0.00162
      6       4.8343     -0.00000
      7       5.1640     -0.00000
      8       9.1466      0.00000
      9       9.3726      0.00000
     10      15.0782      0.00000
     11      15.0791      0.00000
     12      15.2107      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0688      1.00000
      2      -9.0027      1.00000
      3      -5.7102      1.00000
      4      -1.5474      1.00000
      5       2.9687     -0.00000
      6       5.3341     -0.00000
      7       5.6604     -0.00000
      8       9.2670      0.00000
      9       9.7725      0.00000
     10      10.1115      0.00000
     11      11.3262      0.00000
     12      12.3532      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.0688      1.00000
      2      -9.0027      1.00000
      3      -5.7102      1.00000
      4      -1.5474      1.00000
      5       2.9687     -0.00000
      6       5.3341     -0.00000
      7       5.6604     -0.00000
      8       9.2670      0.00000
      9       9.7725      0.00000
     10      10.1115      0.00000
     11      11.3262      0.00000
     12      12.3532      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.0688      1.00000
      2      -9.0027      1.00000
      3      -5.7102      1.00000
      4      -1.5474      1.00000
      5       2.9687     -0.00000
      6       5.3341     -0.00000
      7       5.6604     -0.00000
      8       9.2670      0.00000
      9       9.7725      0.00000
     10      10.1115      0.00000
     11      11.3262      0.00000
     12      12.3532      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.2363      1.00000
      2      -7.1537      1.00000
      3      -3.8357      1.00000
      4       0.2749      1.00000
      5       3.4752     -0.00000
      6       4.6730     -0.00000
      7       5.6624     -0.00000
      8       6.9063     -0.00000
      9       7.2102     -0.00000
     10       8.4687      0.00000
     11      10.4363      0.00000
     12      10.9332      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2363      1.00000
      2      -7.1537      1.00000
      3      -3.8357      1.00000
      4       0.2749      1.00000
      5       3.4752     -0.00000
      6       4.6730     -0.00000
      7       5.6624     -0.00000
      8       6.9063     -0.00000
      9       7.2102     -0.00000
     10       8.4687      0.00000
     11      10.4363      0.00000
     12      10.9332      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2363      1.00000
      2      -7.1537      1.00000
      3      -3.8357      1.00000
      4       0.2749      1.00000
      5       3.4752     -0.00000
      6       4.6730     -0.00000
      7       5.6624     -0.00000
      8       6.9063     -0.00000
      9       7.2102     -0.00000
     10       8.4687      0.00000
     11      10.4363      0.00000
     12      10.9332      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1727      1.00000
      2      -4.0778      1.00000
      3      -1.9717      1.00000
      4      -0.7562      1.00000
      5       0.5058      1.00000
      6       3.2551     -0.00000
      7       3.7511     -0.00000
      8       6.8788     -0.00000
      9       7.5343      0.00000
     10       9.3339      0.00000
     11       9.4625      0.00000
     12      11.1279      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.1727      1.00000
      2      -4.0778      1.00000
      3      -1.9717      1.00000
      4      -0.7562      1.00000
      5       0.5058      1.00000
      6       3.2551     -0.00000
      7       3.7511     -0.00000
      8       6.8788     -0.00000
      9       7.5343      0.00000
     10       9.3339      0.00000
     11       9.4625      0.00000
     12      11.1279      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.1727      1.00000
      2      -4.0778      1.00000
      3      -1.9717      1.00000
      4      -0.7562      1.00000
      5       0.5058      1.00000
      6       3.2551     -0.00000
      7       3.7511     -0.00000
      8       6.8788     -0.00000
      9       7.5343      0.00000
     10       9.3339      0.00000
     11       9.4625      0.00000
     12      11.1276      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.8477      1.00000
      2      -7.7706      1.00000
      3      -4.4586      1.00000
      4      -0.3118      1.00000
      5       3.9620     -0.00000
      6       6.1357     -0.00000
      7       6.5016     -0.00000
      8       7.1366     -0.00000
      9       7.2981     -0.00000
     10       8.4516      0.00000
     11       9.1309      0.00000
     12      10.4549      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.8477      1.00000
      2      -7.7706      1.00000
      3      -4.4586      1.00000
      4      -0.3118      1.00000
      5       3.9620     -0.00000
      6       6.1357     -0.00000
      7       6.5016     -0.00000
      8       7.1366     -0.00000
      9       7.2981     -0.00000
     10       8.4516      0.00000
     11       9.1309      0.00000
     12      10.4549      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.8477      1.00000
      2      -7.7706      1.00000
      3      -4.4586      1.00000
      4      -0.3118      1.00000
      5       3.9620     -0.00000
      6       6.1357     -0.00000
      7       6.5016     -0.00000
      8       7.1366     -0.00000
      9       7.2981     -0.00000
     10       8.4516      0.00000
     11       9.1309      0.00000
     12      10.4549      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -5.3053      1.00000
      3      -2.0092      1.00000
      4       1.0310      1.00000
      5       2.2689     -0.02625
      6       3.3309     -0.00000
      7       5.0778     -0.00000
      8       6.1241     -0.00000
      9       6.5435     -0.00000
     10       7.4662      0.00000
     11       8.5203      0.00000
     12       8.6965      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -5.3053      1.00000
      3      -2.0092      1.00000
      4       1.0310      1.00000
      5       2.2689     -0.02625
      6       3.3309     -0.00000
      7       5.0778     -0.00000
      8       6.1241     -0.00000
      9       6.5435     -0.00000
     10       7.4662      0.00000
     11       8.5203      0.00000
     12       8.6965      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -5.3053      1.00000
      3      -2.0092      1.00000
      4       1.0310      1.00000
      5       2.2689     -0.02625
      6       3.3309     -0.00000
      7       5.0778     -0.00000
      8       6.1241     -0.00000
      9       6.5435     -0.00000
     10       7.4662      0.00000
     11       8.5203      0.00000
     12       8.6965      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -5.3053      1.00000
      3      -2.0092      1.00000
      4       1.0310      1.00000
      5       2.2689     -0.02625
      6       3.3309     -0.00000
      7       5.0778     -0.00000
      8       6.1241     -0.00000
      9       6.5435     -0.00000
     10       7.4662      0.00000
     11       8.5203      0.00000
     12       8.6965      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -5.3053      1.00000
      3      -2.0092      1.00000
      4       1.0310      1.00000
      5       2.2689     -0.02625
      6       3.3309     -0.00000
      7       5.0778     -0.00000
      8       6.1241     -0.00000
      9       6.5435     -0.00000
     10       7.4662      0.00000
     11       8.5203      0.00000
     12       8.6965      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -5.3053      1.00000
      3      -2.0092      1.00000
      4       1.0310      1.00000
      5       2.2689     -0.02625
      6       3.3309     -0.00000
      7       5.0778     -0.00000
      8       6.1241     -0.00000
      9       6.5435     -0.00000
     10       7.4662      0.00000
     11       8.5203      0.00000
     12       8.6965      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.7423      1.00000
      2      -3.7157      1.00000
      3      -1.9528      1.00000
      4      -1.2851      1.00000
      5       1.5280      1.00440
      6       2.0733      0.10230
      7       4.6287     -0.00000
      8       5.5853     -0.00000
      9       5.7267     -0.00000
     10       6.7965     -0.00000
     11       9.2066      0.00000
     12       9.5747      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7423      1.00000
      2      -3.7157      1.00000
      3      -1.9528      1.00000
      4      -1.2851      1.00000
      5       1.5280      1.00440
      6       2.0733      0.10229
      7       4.6287     -0.00000
      8       5.5853     -0.00000
      9       5.7267     -0.00000
     10       6.7965     -0.00000
     11       9.2066      0.00000
     12       9.5747      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.7423      1.00000
      2      -3.7157      1.00000
      3      -1.9528      1.00000
      4      -1.2851      1.00000
      5       1.5281      1.00440
      6       2.0733      0.10235
      7       4.6287     -0.00000
      8       5.5853     -0.00000
      9       5.7267     -0.00000
     10       6.7965     -0.00000
     11       9.2066      0.00000
     12       9.5747      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.3407      1.00000
      2      -2.2700      1.00000
      3      -0.2426      1.00000
      4      -0.1359      1.00000
      5       1.0583      1.00000
      6       1.6705      1.02939
      7       2.8310     -0.00000
      8       4.9257     -0.00000
      9       5.4534     -0.00000
     10       5.6613     -0.00000
     11       8.2947      0.00000
     12       8.8087      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.3407      1.00000
      2      -2.2700      1.00000
      3      -0.2426      1.00000
      4      -0.1359      1.00000
      5       1.0583      1.00000
      6       1.6705      1.02939
      7       2.8310     -0.00000
      8       4.9257     -0.00000
      9       5.4534     -0.00000
     10       5.6613     -0.00000
     11       8.2947      0.00000
     12       8.8088      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.3407      1.00000
      2      -2.2700      1.00000
      3      -0.2426      1.00000
      4      -0.1359      1.00000
      5       1.0583      1.00000
      6       1.6705      1.02939
      7       2.8310     -0.00000
      8       4.9257     -0.00000
      9       5.4534     -0.00000
     10       5.6613     -0.00000
     11       8.2947      0.00000
     12       8.8088      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
  8.108  13.843  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 13.843  23.628  -0.000  -0.005  -0.000  -0.000  -0.016  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471   0.000   0.000
 -0.003  -0.005  -0.000   1.879   0.000   0.000   5.474   0.000
 -0.000  -0.000   0.000   0.000   1.878   0.000   0.000   5.471
 -0.000  -0.000   5.471   0.000   0.000  15.792   0.000   0.000
 -0.009  -0.016   0.000   5.474   0.000   0.000  15.801   0.000
 -0.000  -0.000   0.000   0.000   5.471   0.000   0.000  15.792
 pseudopotential strength for first ion, spin component:           2
  8.108  13.843   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.843  23.628   0.000  -0.005   0.000   0.000  -0.016   0.000
  0.000   0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.003  -0.005  -0.000   1.879   0.000  -0.000   5.474   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   5.471
  0.000   0.000   5.471  -0.000   0.000  15.792  -0.000   0.000
 -0.009  -0.016  -0.000   5.474   0.000  -0.000  15.801   0.000
  0.000   0.000   0.000   0.000   5.471   0.000   0.000  15.792
 total augmentation occupancy for first ion, spin component:           1
114.821 -61.337  -0.000   0.120  -0.000   0.000  -0.057   0.000
-61.337  32.767   0.000  -0.072   0.000  -0.000   0.032  -0.000
 -0.000   0.000   2.196   0.000  -0.000  -0.340  -0.000   0.000
  0.120  -0.072   0.000   1.631   0.000  -0.000  -0.251  -0.000
 -0.000   0.000  -0.000   0.000   2.196   0.000  -0.000  -0.340
  0.000  -0.000  -0.340  -0.000   0.000   0.053   0.000  -0.000
 -0.057   0.032  -0.000  -0.251  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.340  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     14.5804: real time     14.6752
    FORNL :  cpu time      0.2440: real time      0.2475
    FORCOR:  cpu time      1.7587: real time      1.7689
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.120E-05 -.500E-05 0.121E+03   -.904E-13 -.527E-13 -.120E+03   0.130E-05 0.522E-05 -.154E+01
   0.874E-07 0.175E-05 0.185E+00   0.133E-12 0.835E-13 -.155E+00   -.146E-06 -.186E-05 -.628E-01
   0.113E-05 0.300E-05 -.122E+03   -.479E-13 -.313E-13 0.120E+03   -.115E-05 -.303E-05 0.163E+01
 -----------------------------------------------------------------------------------------------
   -.144E-05 -.112E-05 -.208E-01   -.554E-14 -.486E-15 0.000E+00   0.102E-07 0.336E-06 0.292E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000         0.000000      0.000000      0.230717
      2.85746      1.64976      2.33310        -0.000000     -0.000000     -0.035139
      0.00000      0.00000      4.65462         0.000000      0.000000     -0.195579
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.009901


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.03022923 eV

  energy  without entropy=       -8.03636734  energy(sigma->0) =       -8.03227527
 
 d Force = 0.2526465E-02[ 0.227E-02, 0.279E-02]  d Energy = 0.2557781E-02-0.313E-04
 d Force =-0.1387173E+01[-0.139E+01,-0.139E+01]  d Ewald  =-0.1387174E+01 0.733E-06


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


    POTLOK:  cpu time      1.7707: real time      1.7811


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.190E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3255
 eigenvalue spectrum of G is  3.3255


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


    WAVPRE:  cpu time      0.0047: real time      0.0548
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0145: real time      0.0145
    POTLOK:  cpu time      1.7673: real time      1.7780
    EDDIAG:  cpu time     25.8975: real time     26.1052
    CHARGE:  cpu time      0.0786: real time      0.0795
 writing wavefunctions
     LOOP+:  cpu time    405.0395: real time    408.9649


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


    POTLOK:  cpu time      0.5550: real time      0.5606
    SETDIJ:  cpu time      1.2122: real time      1.2178
    TRIAL :  cpu time     25.8947: real time     26.1022
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0790: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time     27.7442: real time     27.9646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1269046E-01  (-0.8239201E-02)
 number of electron       9.0000000 magnetization      -0.0000009
 augmentation part       -0.0012641 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -333.09889421
  -exchange      EXHF   =        19.80937938
  -V(xc)+E(xc)   XCENC  =       -50.21664706
  PAW double counting   =     60698.35780348   -60637.78750571
  entropy T*S    EENTRO =         0.00552366
  eigenvalues    EBANDS =       -32.54249574
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.01753118 eV

  energy without entropy =       -8.02305485  energy(sigma->0) =       -8.01937240
  exchange ACFDT corr.  =         0.00102254  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5534: real time      0.5582
    SETDIJ:  cpu time      1.2122: real time      1.2178
    TRIAL :  cpu time     25.8915: real time     26.0982
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0791: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time     27.7379: real time     27.9558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6837428E-02  (-0.6709633E-02)
 number of electron       9.0000000 magnetization      -0.0000009
 augmentation part       -0.0011960 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -333.59290562
  -exchange      EXHF   =        19.81457753
  -V(xc)+E(xc)   XCENC  =       -50.21482409
  PAW double counting   =     60714.17245006   -60653.60215477
  entropy T*S    EENTRO =         0.00544104
  eigenvalues    EBANDS =       -32.06227004
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02436861 eV

  energy without entropy =       -8.02980965  energy(sigma->0) =       -8.02618229
  exchange ACFDT corr.  =         0.00098063  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5589
    SETDIJ:  cpu time      1.2136: real time      1.2188
    TRIAL :  cpu time     25.9211: real time     26.1257
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0790: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time     27.7694: real time     27.9848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5109005E-02  (-0.3433709E-02)
 number of electron       9.0000000 magnetization      -0.0000009
 augmentation part       -0.0011267 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -334.09435811
  -exchange      EXHF   =        19.82020947
  -V(xc)+E(xc)   XCENC  =       -50.21279512
  PAW double counting   =     60741.22942372   -60680.65904690
  entropy T*S    EENTRO =         0.00537739
  eigenvalues    EBANDS =       -31.57358638
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02947761 eV

  energy without entropy =       -8.03485501  energy(sigma->0) =       -8.03127008
  exchange ACFDT corr.  =         0.00093293  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5590
    SETDIJ:  cpu time      1.2113: real time      1.2168
    TRIAL :  cpu time     25.9158: real time     26.1212
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0779: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time     27.7608: real time     27.9774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2580844E-02  (-0.1740881E-02)
 number of electron       9.0000000 magnetization      -0.0000009
 augmentation part       -0.0010666 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -334.36023663
  -exchange      EXHF   =        19.82376017
  -V(xc)+E(xc)   XCENC  =       -50.21146393
  PAW double counting   =     60771.58810087   -60711.01755555
  entropy T*S    EENTRO =         0.00534019
  eigenvalues    EBANDS =       -31.31527543
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03205846 eV

  energy without entropy =       -8.03739865  energy(sigma->0) =       -8.03383852
  exchange ACFDT corr.  =         0.00089790  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5586
    SETDIJ:  cpu time      1.2128: real time      1.2179
    TRIAL :  cpu time     25.8622: real time     26.0660
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0784: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time     27.7087: real time     27.9233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1345020E-02  (-0.9919962E-03)
 number of electron       9.0000000 magnetization      -0.0000011
 augmentation part       -0.0010176 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -334.38607859
  -exchange      EXHF   =        19.82486716
  -V(xc)+E(xc)   XCENC  =       -50.21100021
  PAW double counting   =     60798.47348112   -60737.90277577
  entropy T*S    EENTRO =         0.00532438
  eigenvalues    EBANDS =       -31.29247203
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03340348 eV

  energy without entropy =       -8.03872786  energy(sigma->0) =       -8.03517827
  exchange ACFDT corr.  =         0.00087917  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5583
    SETDIJ:  cpu time      1.2099: real time      1.2149
    TRIAL :  cpu time     25.8879: real time     26.0946
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0780: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time     27.7309: real time     27.9484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7866011E-03  (-0.5896765E-03)
 number of electron       9.0000000 magnetization      -0.0000014
 augmentation part       -0.0009796 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -334.28197285
  -exchange      EXHF   =        19.82435969
  -V(xc)+E(xc)   XCENC  =       -50.21112900
  PAW double counting   =     60820.87989710   -60760.30908257
  entropy T*S    EENTRO =         0.00532284
  eigenvalues    EBANDS =       -31.39682149
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03419008 eV

  energy without entropy =       -8.03951292  energy(sigma->0) =       -8.03596436
  exchange ACFDT corr.  =         0.00087277  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5589
    SETDIJ:  cpu time      1.2101: real time      1.2155
    TRIAL :  cpu time     25.8772: real time     26.0804
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0774: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time     27.7204: real time     27.9347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4628837E-03  (-0.3342361E-03)
 number of electron       9.0000000 magnetization      -0.0000017
 augmentation part       -0.0009514 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -334.16325590
  -exchange      EXHF   =        19.82332366
  -V(xc)+E(xc)   XCENC  =       -50.21146352
  PAW double counting   =     60840.52557940   -60779.95460707
  entropy T*S    EENTRO =         0.00532935
  eigenvalues    EBANDS =       -31.51478703
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03465296 eV

  energy without entropy =       -8.03998231  energy(sigma->0) =       -8.03642941
  exchange ACFDT corr.  =         0.00087367  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5584
    SETDIJ:  cpu time      1.2110: real time      1.2160
    TRIAL :  cpu time     25.9017: real time     26.1096
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0781: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time     27.7463: real time     27.9649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2666965E-03  (-0.2132210E-03)
 number of electron       9.0000000 magnetization      -0.0000020
 augmentation part       -0.0009308 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -334.09492222
  -exchange      EXHF   =        19.82250096
  -V(xc)+E(xc)   XCENC  =       -50.21174481
  PAW double counting   =     60859.72385698   -60799.15286501
  entropy T*S    EENTRO =         0.00533821
  eigenvalues    EBANDS =       -31.58230955
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03491966 eV

  energy without entropy =       -8.04025787  energy(sigma->0) =       -8.03669906
  exchange ACFDT corr.  =         0.00087791  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5589
    SETDIJ:  cpu time      1.2091: real time      1.2142
    TRIAL :  cpu time     25.9019: real time     26.1062
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0782: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     27.7450: real time     27.9601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1777168E-03  (-0.1439238E-03)
 number of electron       9.0000000 magnetization      -0.0000022
 augmentation part       -0.0009158 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -334.08419970
  -exchange      EXHF   =        19.82213213
  -V(xc)+E(xc)   XCENC  =       -50.21188472
  PAW double counting   =     60879.64253546   -60819.07156198
  entropy T*S    EENTRO =         0.00534526
  eigenvalues    EBANDS =       -31.59269143
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03509738 eV

  energy without entropy =       -8.04044264  energy(sigma->0) =       -8.03687913
  exchange ACFDT corr.  =         0.00088259  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5547: real time      0.5596
    SETDIJ:  cpu time      1.2084: real time      1.2136
    TRIAL :  cpu time     25.9136: real time     26.1175
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0781: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time     27.7564: real time     27.9712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1187209E-03  (-0.8549979E-04)
 number of electron       9.0000000 magnetization      -0.0000023
 augmentation part       -0.0009048 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -334.10528749
  -exchange      EXHF   =        19.82210708
  -V(xc)+E(xc)   XCENC  =       -50.21190749
  PAW double counting   =     60900.30108169   -60839.73017809
  entropy T*S    EENTRO =         0.00534885
  eigenvalues    EBANDS =       -31.57161172
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03521610 eV

  energy without entropy =       -8.04056495  energy(sigma->0) =       -8.03699905
  exchange ACFDT corr.  =         0.00088594  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5590
    SETDIJ:  cpu time      1.2090: real time      1.2140
    TRIAL :  cpu time     25.9246: real time     26.1315
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0781: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time     27.7674: real time     27.9852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6965214E-04  (-0.4726502E-04)
 number of electron       9.0000000 magnetization      -0.0000023
 augmentation part       -0.0008949 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -334.12988647
  -exchange      EXHF   =        19.82221955
  -V(xc)+E(xc)   XCENC  =       -50.21187093
  PAW double counting   =     60920.80683526   -60860.23598446
  entropy T*S    EENTRO =         0.00534969
  eigenvalues    EBANDS =       -31.54718221
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03528575 eV

  energy without entropy =       -8.04063544  energy(sigma->0) =       -8.03706898
  exchange ACFDT corr.  =         0.00088746  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5584
    SETDIJ:  cpu time      1.2084: real time      1.2136
    TRIAL :  cpu time     25.8973: real time     26.1007
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0776: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time     27.7386: real time     27.9529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3858370E-04  (-0.2550457E-04)
 number of electron       9.0000000 magnetization      -0.0000023
 augmentation part       -0.0008845 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -334.14339974
  -exchange      EXHF   =        19.82231499
  -V(xc)+E(xc)   XCENC  =       -50.21182677
  PAW double counting   =     60941.39056724   -60880.81973271
  entropy T*S    EENTRO =         0.00534946
  eigenvalues    EBANDS =       -31.53383168
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03532433 eV

  energy without entropy =       -8.04067379  energy(sigma->0) =       -8.03710749
  exchange ACFDT corr.  =         0.00088767  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5584
    SETDIJ:  cpu time      1.2089: real time      1.2141
    TRIAL :  cpu time     25.9199: real time     26.1248
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0781: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time     27.7624: real time     27.9780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2056664E-04  (-0.1319406E-04)
 number of electron       9.0000000 magnetization      -0.0000023
 augmentation part       -0.0008744 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -334.14510619
  -exchange      EXHF   =        19.82233632
  -V(xc)+E(xc)   XCENC  =       -50.21179878
  PAW double counting   =     60962.85471134   -60902.28388966
  entropy T*S    EENTRO =         0.00534942
  eigenvalues    EBANDS =       -31.53218203
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03534490 eV

  energy without entropy =       -8.04069432  energy(sigma->0) =       -8.03712804
  exchange ACFDT corr.  =         0.00088749  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5590
    SETDIJ:  cpu time      1.2093: real time      1.2145
    TRIAL :  cpu time     25.8612: real time     26.0649
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0783: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     27.7046: real time     27.9191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1064870E-04  (-0.7014536E-05)
 number of electron       9.0000000 magnetization      -0.0000024
 augmentation part       -0.0008659 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -334.14095993
  -exchange      EXHF   =        19.82230245
  -V(xc)+E(xc)   XCENC  =       -50.21178746
  PAW double counting   =     60983.37518888   -60922.80437331
  entropy T*S    EENTRO =         0.00534994
  eigenvalues    EBANDS =       -31.53631026
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03535555 eV

  energy without entropy =       -8.04070549  energy(sigma->0) =       -8.03713886
  exchange ACFDT corr.  =         0.00088752  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5586
    SETDIJ:  cpu time      1.2097: real time      1.2147
    TRIAL :  cpu time     25.8907: real time     26.0948
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     25.9340: real time     26.1428
    CHARGE:  cpu time      0.0774: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time     53.6673: real time     54.0909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5707312E-05  (-0.3986784E-05)
 number of electron       9.0000000 magnetization      -0.0000024
 augmentation part       -0.0008604 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       166.22933844
  -Hartree energ DENC   =      -334.13690032
  -exchange      EXHF   =        19.82222265
  -V(xc)+E(xc)   XCENC  =       -50.21178494
  PAW double counting   =     61001.18795686   -60940.61716091
  entropy T*S    EENTRO =         0.00535080
  eigenvalues    EBANDS =       -31.54031193
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03536126 eV

  energy without entropy =       -8.04071206  energy(sigma->0) =       -8.03714486
  exchange ACFDT corr.  =         0.00088789  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0758


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1234       2 -70.9672       3 -71.1092
 
 
 
 E-fermi :   1.9846     XC(G=0):  -4.3813     alpha+bet : -7.1006

 Fermi energy:         1.9846021647

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7411      1.00000
      2      -9.6477      1.00000
      3      -6.3139      1.00000
      4      -2.1626      1.00000
      5       2.4828     -0.00120
      6       4.8491     -0.00000
      7       5.1794     -0.00000
      8       9.1712      0.00000
      9       9.3726      0.00000
     10      15.0173      0.00000
     11      15.0205      0.00000
     12      15.1525      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1310      1.00000
      2      -9.0324      1.00000
      3      -5.6878      1.00000
      4      -1.5409      1.00000
      5       3.0042     -0.00000
      6       5.3485     -0.00000
      7       5.6751     -0.00000
      8       9.2420      0.00000
      9       9.7753      0.00000
     10      10.1014      0.00000
     11      11.2969      0.00000
     12      12.2930      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.1310      1.00000
      2      -9.0324      1.00000
      3      -5.6878      1.00000
      4      -1.5409      1.00000
      5       3.0042     -0.00000
      6       5.3485     -0.00000
      7       5.6751     -0.00000
      8       9.2420      0.00000
      9       9.7753      0.00000
     10      10.1014      0.00000
     11      11.2969      0.00000
     12      12.2930      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.1310      1.00000
      2      -9.0324      1.00000
      3      -5.6878      1.00000
      4      -1.5409      1.00000
      5       3.0042     -0.00000
      6       5.3485     -0.00000
      7       5.6751     -0.00000
      8       9.2420      0.00000
      9       9.7753      0.00000
     10      10.1014      0.00000
     11      11.2969      0.00000
     12      12.2930      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.2992      1.00000
      2      -7.1840      1.00000
      3      -3.8136      1.00000
      4       0.2816      1.00000
      5       3.4233     -0.00000
      6       4.6918     -0.00000
      7       5.6405     -0.00000
      8       6.9203     -0.00000
      9       7.2263     -0.00000
     10       8.4847      0.00000
     11      10.3755      0.00000
     12      10.9132      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2992      1.00000
      2      -7.1840      1.00000
      3      -3.8136      1.00000
      4       0.2816      1.00000
      5       3.4233     -0.00000
      6       4.6918     -0.00000
      7       5.6405     -0.00000
      8       6.9203     -0.00000
      9       7.2263     -0.00000
     10       8.4847      0.00000
     11      10.3755      0.00000
     12      10.9132      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2992      1.00000
      2      -7.1840      1.00000
      3      -3.8136      1.00000
      4       0.2816      1.00000
      5       3.4233     -0.00000
      6       4.6918     -0.00000
      7       5.6405     -0.00000
      8       6.9203     -0.00000
      9       7.2263     -0.00000
     10       8.4847      0.00000
     11      10.3755      0.00000
     12      10.9132      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2369      1.00000
      2      -4.1094      1.00000
      3      -2.0315      1.00000
      4      -0.7477      1.00000
      5       0.4849      1.00000
      6       3.2602     -0.00000
      7       3.7720     -0.00000
      8       6.9024     -0.00000
      9       7.5469      0.00000
     10       9.3384      0.00000
     11       9.4016      0.00000
     12      11.0965      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.2369      1.00000
      2      -4.1094      1.00000
      3      -2.0315      1.00000
      4      -0.7477      1.00000
      5       0.4849      1.00000
      6       3.2602     -0.00000
      7       3.7720     -0.00000
      8       6.9024     -0.00000
      9       7.5469      0.00000
     10       9.3384      0.00000
     11       9.4016      0.00000
     12      11.0966      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.2369      1.00000
      2      -4.1094      1.00000
      3      -2.0315      1.00000
      4      -0.7477      1.00000
      5       0.4849      1.00000
      6       3.2602     -0.00000
      7       3.7721     -0.00000
      8       6.9024     -0.00000
      9       7.5469      0.00000
     10       9.3384      0.00000
     11       9.4016      0.00000
     12      11.0966      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.9103      1.00000
      2      -7.8006      1.00000
      3      -4.4362      1.00000
      4      -0.3043      1.00000
      5       3.9925     -0.00000
      6       6.1304     -0.00000
      7       6.4937     -0.00000
      8       7.0940     -0.00000
      9       7.2673     -0.00000
     10       8.4178      0.00000
     11       9.1148      0.00000
     12      10.4854      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.9103      1.00000
      2      -7.8006      1.00000
      3      -4.4362      1.00000
      4      -0.3043      1.00000
      5       3.9925     -0.00000
      6       6.1304     -0.00000
      7       6.4937     -0.00000
      8       7.0940     -0.00000
      9       7.2673     -0.00000
     10       8.4178      0.00000
     11       9.1148      0.00000
     12      10.4845      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.9103      1.00000
      2      -7.8006      1.00000
      3      -4.4362      1.00000
      4      -0.3043      1.00000
      5       3.9925     -0.00000
      6       6.1304     -0.00000
      7       6.4937     -0.00000
      8       7.0940     -0.00000
      9       7.2673     -0.00000
     10       8.4178      0.00000
     11       9.1148      0.00000
     12      10.4886      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -5.3361      1.00000
      3      -1.9898      1.00000
      4       0.9797      1.00000
      5       2.2637     -0.03202
      6       3.3020     -0.00000
      7       5.0273     -0.00000
      8       6.1425     -0.00000
      9       6.5622     -0.00000
     10       7.4536      0.00000
     11       8.5329      0.00000
     12       8.7148      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -5.3361      1.00000
      3      -1.9898      1.00000
      4       0.9797      1.00000
      5       2.2637     -0.03202
      6       3.3020     -0.00000
      7       5.0273     -0.00000
      8       6.1425     -0.00000
      9       6.5622     -0.00000
     10       7.4536      0.00000
     11       8.5329      0.00000
     12       8.7148      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -5.3361      1.00000
      3      -1.9898      1.00000
      4       0.9797      1.00000
      5       2.2637     -0.03202
      6       3.3020     -0.00000
      7       5.0273     -0.00000
      8       6.1425     -0.00000
      9       6.5622     -0.00000
     10       7.4536      0.00000
     11       8.5329      0.00000
     12       8.7148      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -5.3361      1.00000
      3      -1.9898      1.00000
      4       0.9797      1.00000
      5       2.2637     -0.03202
      6       3.3020     -0.00000
      7       5.0273     -0.00000
      8       6.1425     -0.00000
      9       6.5622     -0.00000
     10       7.4536      0.00000
     11       8.5329      0.00000
     12       8.7148      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -5.3361      1.00000
      3      -1.9898      1.00000
      4       0.9797      1.00000
      5       2.2637     -0.03202
      6       3.3020     -0.00000
      7       5.0273     -0.00000
      8       6.1425     -0.00000
      9       6.5622     -0.00000
     10       7.4536      0.00000
     11       8.5329      0.00000
     12       8.7148      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -5.3361      1.00000
      3      -1.9898      1.00000
      4       0.9797      1.00000
      5       2.2637     -0.03202
      6       3.3020     -0.00000
      7       5.0273     -0.00000
      8       6.1425     -0.00000
      9       6.5622     -0.00000
     10       7.4536      0.00000
     11       8.5329      0.00000
     12       8.7148      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.8083      1.00000
      2      -3.7790      1.00000
      3      -1.9890      1.00000
      4      -1.3094      1.00000
      5       1.5482      1.00420
      6       2.0864      0.12629
      7       4.5834     -0.00000
      8       5.5936     -0.00000
      9       5.7223     -0.00000
     10       6.7733     -0.00000
     11       9.2486      0.00000
     12       9.5994      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8083      1.00000
      2      -3.7790      1.00000
      3      -1.9890      1.00000
      4      -1.3094      1.00000
      5       1.5482      1.00420
      6       2.0864      0.12630
      7       4.5834     -0.00000
      8       5.5936     -0.00000
      9       5.7223     -0.00000
     10       6.7733     -0.00000
     11       9.2485      0.00000
     12       9.5994      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8083      1.00000
      2      -3.7790      1.00000
      3      -1.9890      1.00000
      4      -1.3094      1.00000
      5       1.5482      1.00420
      6       2.0864      0.12627
      7       4.5834     -0.00000
      8       5.5936     -0.00000
      9       5.7223     -0.00000
     10       6.7733     -0.00000
     11       9.2486      0.00000
     12       9.5994      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.4050      1.00000
      2      -2.3022      1.00000
      3      -0.2988      1.00000
      4      -0.1988      1.00000
      5       1.0613      1.00000
      6       1.6384      1.01707
      7       2.8179     -0.00000
      8       4.9313     -0.00000
      9       5.4744     -0.00000
     10       5.6860     -0.00000
     11       8.3209      0.00000
     12       8.8216      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.4050      1.00000
      2      -2.3022      1.00000
      3      -0.2988      1.00000
      4      -0.1988      1.00000
      5       1.0613      1.00000
      6       1.6384      1.01707
      7       2.8179     -0.00000
      8       4.9313     -0.00000
      9       5.4744     -0.00000
     10       5.6860     -0.00000
     11       8.3209      0.00000
     12       8.8216      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.4050      1.00000
      2      -2.3022      1.00000
      3      -0.2988      1.00000
      4      -0.1988      1.00000
      5       1.0613      1.00000
      6       1.6384      1.01707
      7       2.8179     -0.00000
      8       4.9313     -0.00000
      9       5.4744     -0.00000
     10       5.6860     -0.00000
     11       8.3209      0.00000
     12       8.8216      0.00000
 Fermi energy:         1.9846021647

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7411      1.00000
      2      -9.6477      1.00000
      3      -6.3139      1.00000
      4      -2.1626      1.00000
      5       2.4828     -0.00120
      6       4.8491     -0.00000
      7       5.1794     -0.00000
      8       9.1712      0.00000
      9       9.3726      0.00000
     10      15.0173      0.00000
     11      15.0186      0.00000
     12      15.1525      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1310      1.00000
      2      -9.0324      1.00000
      3      -5.6878      1.00000
      4      -1.5409      1.00000
      5       3.0042     -0.00000
      6       5.3485     -0.00000
      7       5.6751     -0.00000
      8       9.2420      0.00000
      9       9.7753      0.00000
     10      10.1014      0.00000
     11      11.2969      0.00000
     12      12.2930      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.1310      1.00000
      2      -9.0324      1.00000
      3      -5.6878      1.00000
      4      -1.5409      1.00000
      5       3.0042     -0.00000
      6       5.3485     -0.00000
      7       5.6751     -0.00000
      8       9.2420      0.00000
      9       9.7753      0.00000
     10      10.1014      0.00000
     11      11.2969      0.00000
     12      12.2930      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.1310      1.00000
      2      -9.0324      1.00000
      3      -5.6878      1.00000
      4      -1.5409      1.00000
      5       3.0042     -0.00000
      6       5.3485     -0.00000
      7       5.6751     -0.00000
      8       9.2420      0.00000
      9       9.7753      0.00000
     10      10.1014      0.00000
     11      11.2969      0.00000
     12      12.2930      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.2992      1.00000
      2      -7.1840      1.00000
      3      -3.8136      1.00000
      4       0.2816      1.00000
      5       3.4233     -0.00000
      6       4.6918     -0.00000
      7       5.6405     -0.00000
      8       6.9203     -0.00000
      9       7.2263     -0.00000
     10       8.4847      0.00000
     11      10.3755      0.00000
     12      10.9113      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2992      1.00000
      2      -7.1840      1.00000
      3      -3.8136      1.00000
      4       0.2816      1.00000
      5       3.4233     -0.00000
      6       4.6918     -0.00000
      7       5.6405     -0.00000
      8       6.9203     -0.00000
      9       7.2263     -0.00000
     10       8.4847      0.00000
     11      10.3755      0.00000
     12      10.9113      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.2992      1.00000
      2      -7.1840      1.00000
      3      -3.8136      1.00000
      4       0.2816      1.00000
      5       3.4233     -0.00000
      6       4.6918     -0.00000
      7       5.6405     -0.00000
      8       6.9203     -0.00000
      9       7.2263     -0.00000
     10       8.4847      0.00000
     11      10.3755      0.00000
     12      10.9113      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2369      1.00000
      2      -4.1094      1.00000
      3      -2.0315      1.00000
      4      -0.7477      1.00000
      5       0.4849      1.00000
      6       3.2602     -0.00000
      7       3.7720     -0.00000
      8       6.9024     -0.00000
      9       7.5469      0.00000
     10       9.3384      0.00000
     11       9.4016      0.00000
     12      11.0965      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.2369      1.00000
      2      -4.1094      1.00000
      3      -2.0315      1.00000
      4      -0.7477      1.00000
      5       0.4849      1.00000
      6       3.2602     -0.00000
      7       3.7720     -0.00000
      8       6.9024     -0.00000
      9       7.5469      0.00000
     10       9.3384      0.00000
     11       9.4016      0.00000
     12      11.0964      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.2369      1.00000
      2      -4.1094      1.00000
      3      -2.0315      1.00000
      4      -0.7477      1.00000
      5       0.4849      1.00000
      6       3.2602     -0.00000
      7       3.7720     -0.00000
      8       6.9024     -0.00000
      9       7.5469      0.00000
     10       9.3384      0.00000
     11       9.4016      0.00000
     12      11.0943      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.9103      1.00000
      2      -7.8006      1.00000
      3      -4.4362      1.00000
      4      -0.3043      1.00000
      5       3.9925     -0.00000
      6       6.1304     -0.00000
      7       6.4937     -0.00000
      8       7.0940     -0.00000
      9       7.2673     -0.00000
     10       8.4178      0.00000
     11       9.1148      0.00000
     12      10.4797      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.9103      1.00000
      2      -7.8006      1.00000
      3      -4.4362      1.00000
      4      -0.3043      1.00000
      5       3.9925     -0.00000
      6       6.1304     -0.00000
      7       6.4937     -0.00000
      8       7.0940     -0.00000
      9       7.2673     -0.00000
     10       8.4178      0.00000
     11       9.1148      0.00000
     12      10.4797      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.9103      1.00000
      2      -7.8006      1.00000
      3      -4.4362      1.00000
      4      -0.3043      1.00000
      5       3.9925     -0.00000
      6       6.1304     -0.00000
      7       6.4937     -0.00000
      8       7.0940     -0.00000
      9       7.2673     -0.00000
     10       8.4178      0.00000
     11       9.1148      0.00000
     12      10.4797      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -5.3361      1.00000
      3      -1.9898      1.00000
      4       0.9797      1.00000
      5       2.2637     -0.03202
      6       3.3020     -0.00000
      7       5.0273     -0.00000
      8       6.1425     -0.00000
      9       6.5622     -0.00000
     10       7.4536      0.00000
     11       8.5329      0.00000
     12       8.7148      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -5.3361      1.00000
      3      -1.9898      1.00000
      4       0.9797      1.00000
      5       2.2637     -0.03202
      6       3.3020     -0.00000
      7       5.0273     -0.00000
      8       6.1425     -0.00000
      9       6.5622     -0.00000
     10       7.4536      0.00000
     11       8.5329      0.00000
     12       8.7148      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -5.3361      1.00000
      3      -1.9898      1.00000
      4       0.9797      1.00000
      5       2.2637     -0.03202
      6       3.3020     -0.00000
      7       5.0273     -0.00000
      8       6.1425     -0.00000
      9       6.5622     -0.00000
     10       7.4536      0.00000
     11       8.5329      0.00000
     12       8.7148      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -5.3361      1.00000
      3      -1.9898      1.00000
      4       0.9797      1.00000
      5       2.2637     -0.03202
      6       3.3020     -0.00000
      7       5.0273     -0.00000
      8       6.1425     -0.00000
      9       6.5622     -0.00000
     10       7.4536      0.00000
     11       8.5329      0.00000
     12       8.7148      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -5.3361      1.00000
      3      -1.9898      1.00000
      4       0.9797      1.00000
      5       2.2637     -0.03202
      6       3.3020     -0.00000
      7       5.0273     -0.00000
      8       6.1425     -0.00000
      9       6.5622     -0.00000
     10       7.4536      0.00000
     11       8.5329      0.00000
     12       8.7148      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.4649      1.00000
      2      -5.3361      1.00000
      3      -1.9898      1.00000
      4       0.9797      1.00000
      5       2.2637     -0.03202
      6       3.3020     -0.00000
      7       5.0273     -0.00000
      8       6.1425     -0.00000
      9       6.5622     -0.00000
     10       7.4536      0.00000
     11       8.5329      0.00000
     12       8.7148      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.8083      1.00000
      2      -3.7790      1.00000
      3      -1.9890      1.00000
      4      -1.3094      1.00000
      5       1.5482      1.00420
      6       2.0864      0.12630
      7       4.5834     -0.00000
      8       5.5936     -0.00000
      9       5.7223     -0.00000
     10       6.7733     -0.00000
     11       9.2486      0.00000
     12       9.5994      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8083      1.00000
      2      -3.7790      1.00000
      3      -1.9890      1.00000
      4      -1.3094      1.00000
      5       1.5482      1.00420
      6       2.0864      0.12630
      7       4.5834     -0.00000
      8       5.5936     -0.00000
      9       5.7223     -0.00000
     10       6.7733     -0.00000
     11       9.2485      0.00000
     12       9.5994      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8083      1.00000
      2      -3.7790      1.00000
      3      -1.9890      1.00000
      4      -1.3094      1.00000
      5       1.5482      1.00420
      6       2.0864      0.12632
      7       4.5834     -0.00000
      8       5.5936     -0.00000
      9       5.7223     -0.00000
     10       6.7733     -0.00000
     11       9.2486      0.00000
     12       9.5994      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.4050      1.00000
      2      -2.3022      1.00000
      3      -0.2988      1.00000
      4      -0.1988      1.00000
      5       1.0613      1.00000
      6       1.6384      1.01707
      7       2.8179     -0.00000
      8       4.9313     -0.00000
      9       5.4744     -0.00000
     10       5.6860     -0.00000
     11       8.3209      0.00000
     12       8.8216      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.4050      1.00000
      2      -2.3022      1.00000
      3      -0.2988      1.00000
      4      -0.1988      1.00000
      5       1.0613      1.00000
      6       1.6384      1.01707
      7       2.8179     -0.00000
      8       4.9313     -0.00000
      9       5.4744     -0.00000
     10       5.6860     -0.00000
     11       8.3209      0.00000
     12       8.8216      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.4050      1.00000
      2      -2.3022      1.00000
      3      -0.2988      1.00000
      4      -0.1988      1.00000
      5       1.0613      1.00000
      6       1.6384      1.01707
      7       2.8179     -0.00000
      8       4.9313     -0.00000
      9       5.4744     -0.00000
     10       5.6860     -0.00000
     11       8.3209      0.00000
     12       8.8216      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
  8.109  13.844  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 13.844  23.629  -0.000  -0.005  -0.000  -0.000  -0.015  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.003  -0.005  -0.000   1.879  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.792  -0.000   0.000
 -0.009  -0.015  -0.000   5.474  -0.000  -0.000  15.802  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.792
 pseudopotential strength for first ion, spin component:           2
  8.109  13.844   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.844  23.629   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.003  -0.005  -0.000   1.879  -0.000  -0.000   5.474  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
  0.000   0.000   5.471  -0.000   0.000  15.792  -0.000   0.000
 -0.009  -0.015  -0.000   5.474  -0.000  -0.000  15.802  -0.000
  0.000   0.000   0.000  -0.000   5.471   0.000  -0.000  15.792
 total augmentation occupancy for first ion, spin component:           1
114.810 -61.333  -0.000   0.115  -0.000   0.000  -0.056   0.000
-61.333  32.765   0.000  -0.070   0.000  -0.000   0.031  -0.000
 -0.000   0.000   2.197   0.000  -0.000  -0.340  -0.000   0.000
  0.115  -0.070   0.000   1.641   0.000  -0.000  -0.253  -0.000
 -0.000   0.000  -0.000   0.000   2.197   0.000  -0.000  -0.340
  0.000  -0.000  -0.340  -0.000   0.000   0.053  -0.000  -0.000
 -0.056   0.031  -0.000  -0.253  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.340  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     16.7430: real time     16.8550
    FORNL :  cpu time      0.2459: real time      0.2497
    FORCOR:  cpu time      1.7790: real time      1.7886
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.106E-05 -.216E-05 0.122E+03   -.981E-13 -.524E-13 -.120E+03   0.108E-05 0.257E-05 -.155E+01
   0.945E-07 0.454E-06 0.507E+00   0.146E-12 0.825E-13 -.422E+00   -.176E-06 -.580E-06 -.174E+00
   0.734E-06 0.254E-05 -.122E+03   -.530E-13 -.305E-13 0.121E+03   -.796E-06 -.260E-05 0.178E+01
 -----------------------------------------------------------------------------------------------
   0.350E-06 0.120E-05 -.519E-01   -.554E-14 -.486E-15 0.000E+00   0.106E-06 -.605E-06 0.599E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000001      0.188382
      2.85746      1.64976      2.32747         0.000001      0.000001     -0.088744
      0.00000      0.00000      4.62324        -0.000000     -0.000000     -0.099638
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001      0.009987


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.03536126 eV

  energy  without entropy=       -8.04071206  energy(sigma->0) =       -8.03714486
 
 d Force = 0.4980657E-02[ 0.363E-02, 0.633E-02]  d Energy = 0.5132023E-02-0.151E-03
 d Force =-0.3771370E+01[-0.378E+01,-0.376E+01]  d Ewald  =-0.3771379E+01 0.851E-05


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


    POTLOK:  cpu time      1.7612: real time      1.7711


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.859E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.6477
 eigenvalue spectrum of G is  4.6477


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


    WAVPRE:  cpu time      0.0046: real time      0.0528
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0144: real time      0.0146
    POTLOK:  cpu time      1.7727: real time      1.7829
    EDDIAG:  cpu time     25.8334: real time     26.0379
    CHARGE:  cpu time      0.0782: real time      0.0791
 writing wavefunctions
     LOOP+:  cpu time    490.5160: real time    494.7700


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


    POTLOK:  cpu time      0.5570: real time      0.5617
    SETDIJ:  cpu time      1.2111: real time      1.2162
    TRIAL :  cpu time     25.9132: real time     26.1187
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time     27.7624: real time     27.9794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2706874E-02  (-0.1988749E-02)
 number of electron       9.0000000 magnetization      -0.0000026
 augmentation part       -0.0009240 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       168.09211855
  -Hartree energ DENC   =      -335.39210136
  -exchange      EXHF   =        19.83399284
  -V(xc)+E(xc)   XCENC  =       -50.20777421
  PAW double counting   =     60964.11505128   -60903.54574816
  entropy T*S    EENTRO =         0.00501982
  eigenvalues    EBANDS =       -32.15913187
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03264867 eV

  energy without entropy =       -8.03766849  energy(sigma->0) =       -8.03432195
  exchange ACFDT corr.  =         0.00079750  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5586
    SETDIJ:  cpu time      1.2129: real time      1.2181
    TRIAL :  cpu time     25.9045: real time     26.1086
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time     27.7510: real time     27.9661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1672493E-02  (-0.1685700E-02)
 number of electron       9.0000000 magnetization      -0.0000026
 augmentation part       -0.0008943 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       168.09211855
  -Hartree energ DENC   =      -335.63222592
  -exchange      EXHF   =        19.83650770
  -V(xc)+E(xc)   XCENC  =       -50.20688791
  PAW double counting   =     60977.36097640   -60916.79159687
  entropy T*S    EENTRO =         0.00498634
  eigenvalues    EBANDS =       -31.92412916
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03432117 eV

  energy without entropy =       -8.03930751  energy(sigma->0) =       -8.03598328
  exchange ACFDT corr.  =         0.00078146  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5582
    SETDIJ:  cpu time      1.2122: real time      1.2174
    TRIAL :  cpu time     25.9134: real time     26.1192
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time     27.7588: real time     27.9753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1326055E-02  (-0.9417048E-03)
 number of electron       9.0000000 magnetization      -0.0000026
 augmentation part       -0.0008652 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       168.09211855
  -Hartree energ DENC   =      -335.87632311
  -exchange      EXHF   =        19.83922731
  -V(xc)+E(xc)   XCENC  =       -50.20590437
  PAW double counting   =     60996.85930474   -60936.28992770
  entropy T*S    EENTRO =         0.00495955
  eigenvalues    EBANDS =       -31.68502520
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03564722 eV

  energy without entropy =       -8.04060677  energy(sigma->0) =       -8.03730041
  exchange ACFDT corr.  =         0.00076315  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5588
    SETDIJ:  cpu time      1.2154: real time      1.2205
    TRIAL :  cpu time     25.8037: real time     26.0077
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     27.6533: real time     27.8678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7393759E-03  (-0.5042395E-03)
 number of electron       9.0000000 magnetization      -0.0000026
 augmentation part       -0.0008416 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       168.09211855
  -Hartree energ DENC   =      -336.00639802
  -exchange      EXHF   =        19.84093779
  -V(xc)+E(xc)   XCENC  =       -50.20526928
  PAW double counting   =     61014.70608214   -60954.13660973
  entropy T*S    EENTRO =         0.00494236
  eigenvalues    EBANDS =       -31.55810381
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03638660 eV

  energy without entropy =       -8.04132895  energy(sigma->0) =       -8.03803405
  exchange ACFDT corr.  =         0.00074940  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5582
    SETDIJ:  cpu time      1.2139: real time      1.2191
    TRIAL :  cpu time     25.8661: real time     26.0731
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time     27.7136: real time     27.9313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4012276E-03  (-0.2799800E-03)
 number of electron       9.0000000 magnetization      -0.0000028
 augmentation part       -0.0008236 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       168.09211855
  -Hartree energ DENC   =      -336.02002067
  -exchange      EXHF   =        19.84147568
  -V(xc)+E(xc)   XCENC  =       -50.20505424
  PAW double counting   =     61027.03380357   -60966.46425226
  entropy T*S    EENTRO =         0.00493335
  eigenvalues    EBANDS =       -31.54569702
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03678783 eV

  energy without entropy =       -8.04172118  energy(sigma->0) =       -8.03843228
  exchange ACFDT corr.  =         0.00074147  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5586
    SETDIJ:  cpu time      1.2098: real time      1.2148
    TRIAL :  cpu time     25.8857: real time     26.0906
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     27.7297: real time     27.9450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2269509E-03  (-0.1633431E-03)
 number of electron       9.0000000 magnetization      -0.0000029
 augmentation part       -0.0008106 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       168.09211855
  -Hartree energ DENC   =      -335.97021962
  -exchange      EXHF   =        19.84124641
  -V(xc)+E(xc)   XCENC  =       -50.20511741
  PAW double counting   =     61034.45673919   -60973.88714751
  entropy T*S    EENTRO =         0.00493042
  eigenvalues    EBANDS =       -31.59546395
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03701478 eV

  energy without entropy =       -8.04194519  energy(sigma->0) =       -8.03865825
  exchange ACFDT corr.  =         0.00073808  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5582
    SETDIJ:  cpu time      1.2082: real time      1.2133
    TRIAL :  cpu time     25.9094: real time     26.1142
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     27.7508: real time     27.9665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1323515E-03  (-0.9573993E-04)
 number of electron       9.0000000 magnetization      -0.0000031
 augmentation part       -0.0008013 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       168.09211855
  -Hartree energ DENC   =      -335.91261680
  -exchange      EXHF   =        19.84076822
  -V(xc)+E(xc)   XCENC  =       -50.20527497
  PAW double counting   =     61039.10646799   -60978.53679341
  entropy T*S    EENTRO =         0.00493151
  eigenvalues    EBANDS =       -31.65264334
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03714713 eV

  energy without entropy =       -8.04207864  energy(sigma->0) =       -8.03879096
  exchange ACFDT corr.  =         0.00073763  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5586
    SETDIJ:  cpu time      1.2084: real time      1.2139
    TRIAL :  cpu time     25.8376: real time     26.0446
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time     27.6805: real time     27.8983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7938310E-04  (-0.6423313E-04)
 number of electron       9.0000000 magnetization      -0.0000032
 augmentation part       -0.0007949 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       168.09211855
  -Hartree energ DENC   =      -335.87863847
  -exchange      EXHF   =        19.84038677
  -V(xc)+E(xc)   XCENC  =       -50.20540272
  PAW double counting   =     61043.16062386   -60982.59094728
  entropy T*S    EENTRO =         0.00493444
  eigenvalues    EBANDS =       -31.68619495
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03722651 eV

  energy without entropy =       -8.04216095  energy(sigma->0) =       -8.03887132
  exchange ACFDT corr.  =         0.00073881  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5587
    SETDIJ:  cpu time      1.2085: real time      1.2136
    TRIAL :  cpu time     25.8827: real time     26.0875
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time     27.7250: real time     27.9404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5550690E-04  (-0.4599787E-04)
 number of electron       9.0000000 magnetization      -0.0000033
 augmentation part       -0.0007902 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       168.09211855
  -Hartree energ DENC   =      -335.87244186
  -exchange      EXHF   =        19.84021422
  -V(xc)+E(xc)   XCENC  =       -50.20546263
  PAW double counting   =     61047.19068617   -60986.62099200
  entropy T*S    EENTRO =         0.00493724
  eigenvalues    EBANDS =       -31.69223511
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03728202 eV

  energy without entropy =       -8.04221926  energy(sigma->0) =       -8.03892777
  exchange ACFDT corr.  =         0.00074052  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5586
    SETDIJ:  cpu time      1.2091: real time      1.2142
    TRIAL :  cpu time     25.9016: real time     26.1057
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time     27.7449: real time     27.9595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3948947E-04  (-0.2995776E-04)
 number of electron       9.0000000 magnetization      -0.0000034
 augmentation part       -0.0007865 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       168.09211855
  -Hartree energ DENC   =      -335.88226079
  -exchange      EXHF   =        19.84020215
  -V(xc)+E(xc)   XCENC  =       -50.20546853
  PAW double counting   =     61051.86886764   -60991.29918404
  entropy T*S    EENTRO =         0.00493885
  eigenvalues    EBANDS =       -31.68242994
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03732151 eV

  energy without entropy =       -8.04226036  energy(sigma->0) =       -8.03896779
  exchange ACFDT corr.  =         0.00074196  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5535: real time      0.5580
    SETDIJ:  cpu time      1.2079: real time      1.2130
    TRIAL :  cpu time     25.9265: real time     26.1301
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time     27.7680: real time     27.9822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2552885E-04  (-0.1836613E-04)
 number of electron       9.0000000 magnetization      -0.0000034
 augmentation part       -0.0007829 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       168.09211855
  -Hartree energ DENC   =      -335.89448325
  -exchange      EXHF   =        19.84025582
  -V(xc)+E(xc)   XCENC  =       -50.20544899
  PAW double counting   =     61057.15062931   -60996.58097975
  entropy T*S    EENTRO =         0.00493925
  eigenvalues    EBANDS =       -31.67027380
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03734704 eV

  energy without entropy =       -8.04228629  energy(sigma->0) =       -8.03899345
  exchange ACFDT corr.  =         0.00074275  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5591
    SETDIJ:  cpu time      1.2087: real time      1.2138
    TRIAL :  cpu time     25.9159: real time     26.1240
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time     27.7579: real time     27.9777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1571389E-04  (-0.1099308E-04)
 number of electron       9.0000000 magnetization      -0.0000034
 augmentation part       -0.0007791 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       168.09211855
  -Hartree energ DENC   =      -335.90157420
  -exchange      EXHF   =        19.84030338
  -V(xc)+E(xc)   XCENC  =       -50.20542771
  PAW double counting   =     61062.95285122   -61002.38321775
  entropy T*S    EENTRO =         0.00493905
  eigenvalues    EBANDS =       -31.66325169
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03736275 eV

  energy without entropy =       -8.04230180  energy(sigma->0) =       -8.03900910
  exchange ACFDT corr.  =         0.00074296  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5585
    SETDIJ:  cpu time      1.2084: real time      1.2135
    TRIAL :  cpu time     25.9138: real time     26.1166
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     25.9011: real time     26.1120
    CHARGE:  cpu time      0.0781: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time     53.6568: real time     54.0814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9343341E-05  (-0.6344284E-05)
 number of electron       9.0000000 magnetization      -0.0000034
 augmentation part       -0.0007751 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       168.09211855
  -Hartree energ DENC   =      -335.90276314
  -exchange      EXHF   =        19.84030141
  -V(xc)+E(xc)   XCENC  =       -50.20541535
  PAW double counting   =     61069.48694665   -61008.91732604
  entropy T*S    EENTRO =         0.00493879
  eigenvalues    EBANDS =       -31.66208439
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03737209 eV

  energy without entropy =       -8.04231089  energy(sigma->0) =       -8.03901836
  exchange ACFDT corr.  =         0.00074291  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9279


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1275       2 -70.9675       3 -71.1124
 
 
 
 E-fermi :   1.9945     XC(G=0):  -4.3749     alpha+bet : -7.1006

 Fermi energy:         1.9944810146

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7706      1.00000
      2      -9.6627      1.00000
      3      -6.3029      1.00000
      4      -2.1597      1.00000
      5       2.5012     -0.00099
      6       4.8559     -0.00000
      7       5.1966     -0.00000
      8       9.1831      0.00000
      9       9.3840      0.00000
     10      14.9889      0.00000
     11      14.9921      0.00000
     12      15.1240      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1605      1.00000
      2      -9.0475      1.00000
      3      -5.6768      1.00000
      4      -1.5377      1.00000
      5       3.0222     -0.00000
      6       5.3551     -0.00000
      7       5.6920     -0.00000
      8       9.2294      0.00000
      9       9.7839      0.00000
     10      10.1017      0.00000
     11      11.2824      0.00000
     12      12.2644      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.1605      1.00000
      2      -9.0475      1.00000
      3      -5.6768      1.00000
      4      -1.5377      1.00000
      5       3.0222     -0.00000
      6       5.3551     -0.00000
      7       5.6920     -0.00000
      8       9.2294      0.00000
      9       9.7839      0.00000
     10      10.1017      0.00000
     11      11.2824      0.00000
     12      12.2644      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.1605      1.00000
      2      -9.0475      1.00000
      3      -5.6768      1.00000
      4      -1.5377      1.00000
      5       3.0222     -0.00000
      6       5.3551     -0.00000
      7       5.6920     -0.00000
      8       9.2294      0.00000
      9       9.7839      0.00000
     10      10.1017      0.00000
     11      11.2824      0.00000
     12      12.2644      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3290      1.00000
      2      -7.1992      1.00000
      3      -3.8027      1.00000
      4       0.2848      1.00000
      5       3.3982     -0.00000
      6       4.7017     -0.00000
      7       5.6300     -0.00000
      8       6.9269     -0.00000
      9       7.2436     -0.00000
     10       8.4927      0.00000
     11      10.3467      0.00000
     12      10.9073      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3290      1.00000
      2      -7.1992      1.00000
      3      -3.8027      1.00000
      4       0.2848      1.00000
      5       3.3982     -0.00000
      6       4.7017     -0.00000
      7       5.6300     -0.00000
      8       6.9269     -0.00000
      9       7.2436     -0.00000
     10       8.4927      0.00000
     11      10.3467      0.00000
     12      10.9073      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3290      1.00000
      2      -7.1992      1.00000
      3      -3.8027      1.00000
      4       0.2848      1.00000
      5       3.3982     -0.00000
      6       4.7017     -0.00000
      7       5.6300     -0.00000
      8       6.9269     -0.00000
      9       7.2436     -0.00000
     10       8.4927      0.00000
     11      10.3467      0.00000
     12      10.9073      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2672      1.00000
      2      -4.1253      1.00000
      3      -2.0600      1.00000
      4      -0.7436      1.00000
      5       0.4745      1.00000
      6       3.2627     -0.00000
      7       3.7827     -0.00000
      8       6.9142     -0.00000
      9       7.5538      0.00000
     10       9.3409      0.00000
     11       9.3727      0.00000
     12      11.0804      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.2672      1.00000
      2      -4.1253      1.00000
      3      -2.0600      1.00000
      4      -0.7436      1.00000
      5       0.4745      1.00000
      6       3.2627     -0.00000
      7       3.7827     -0.00000
      8       6.9142     -0.00000
      9       7.5538      0.00000
     10       9.3409      0.00000
     11       9.3727      0.00000
     12      11.0805      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.2672      1.00000
      2      -4.1253      1.00000
      3      -2.0600      1.00000
      4      -0.7436      1.00000
      5       0.4745      1.00000
      6       3.2627     -0.00000
      7       3.7827     -0.00000
      8       6.9142     -0.00000
      9       7.5538      0.00000
     10       9.3409      0.00000
     11       9.3727      0.00000
     12      11.0804      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.9401      1.00000
      2      -7.8158      1.00000
      3      -4.4251      1.00000
      4      -0.3008      1.00000
      5       4.0079     -0.00000
      6       6.1270     -0.00000
      7       6.4956     -0.00000
      8       7.0747     -0.00000
      9       7.2574     -0.00000
     10       8.4006      0.00000
     11       9.1066      0.00000
     12      10.4958      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.9401      1.00000
      2      -7.8158      1.00000
      3      -4.4251      1.00000
      4      -0.3008      1.00000
      5       4.0079     -0.00000
      6       6.1270     -0.00000
      7       6.4956     -0.00000
      8       7.0747     -0.00000
      9       7.2574     -0.00000
     10       8.4006      0.00000
     11       9.1066      0.00000
     12      10.4952      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.9401      1.00000
      2      -7.8158      1.00000
      3      -4.4251      1.00000
      4      -0.3008      1.00000
      5       4.0079     -0.00000
      6       6.1270     -0.00000
      7       6.4956     -0.00000
      8       7.0747     -0.00000
      9       7.2574     -0.00000
     10       8.4006      0.00000
     11       9.1066      0.00000
     12      10.4980      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.4950      1.00000
      2      -5.3517      1.00000
      3      -1.9802      1.00000
      4       0.9551      1.00000
      5       2.2614     -0.03396
      6       3.2875     -0.00000
      7       5.0031     -0.00000
      8       6.1513     -0.00000
      9       6.5724     -0.00000
     10       7.4477     -0.00000
     11       8.5386      0.00000
     12       8.7330      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.4950      1.00000
      2      -5.3517      1.00000
      3      -1.9802      1.00000
      4       0.9551      1.00000
      5       2.2614     -0.03396
      6       3.2875     -0.00000
      7       5.0031     -0.00000
      8       6.1513     -0.00000
      9       6.5724     -0.00000
     10       7.4477     -0.00000
     11       8.5386      0.00000
     12       8.7330      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.4950      1.00000
      2      -5.3517      1.00000
      3      -1.9802      1.00000
      4       0.9551      1.00000
      5       2.2614     -0.03396
      6       3.2875     -0.00000
      7       5.0031     -0.00000
      8       6.1513     -0.00000
      9       6.5724     -0.00000
     10       7.4477     -0.00000
     11       8.5386      0.00000
     12       8.7330      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.4950      1.00000
      2      -5.3517      1.00000
      3      -1.9802      1.00000
      4       0.9551      1.00000
      5       2.2614     -0.03396
      6       3.2875     -0.00000
      7       5.0031     -0.00000
      8       6.1513     -0.00000
      9       6.5724     -0.00000
     10       7.4477     -0.00000
     11       8.5386      0.00000
     12       8.7330      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.4950      1.00000
      2      -5.3517      1.00000
      3      -1.9802      1.00000
      4       0.9551      1.00000
      5       2.2614     -0.03396
      6       3.2875     -0.00000
      7       5.0031     -0.00000
      8       6.1513     -0.00000
      9       6.5724     -0.00000
     10       7.4477     -0.00000
     11       8.5386      0.00000
     12       8.7330      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.4950      1.00000
      2      -5.3517      1.00000
      3      -1.9802      1.00000
      4       0.9551      1.00000
      5       2.2614     -0.03396
      6       3.2875     -0.00000
      7       5.0031     -0.00000
      8       6.1513     -0.00000
      9       6.5724     -0.00000
     10       7.4477     -0.00000
     11       8.5386      0.00000
     12       8.7330      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.8389      1.00000
      2      -3.8096      1.00000
      3      -2.0073      1.00000
      4      -1.3218      1.00000
      5       1.5577      1.00417
      6       2.0935      0.13522
      7       4.5619     -0.00000
      8       5.5975     -0.00000
      9       5.7204     -0.00000
     10       6.7616     -0.00000
     11       9.2699      0.00000
     12       9.6117      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8389      1.00000
      2      -3.8096      1.00000
      3      -2.0073      1.00000
      4      -1.3218      1.00000
      5       1.5577      1.00417
      6       2.0935      0.13523
      7       4.5619     -0.00000
      8       5.5975     -0.00000
      9       5.7204     -0.00000
     10       6.7616     -0.00000
     11       9.2698      0.00000
     12       9.6117      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8389      1.00000
      2      -3.8096      1.00000
      3      -2.0073      1.00000
      4      -1.3218      1.00000
      5       1.5577      1.00417
      6       2.0935      0.13521
      7       4.5619     -0.00000
      8       5.5975     -0.00000
      9       5.7204     -0.00000
     10       6.7616     -0.00000
     11       9.2699      0.00000
     12       9.6117      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.4354      1.00000
      2      -2.3185      1.00000
      3      -0.3253      1.00000
      4      -0.2289      1.00000
      5       1.0628      1.00000
      6       1.6220      1.01201
      7       2.8114     -0.00000
      8       4.9337     -0.00000
      9       5.4852     -0.00000
     10       5.6983     -0.00000
     11       8.3339      0.00000
     12       8.8280      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.4354      1.00000
      2      -2.3185      1.00000
      3      -0.3253      1.00000
      4      -0.2289      1.00000
      5       1.0628      1.00000
      6       1.6220      1.01201
      7       2.8114     -0.00000
      8       4.9337     -0.00000
      9       5.4852     -0.00000
     10       5.6983     -0.00000
     11       8.3339      0.00000
     12       8.8280      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.4354      1.00000
      2      -2.3185      1.00000
      3      -0.3253      1.00000
      4      -0.2289      1.00000
      5       1.0628      1.00000
      6       1.6220      1.01201
      7       2.8114     -0.00000
      8       4.9337     -0.00000
      9       5.4852     -0.00000
     10       5.6983     -0.00000
     11       8.3339      0.00000
     12       8.8280      0.00000
 Fermi energy:         1.9944810146

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7706      1.00000
      2      -9.6627      1.00000
      3      -6.3029      1.00000
      4      -2.1597      1.00000
      5       2.5012     -0.00099
      6       4.8559     -0.00000
      7       5.1966     -0.00000
      8       9.1831      0.00000
      9       9.3840      0.00000
     10      14.9889      0.00000
     11      14.9902      0.00000
     12      15.1240      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1605      1.00000
      2      -9.0475      1.00000
      3      -5.6768      1.00000
      4      -1.5377      1.00000
      5       3.0222     -0.00000
      6       5.3551     -0.00000
      7       5.6920     -0.00000
      8       9.2294      0.00000
      9       9.7839      0.00000
     10      10.1017      0.00000
     11      11.2824      0.00000
     12      12.2644      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.1605      1.00000
      2      -9.0475      1.00000
      3      -5.6768      1.00000
      4      -1.5377      1.00000
      5       3.0222     -0.00000
      6       5.3551     -0.00000
      7       5.6920     -0.00000
      8       9.2294      0.00000
      9       9.7839      0.00000
     10      10.1017      0.00000
     11      11.2824      0.00000
     12      12.2644      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.1605      1.00000
      2      -9.0475      1.00000
      3      -5.6768      1.00000
      4      -1.5377      1.00000
      5       3.0222     -0.00000
      6       5.3551     -0.00000
      7       5.6920     -0.00000
      8       9.2294      0.00000
      9       9.7839      0.00000
     10      10.1017      0.00000
     11      11.2824      0.00000
     12      12.2644      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3290      1.00000
      2      -7.1992      1.00000
      3      -3.8027      1.00000
      4       0.2848      1.00000
      5       3.3982     -0.00000
      6       4.7017     -0.00000
      7       5.6300     -0.00000
      8       6.9269     -0.00000
      9       7.2436     -0.00000
     10       8.4927      0.00000
     11      10.3467      0.00000
     12      10.9066      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3290      1.00000
      2      -7.1992      1.00000
      3      -3.8027      1.00000
      4       0.2848      1.00000
      5       3.3982     -0.00000
      6       4.7017     -0.00000
      7       5.6300     -0.00000
      8       6.9269     -0.00000
      9       7.2436     -0.00000
     10       8.4927      0.00000
     11      10.3467      0.00000
     12      10.9066      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3290      1.00000
      2      -7.1992      1.00000
      3      -3.8027      1.00000
      4       0.2848      1.00000
      5       3.3982     -0.00000
      6       4.7017     -0.00000
      7       5.6300     -0.00000
      8       6.9269     -0.00000
      9       7.2436     -0.00000
     10       8.4927      0.00000
     11      10.3467      0.00000
     12      10.9066      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2672      1.00000
      2      -4.1253      1.00000
      3      -2.0600      1.00000
      4      -0.7436      1.00000
      5       0.4745      1.00000
      6       3.2627     -0.00000
      7       3.7827     -0.00000
      8       6.9142     -0.00000
      9       7.5538      0.00000
     10       9.3409      0.00000
     11       9.3727      0.00000
     12      11.0801      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.2672      1.00000
      2      -4.1253      1.00000
      3      -2.0600      1.00000
      4      -0.7436      1.00000
      5       0.4745      1.00000
      6       3.2627     -0.00000
      7       3.7827     -0.00000
      8       6.9142     -0.00000
      9       7.5538      0.00000
     10       9.3409      0.00000
     11       9.3727      0.00000
     12      11.0798      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.2672      1.00000
      2      -4.1253      1.00000
      3      -2.0600      1.00000
      4      -0.7436      1.00000
      5       0.4745      1.00000
      6       3.2627     -0.00000
      7       3.7827     -0.00000
      8       6.9142     -0.00000
      9       7.5538      0.00000
     10       9.3409      0.00000
     11       9.3727      0.00000
     12      11.0724      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.9401      1.00000
      2      -7.8158      1.00000
      3      -4.4251      1.00000
      4      -0.3008      1.00000
      5       4.0079     -0.00000
      6       6.1270     -0.00000
      7       6.4956     -0.00000
      8       7.0747     -0.00000
      9       7.2574     -0.00000
     10       8.4006      0.00000
     11       9.1067      0.00000
     12      10.4920      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.9401      1.00000
      2      -7.8158      1.00000
      3      -4.4251      1.00000
      4      -0.3008      1.00000
      5       4.0079     -0.00000
      6       6.1270     -0.00000
      7       6.4956     -0.00000
      8       7.0747     -0.00000
      9       7.2574     -0.00000
     10       8.4006      0.00000
     11       9.1067      0.00000
     12      10.4920      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.9401      1.00000
      2      -7.8158      1.00000
      3      -4.4251      1.00000
      4      -0.3008      1.00000
      5       4.0079     -0.00000
      6       6.1270     -0.00000
      7       6.4956     -0.00000
      8       7.0747     -0.00000
      9       7.2574     -0.00000
     10       8.4006      0.00000
     11       9.1067      0.00000
     12      10.4920      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.4950      1.00000
      2      -5.3517      1.00000
      3      -1.9802      1.00000
      4       0.9551      1.00000
      5       2.2614     -0.03396
      6       3.2875     -0.00000
      7       5.0031     -0.00000
      8       6.1513     -0.00000
      9       6.5724     -0.00000
     10       7.4477     -0.00000
     11       8.5386      0.00000
     12       8.7330      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.4950      1.00000
      2      -5.3517      1.00000
      3      -1.9802      1.00000
      4       0.9551      1.00000
      5       2.2614     -0.03396
      6       3.2875     -0.00000
      7       5.0031     -0.00000
      8       6.1513     -0.00000
      9       6.5724     -0.00000
     10       7.4477     -0.00000
     11       8.5386      0.00000
     12       8.7330      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.4950      1.00000
      2      -5.3517      1.00000
      3      -1.9802      1.00000
      4       0.9551      1.00000
      5       2.2614     -0.03396
      6       3.2875     -0.00000
      7       5.0031     -0.00000
      8       6.1513     -0.00000
      9       6.5724     -0.00000
     10       7.4477     -0.00000
     11       8.5386      0.00000
     12       8.7330      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.4950      1.00000
      2      -5.3517      1.00000
      3      -1.9802      1.00000
      4       0.9551      1.00000
      5       2.2614     -0.03396
      6       3.2875     -0.00000
      7       5.0031     -0.00000
      8       6.1513     -0.00000
      9       6.5724     -0.00000
     10       7.4477     -0.00000
     11       8.5386      0.00000
     12       8.7330      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.4950      1.00000
      2      -5.3517      1.00000
      3      -1.9802      1.00000
      4       0.9551      1.00000
      5       2.2614     -0.03396
      6       3.2875     -0.00000
      7       5.0031     -0.00000
      8       6.1513     -0.00000
      9       6.5724     -0.00000
     10       7.4477     -0.00000
     11       8.5386      0.00000
     12       8.7330      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.4950      1.00000
      2      -5.3517      1.00000
      3      -1.9802      1.00000
      4       0.9551      1.00000
      5       2.2614     -0.03396
      6       3.2875     -0.00000
      7       5.0031     -0.00000
      8       6.1513     -0.00000
      9       6.5724     -0.00000
     10       7.4477     -0.00000
     11       8.5386      0.00000
     12       8.7330      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.8389      1.00000
      2      -3.8096      1.00000
      3      -2.0073      1.00000
      4      -1.3218      1.00000
      5       1.5577      1.00417
      6       2.0935      0.13525
      7       4.5619     -0.00000
      8       5.5975     -0.00000
      9       5.7204     -0.00000
     10       6.7616     -0.00000
     11       9.2699      0.00000
     12       9.6117      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8389      1.00000
      2      -3.8096      1.00000
      3      -2.0073      1.00000
      4      -1.3218      1.00000
      5       1.5577      1.00417
      6       2.0935      0.13525
      7       4.5619     -0.00000
      8       5.5975     -0.00000
      9       5.7204     -0.00000
     10       6.7616     -0.00000
     11       9.2698      0.00000
     12       9.6117      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8389      1.00000
      2      -3.8096      1.00000
      3      -2.0073      1.00000
      4      -1.3218      1.00000
      5       1.5577      1.00417
      6       2.0935      0.13526
      7       4.5619     -0.00000
      8       5.5975     -0.00000
      9       5.7204     -0.00000
     10       6.7616     -0.00000
     11       9.2699      0.00000
     12       9.6117      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.4354      1.00000
      2      -2.3185      1.00000
      3      -0.3253      1.00000
      4      -0.2289      1.00000
      5       1.0627      1.00000
      6       1.6220      1.01201
      7       2.8114     -0.00000
      8       4.9337     -0.00000
      9       5.4852     -0.00000
     10       5.6983     -0.00000
     11       8.3339      0.00000
     12       8.8280      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.4354      1.00000
      2      -2.3185      1.00000
      3      -0.3253      1.00000
      4      -0.2289      1.00000
      5       1.0627      1.00000
      6       1.6220      1.01201
      7       2.8114     -0.00000
      8       4.9337     -0.00000
      9       5.4852     -0.00000
     10       5.6983     -0.00000
     11       8.3339      0.00000
     12       8.8280      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.4354      1.00000
      2      -2.3185      1.00000
      3      -0.3253      1.00000
      4      -0.2289      1.00000
      5       1.0627      1.00000
      6       1.6220      1.01201
      7       2.8114     -0.00000
      8       4.9337     -0.00000
      9       5.4852     -0.00000
     10       5.6983     -0.00000
     11       8.3339      0.00000
     12       8.8280      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
  8.109  13.845  -0.000  -0.003   0.000  -0.000  -0.009   0.000
 13.845  23.630  -0.000  -0.005   0.000  -0.000  -0.015   0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.003  -0.005  -0.000   1.879  -0.000  -0.000   5.474  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.793  -0.000   0.000
 -0.009  -0.015  -0.000   5.474  -0.000  -0.000  15.802  -0.000
  0.000   0.000   0.000  -0.000   5.471   0.000  -0.000  15.793
 pseudopotential strength for first ion, spin component:           2
  8.109  13.845   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.845  23.630   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.003  -0.005  -0.000   1.879  -0.000  -0.000   5.474  -0.000
  0.000   0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
  0.000   0.000   5.471  -0.000   0.000  15.793  -0.000   0.000
 -0.009  -0.015  -0.000   5.474  -0.000  -0.000  15.802  -0.000
  0.000   0.000   0.000  -0.000   5.471   0.000  -0.000  15.793
 total augmentation occupancy for first ion, spin component:           1
114.809 -61.334  -0.000   0.132  -0.000   0.000  -0.059   0.000
-61.334  32.767   0.000  -0.079   0.000  -0.000   0.033  -0.000
 -0.000   0.000   2.198   0.000  -0.000  -0.340  -0.000   0.000
  0.132  -0.079   0.000   1.652   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.198   0.000  -0.000  -0.340
  0.000  -0.000  -0.340  -0.000   0.000   0.053   0.000  -0.000
 -0.059   0.033  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.340  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     16.6988: real time     16.8144
    FORNL :  cpu time      0.2454: real time      0.2490
    FORCOR:  cpu time      1.7681: real time      1.7777
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.717E-06 -.105E-05 0.122E+03   -.944E-13 -.562E-13 -.121E+03   0.537E-06 0.106E-05 -.159E+01
   -.205E-06 0.488E-06 0.506E+00   0.144E-12 0.862E-13 -.425E+00   0.438E-07 -.492E-06 -.174E+00
   0.636E-06 0.113E-05 -.123E+03   -.550E-13 -.304E-13 0.121E+03   -.671E-06 -.110E-05 0.183E+01
 -----------------------------------------------------------------------------------------------
   0.192E-05 0.188E-05 -.566E-01   -.554E-14 -.486E-15 0.000E+00   -.907E-07 -.530E-06 0.660E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000      0.157436
      2.85746      1.64976      2.31992         0.000000      0.000000     -0.092159
      0.00000      0.00000      4.60780         0.000000      0.000000     -0.065277
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001      0.012050


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.03737209 eV

  energy  without entropy=       -8.04231089  energy(sigma->0) =       -8.03901836
 
 d Force = 0.1956282E-02[ 0.170E-02, 0.221E-02]  d Energy = 0.2010837E-02-0.546E-04
 d Force =-0.1862780E+01[-0.187E+01,-0.186E+01]  d Ewald  =-0.1862780E+01 0.461E-06


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


    POTLOK:  cpu time      1.7714: real time      1.7811


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.615E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   8.7762
 eigenvalue spectrum of G is  8.7762


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


    WAVPRE:  cpu time      0.0046: real time      0.0564
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0146: real time      0.0146
    POTLOK:  cpu time      1.7743: real time      1.7842
    EDDIAG:  cpu time     25.9133: real time     26.1205
    CHARGE:  cpu time      0.0777: real time      0.0786
 writing wavefunctions
     LOOP+:  cpu time    434.9443: real time    439.0683


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


    POTLOK:  cpu time      0.5549: real time      0.5596
    SETDIJ:  cpu time      1.2136: real time      1.2191
    TRIAL :  cpu time     25.9316: real time     26.1388
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time     27.7815: real time     28.0003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1185271E-01  (-0.5883504E-02)
 number of electron       9.0000000 magnetization      -0.0000037
 augmentation part       -0.0009947 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -337.92464345
  -exchange      EXHF   =        19.85951671
  -V(xc)+E(xc)   XCENC  =       -50.19881298
  PAW double counting   =     60803.08811292   -60742.52081031
  entropy T*S    EENTRO =         0.00446441
  eigenvalues    EBANDS =       -32.73037882
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02551004 eV

  energy without entropy =       -8.02997445  energy(sigma->0) =       -8.02699818
  exchange ACFDT corr.  =         0.00060135  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5591
    SETDIJ:  cpu time      1.2128: real time      1.2179
    TRIAL :  cpu time     25.9073: real time     26.1120
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time     27.7547: real time     27.9701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4971120E-02  (-0.5142269E-02)
 number of electron       9.0000000 magnetization      -0.0000036
 augmentation part       -0.0009338 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -338.33966259
  -exchange      EXHF   =        19.86385932
  -V(xc)+E(xc)   XCENC  =       -50.19730198
  PAW double counting   =     60814.85192421   -60754.28463480
  entropy T*S    EENTRO =         0.00443155
  eigenvalues    EBANDS =       -32.32614564
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03048116 eV

  energy without entropy =       -8.03491271  energy(sigma->0) =       -8.03195834
  exchange ACFDT corr.  =         0.00063591  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5583
    SETDIJ:  cpu time      1.2122: real time      1.2174
    TRIAL :  cpu time     25.8854: real time     26.0895
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     27.7312: real time     27.9460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4079243E-02  (-0.2991620E-02)
 number of electron       9.0000000 magnetization      -0.0000037
 augmentation part       -0.0008718 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -338.76334531
  -exchange      EXHF   =        19.86858215
  -V(xc)+E(xc)   XCENC  =       -50.19562428
  PAW double counting   =     60835.74796742   -60775.18057238
  entropy T*S    EENTRO =         0.00440095
  eigenvalues    EBANDS =       -31.91301547
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03456040 eV

  energy without entropy =       -8.03896135  energy(sigma->0) =       -8.03602739
  exchange ACFDT corr.  =         0.00057297  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5534: real time      0.5590
    SETDIJ:  cpu time      1.2124: real time      1.2175
    TRIAL :  cpu time     25.9177: real time     26.1225
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0778: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time     27.7629: real time     27.9793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2358196E-02  (-0.1619596E-02)
 number of electron       9.0000000 magnetization      -0.0000038
 augmentation part       -0.0008186 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -338.99026582
  -exchange      EXHF   =        19.87157115
  -V(xc)+E(xc)   XCENC  =       -50.19452411
  PAW double counting   =     60861.67531299   -60801.10781230
  entropy T*S    EENTRO =         0.00437661
  eigenvalues    EBANDS =       -31.69261737
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03691860 eV

  energy without entropy =       -8.04129521  energy(sigma->0) =       -8.03837747
  exchange ACFDT corr.  =         0.00055837  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5584
    SETDIJ:  cpu time      1.2143: real time      1.2194
    TRIAL :  cpu time     25.8755: real time     26.0804
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     27.7234: real time     27.9390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280350E-02  (-0.8787377E-03)
 number of electron       9.0000000 magnetization      -0.0000040
 augmentation part       -0.0007763 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -339.01446674
  -exchange      EXHF   =        19.87251203
  -V(xc)+E(xc)   XCENC  =       -50.19414511
  PAW double counting   =     60885.66039431   -60825.09275449
  entropy T*S    EENTRO =         0.00435971
  eigenvalues    EBANDS =       -31.67113147
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03819895 eV

  energy without entropy =       -8.04255866  energy(sigma->0) =       -8.03965219
  exchange ACFDT corr.  =         0.00054686  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5587
    SETDIJ:  cpu time      1.2133: real time      1.2184
    TRIAL :  cpu time     25.8842: real time     26.0896
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0780: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time     27.7309: real time     27.9473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7026817E-03  (-0.4971213E-03)
 number of electron       9.0000000 magnetization      -0.0000042
 augmentation part       -0.0007440 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -338.92764362
  -exchange      EXHF   =        19.87209464
  -V(xc)+E(xc)   XCENC  =       -50.19425945
  PAW double counting   =     60906.36472015   -60845.79697839
  entropy T*S    EENTRO =         0.00435026
  eigenvalues    EBANDS =       -31.75821059
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03890163 eV

  energy without entropy =       -8.04325190  energy(sigma->0) =       -8.04035172
  exchange ACFDT corr.  =         0.00053895  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5585
    SETDIJ:  cpu time      1.2098: real time      1.2150
    TRIAL :  cpu time     25.8667: real time     26.0720
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time     27.7103: real time     27.9264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3973110E-03  (-0.2869198E-03)
 number of electron       9.0000000 magnetization      -0.0000045
 augmentation part       -0.0007192 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -338.82703564
  -exchange      EXHF   =        19.87123078
  -V(xc)+E(xc)   XCENC  =       -50.19454862
  PAW double counting   =     60925.13134782   -60864.56347610
  entropy T*S    EENTRO =         0.00434702
  eigenvalues    EBANDS =       -31.85818336
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03929894 eV

  energy without entropy =       -8.04364596  energy(sigma->0) =       -8.04074795
  exchange ACFDT corr.  =         0.00053458  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5590
    SETDIJ:  cpu time      1.2109: real time      1.2160
    TRIAL :  cpu time     25.8657: real time     26.0715
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0781: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time     27.7105: real time     27.9270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2354520E-03  (-0.1898607E-03)
 number of electron       9.0000000 magnetization      -0.0000047
 augmentation part       -0.0006995 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -338.76803641
  -exchange      EXHF   =        19.87054233
  -V(xc)+E(xc)   XCENC  =       -50.19479148
  PAW double counting   =     60944.91781065   -60884.34995243
  entropy T*S    EENTRO =         0.00434735
  eigenvalues    EBANDS =       -31.91646999
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03953440 eV

  energy without entropy =       -8.04388174  energy(sigma->0) =       -8.04098351
  exchange ACFDT corr.  =         0.00053309  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5583
    SETDIJ:  cpu time      1.2127: real time      1.2179
    TRIAL :  cpu time     25.8823: real time     26.0902
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time     27.7284: real time     27.9469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1614972E-03  (-0.1292865E-03)
 number of electron       9.0000000 magnetization      -0.0000049
 augmentation part       -0.0006835 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -338.75782078
  -exchange      EXHF   =        19.87023502
  -V(xc)+E(xc)   XCENC  =       -50.19490918
  PAW double counting   =     60966.35241098   -60905.78456647
  entropy T*S    EENTRO =         0.00434847
  eigenvalues    EBANDS =       -31.92640872
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03969589 eV

  energy without entropy =       -8.04404436  energy(sigma->0) =       -8.04114538
  exchange ACFDT corr.  =         0.00053327  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5536: real time      0.5582
    SETDIJ:  cpu time      1.2112: real time      1.2166
    TRIAL :  cpu time     25.8745: real time     26.0789
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     27.7191: real time     27.9346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081659E-03  (-0.7703766E-04)
 number of electron       9.0000000 magnetization      -0.0000050
 augmentation part       -0.0006697 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -338.77533998
  -exchange      EXHF   =        19.87021978
  -V(xc)+E(xc)   XCENC  =       -50.19492185
  PAW double counting   =     60989.32163004   -60928.75379737
  entropy T*S    EENTRO =         0.00434874
  eigenvalues    EBANDS =       -31.90895907
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03980406 eV

  energy without entropy =       -8.04415279  energy(sigma->0) =       -8.04125364
  exchange ACFDT corr.  =         0.00053385  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5592
    SETDIJ:  cpu time      1.2107: real time      1.2158
    TRIAL :  cpu time     25.8800: real time     26.0853
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     27.7247: real time     27.9410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6348371E-04  (-0.4244023E-04)
 number of electron       9.0000000 magnetization      -0.0000051
 augmentation part       -0.0006572 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -338.79657396
  -exchange      EXHF   =        19.87032078
  -V(xc)+E(xc)   XCENC  =       -50.19488204
  PAW double counting   =     61013.60305792   -60953.03528867
  entropy T*S    EENTRO =         0.00434791
  eigenvalues    EBANDS =       -31.88786621
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03986754 eV

  energy without entropy =       -8.04421545  energy(sigma->0) =       -8.04131685
  exchange ACFDT corr.  =         0.00053404  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5589
    SETDIJ:  cpu time      1.2116: real time      1.2165
    TRIAL :  cpu time     25.8560: real time     26.0615
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     27.7018: real time     27.9179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3483040E-04  (-0.2262790E-04)
 number of electron       9.0000000 magnetization      -0.0000052
 augmentation part       -0.0006459 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -338.80865204
  -exchange      EXHF   =        19.87040639
  -V(xc)+E(xc)   XCENC  =       -50.19483838
  PAW double counting   =     61037.63831847   -60977.07058549
  entropy T*S    EENTRO =         0.00434659
  eigenvalues    EBANDS =       -31.87591514
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03990237 eV

  energy without entropy =       -8.04424897  energy(sigma->0) =       -8.04135124
  exchange ACFDT corr.  =         0.00053369  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5586
    SETDIJ:  cpu time      1.2110: real time      1.2161
    TRIAL :  cpu time     25.8719: real time     26.0775
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time     27.7158: real time     27.9322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1844786E-04  (-0.1185602E-04)
 number of electron       9.0000000 magnetization      -0.0000052
 augmentation part       -0.0006363 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -338.81050241
  -exchange      EXHF   =        19.87042826
  -V(xc)+E(xc)   XCENC  =       -50.19481153
  PAW double counting   =     61060.49254961   -60999.92484723
  entropy T*S    EENTRO =         0.00434542
  eigenvalues    EBANDS =       -31.87410002
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03992082 eV

  energy without entropy =       -8.04426624  energy(sigma->0) =       -8.04136929
  exchange ACFDT corr.  =         0.00053310  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5537: real time      0.5587
    SETDIJ:  cpu time      1.2110: real time      1.2161
    TRIAL :  cpu time     25.8982: real time     26.1030
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     25.8866: real time     26.0989
    CHARGE:  cpu time      0.0782: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time     53.6297: real time     54.0580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9755480E-05  (-0.6577549E-05)
 number of electron       9.0000000 magnetization      -0.0000053
 augmentation part       -0.0006292 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       171.17111969
  -Hartree energ DENC   =      -338.80709141
  -exchange      EXHF   =        19.87036397
  -V(xc)+E(xc)   XCENC  =       -50.19480163
  PAW double counting   =     61080.59284684   -61020.02514285
  entropy T*S    EENTRO =         0.00434468
  eigenvalues    EBANDS =       -31.87750509
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03993058 eV

  energy without entropy =       -8.04427525  energy(sigma->0) =       -8.04137880
  exchange ACFDT corr.  =         0.00053259  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0281


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1302       2 -70.9740       3 -71.1217
 
 
 
 E-fermi :   2.0088     XC(G=0):  -4.3673     alpha+bet : -7.1006

 Fermi energy:         2.0087953170

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8217      1.00000
      2      -9.6883      1.00000
      3      -6.2859      1.00000
      4      -2.1561      1.00000
      5       2.5312     -0.00069
      6       4.8680     -0.00000
      7       5.2174     -0.00000
      8       9.2033      0.00000
      9       9.3926      0.00000
     10      14.9409      0.00000
     11      14.9429      0.00000
     12      15.0733      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2118      1.00000
      2      -9.0733      1.00000
      3      -5.6596      1.00000
      4      -1.5337      1.00000
      5       3.0515     -0.00000
      6       5.3668     -0.00000
      7       5.7122     -0.00000
      8       9.2051      0.00000
      9       9.7923      0.00000
     10      10.0994      0.00000
     11      11.2572      0.00000
     12      12.2148      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2118      1.00000
      2      -9.0733      1.00000
      3      -5.6596      1.00000
      4      -1.5337      1.00000
      5       3.0515     -0.00000
      6       5.3668     -0.00000
      7       5.7122     -0.00000
      8       9.2051      0.00000
      9       9.7923      0.00000
     10      10.0994      0.00000
     11      11.2572      0.00000
     12      12.2148      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2118      1.00000
      2      -9.0733      1.00000
      3      -5.6596      1.00000
      4      -1.5337      1.00000
      5       3.0515     -0.00000
      6       5.3668     -0.00000
      7       5.7122     -0.00000
      8       9.2051      0.00000
      9       9.7923      0.00000
     10      10.0994      0.00000
     11      11.2572      0.00000
     12      12.2148      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3807      1.00000
      2      -7.2254      1.00000
      3      -3.7857      1.00000
      4       0.2886      1.00000
      5       3.3543     -0.00000
      6       4.7175     -0.00000
      7       5.6120     -0.00000
      8       6.9384     -0.00000
      9       7.2647     -0.00000
     10       8.5051      0.00000
     11      10.2967      0.00000
     12      10.9009      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3807      1.00000
      2      -7.2254      1.00000
      3      -3.7857      1.00000
      4       0.2886      1.00000
      5       3.3543     -0.00000
      6       4.7175     -0.00000
      7       5.6120     -0.00000
      8       6.9384     -0.00000
      9       7.2647     -0.00000
     10       8.5051      0.00000
     11      10.2967      0.00000
     12      10.9009      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3807      1.00000
      2      -7.2254      1.00000
      3      -3.7857      1.00000
      4       0.2886      1.00000
      5       3.3543     -0.00000
      6       4.7175     -0.00000
      7       5.6120     -0.00000
      8       6.9384     -0.00000
      9       7.2647     -0.00000
     10       8.5051      0.00000
     11      10.2967      0.00000
     12      10.9009      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3198      1.00000
      2      -4.1527      1.00000
      3      -2.1095      1.00000
      4      -0.7380      1.00000
      5       0.4569      1.00000
      6       3.2663     -0.00000
      7       3.7992     -0.00000
      8       6.9326     -0.00000
      9       7.5646      0.00000
     10       9.3227      0.00000
     11       9.3446      0.00000
     12      11.0522      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3198      1.00000
      2      -4.1527      1.00000
      3      -2.1095      1.00000
      4      -0.7380      1.00000
      5       0.4569      1.00000
      6       3.2663     -0.00000
      7       3.7992     -0.00000
      8       6.9326     -0.00000
      9       7.5646      0.00000
     10       9.3227      0.00000
     11       9.3446      0.00000
     12      11.0529      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3198      1.00000
      2      -4.1527      1.00000
      3      -2.1095      1.00000
      4      -0.7380      1.00000
      5       0.4569      1.00000
      6       3.2663     -0.00000
      7       3.7992     -0.00000
      8       6.9326     -0.00000
      9       7.5646      0.00000
     10       9.3227      0.00000
     11       9.3446      0.00000
     12      11.0525      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.9916      1.00000
      2      -7.8418      1.00000
      3      -4.4078      1.00000
      4      -0.2962      1.00000
      5       4.0325     -0.00000
      6       6.1199     -0.00000
      7       6.4908     -0.00000
      8       7.0427     -0.00000
      9       7.2393     -0.00000
     10       8.3710      0.00000
     11       9.0922      0.00000
     12      10.5148      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.9916      1.00000
      2      -7.8418      1.00000
      3      -4.4078      1.00000
      4      -0.2962      1.00000
      5       4.0325     -0.00000
      6       6.1199     -0.00000
      7       6.4908     -0.00000
      8       7.0427     -0.00000
      9       7.2393     -0.00000
     10       8.3710      0.00000
     11       9.0922      0.00000
     12      10.5145      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.9916      1.00000
      2      -7.8418      1.00000
      3      -4.4078      1.00000
      4      -0.2962      1.00000
      5       4.0325     -0.00000
      6       6.1199     -0.00000
      7       6.4908     -0.00000
      8       7.0427     -0.00000
      9       7.2393     -0.00000
     10       8.3710      0.00000
     11       9.0922      0.00000
     12      10.5161      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.5471      1.00000
      2      -5.3784      1.00000
      3      -1.9653      1.00000
      4       0.9119      1.00000
      5       2.2567     -0.03544
      6       3.2626     -0.00000
      7       4.9606     -0.00000
      8       6.1645     -0.00000
      9       6.5890     -0.00000
     10       7.4376     -0.00000
     11       8.5488      0.00000
     12       8.7558      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.5471      1.00000
      2      -5.3784      1.00000
      3      -1.9653      1.00000
      4       0.9119      1.00000
      5       2.2567     -0.03544
      6       3.2626     -0.00000
      7       4.9606     -0.00000
      8       6.1645     -0.00000
      9       6.5889     -0.00000
     10       7.4376     -0.00000
     11       8.5488      0.00000
     12       8.7558      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.5471      1.00000
      2      -5.3784      1.00000
      3      -1.9653      1.00000
      4       0.9119      1.00000
      5       2.2567     -0.03544
      6       3.2626     -0.00000
      7       4.9606     -0.00000
      8       6.1645     -0.00000
      9       6.5890     -0.00000
     10       7.4376     -0.00000
     11       8.5488      0.00000
     12       8.7558      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.5471      1.00000
      2      -5.3784      1.00000
      3      -1.9653      1.00000
      4       0.9119      1.00000
      5       2.2567     -0.03544
      6       3.2626     -0.00000
      7       4.9606     -0.00000
      8       6.1645     -0.00000
      9       6.5890     -0.00000
     10       7.4376     -0.00000
     11       8.5488      0.00000
     12       8.7558      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.5471      1.00000
      2      -5.3784      1.00000
      3      -1.9653      1.00000
      4       0.9119      1.00000
      5       2.2567     -0.03544
      6       3.2626     -0.00000
      7       4.9606     -0.00000
      8       6.1645     -0.00000
      9       6.5890     -0.00000
     10       7.4376     -0.00000
     11       8.5488      0.00000
     12       8.7558      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.5471      1.00000
      2      -5.3784      1.00000
      3      -1.9653      1.00000
      4       0.9119      1.00000
      5       2.2567     -0.03544
      6       3.2626     -0.00000
      7       4.9606     -0.00000
      8       6.1645     -0.00000
      9       6.5889     -0.00000
     10       7.4376     -0.00000
     11       8.5488      0.00000
     12       8.7558      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.8911      1.00000
      2      -3.8631      1.00000
      3      -2.0387      1.00000
      4      -1.3435      1.00000
      5       1.5725      1.00419
      6       2.1048      0.14402
      7       4.5241     -0.00000
      8       5.6031     -0.00000
      9       5.7168     -0.00000
     10       6.7415     -0.00000
     11       9.3042      0.00000
     12       9.6310      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8911      1.00000
      2      -3.8631      1.00000
      3      -2.0387      1.00000
      4      -1.3435      1.00000
      5       1.5725      1.00419
      6       2.1048      0.14403
      7       4.5241     -0.00000
      8       5.6031     -0.00000
      9       5.7168     -0.00000
     10       6.7415     -0.00000
     11       9.3041      0.00000
     12       9.6310      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8911      1.00000
      2      -3.8631      1.00000
      3      -2.0387      1.00000
      4      -1.3435      1.00000
      5       1.5725      1.00419
      6       2.1048      0.14401
      7       4.5241     -0.00000
      8       5.6031     -0.00000
      9       5.7168     -0.00000
     10       6.7415     -0.00000
     11       9.3042      0.00000
     12       9.6310      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.4881      1.00000
      2      -2.3467      1.00000
      3      -0.3708      1.00000
      4      -0.2818      1.00000
      5       1.0640      1.00000
      6       1.5935      1.00609
      7       2.8005     -0.00000
      8       4.9375     -0.00000
      9       5.5022     -0.00000
     10       5.7177     -0.00000
     11       8.3545      0.00000
     12       8.8377      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.4881      1.00000
      2      -2.3467      1.00000
      3      -0.3708      1.00000
      4      -0.2818      1.00000
      5       1.0640      1.00000
      6       1.5935      1.00609
      7       2.8005     -0.00000
      8       4.9375     -0.00000
      9       5.5022     -0.00000
     10       5.7177     -0.00000
     11       8.3545      0.00000
     12       8.8377      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.4881      1.00000
      2      -2.3467      1.00000
      3      -0.3708      1.00000
      4      -0.2818      1.00000
      5       1.0640      1.00000
      6       1.5935      1.00609
      7       2.8005     -0.00000
      8       4.9375     -0.00000
      9       5.5022     -0.00000
     10       5.7177     -0.00000
     11       8.3545      0.00000
     12       8.8377      0.00000
 Fermi energy:         2.0087953170

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8217      1.00000
      2      -9.6883      1.00000
      3      -6.2859      1.00000
      4      -2.1561      1.00000
      5       2.5312     -0.00069
      6       4.8680     -0.00000
      7       5.2174     -0.00000
      8       9.2033      0.00000
      9       9.3926      0.00000
     10      14.9409      0.00000
     11      14.9418      0.00000
     12      15.0733      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2118      1.00000
      2      -9.0733      1.00000
      3      -5.6596      1.00000
      4      -1.5337      1.00000
      5       3.0515     -0.00000
      6       5.3668     -0.00000
      7       5.7122     -0.00000
      8       9.2051      0.00000
      9       9.7923      0.00000
     10      10.0994      0.00000
     11      11.2572      0.00000
     12      12.2148      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2118      1.00000
      2      -9.0733      1.00000
      3      -5.6596      1.00000
      4      -1.5337      1.00000
      5       3.0515     -0.00000
      6       5.3668     -0.00000
      7       5.7122     -0.00000
      8       9.2051      0.00000
      9       9.7923      0.00000
     10      10.0994      0.00000
     11      11.2572      0.00000
     12      12.2148      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2118      1.00000
      2      -9.0733      1.00000
      3      -5.6596      1.00000
      4      -1.5337      1.00000
      5       3.0515     -0.00000
      6       5.3668     -0.00000
      7       5.7122     -0.00000
      8       9.2051      0.00000
      9       9.7923      0.00000
     10      10.0994      0.00000
     11      11.2572      0.00000
     12      12.2148      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3807      1.00000
      2      -7.2254      1.00000
      3      -3.7857      1.00000
      4       0.2886      1.00000
      5       3.3543     -0.00000
      6       4.7175     -0.00000
      7       5.6120     -0.00000
      8       6.9384     -0.00000
      9       7.2647     -0.00000
     10       8.5051      0.00000
     11      10.2967      0.00000
     12      10.9008      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3807      1.00000
      2      -7.2254      1.00000
      3      -3.7857      1.00000
      4       0.2886      1.00000
      5       3.3543     -0.00000
      6       4.7175     -0.00000
      7       5.6120     -0.00000
      8       6.9384     -0.00000
      9       7.2647     -0.00000
     10       8.5051      0.00000
     11      10.2967      0.00000
     12      10.9008      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.3807      1.00000
      2      -7.2254      1.00000
      3      -3.7857      1.00000
      4       0.2886      1.00000
      5       3.3543     -0.00000
      6       4.7175     -0.00000
      7       5.6120     -0.00000
      8       6.9384     -0.00000
      9       7.2647     -0.00000
     10       8.5051      0.00000
     11      10.2967      0.00000
     12      10.9008      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3198      1.00000
      2      -4.1527      1.00000
      3      -2.1095      1.00000
      4      -0.7380      1.00000
      5       0.4569      1.00000
      6       3.2663     -0.00000
      7       3.7992     -0.00000
      8       6.9326     -0.00000
      9       7.5646      0.00000
     10       9.3227      0.00000
     11       9.3446      0.00000
     12      11.0512      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3198      1.00000
      2      -4.1527      1.00000
      3      -2.1095      1.00000
      4      -0.7380      1.00000
      5       0.4569      1.00000
      6       3.2663     -0.00000
      7       3.7992     -0.00000
      8       6.9326     -0.00000
      9       7.5646      0.00000
     10       9.3227      0.00000
     11       9.3446      0.00000
     12      11.0494      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3198      1.00000
      2      -4.1527      1.00000
      3      -2.1095      1.00000
      4      -0.7380      1.00000
      5       0.4569      1.00000
      6       3.2663     -0.00000
      7       3.7992     -0.00000
      8       6.9326     -0.00000
      9       7.5646      0.00000
     10       9.3227      0.00000
     11       9.3446      0.00000
     12      11.0253      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.9916      1.00000
      2      -7.8418      1.00000
      3      -4.4078      1.00000
      4      -0.2962      1.00000
      5       4.0324     -0.00000
      6       6.1199     -0.00000
      7       6.4908     -0.00000
      8       7.0427     -0.00000
      9       7.2393     -0.00000
     10       8.3710      0.00000
     11       9.0922      0.00000
     12      10.5122      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.9916      1.00000
      2      -7.8418      1.00000
      3      -4.4078      1.00000
      4      -0.2962      1.00000
      5       4.0324     -0.00000
      6       6.1199     -0.00000
      7       6.4908     -0.00000
      8       7.0427     -0.00000
      9       7.2393     -0.00000
     10       8.3710      0.00000
     11       9.0922      0.00000
     12      10.5122      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -9.9916      1.00000
      2      -7.8418      1.00000
      3      -4.4078      1.00000
      4      -0.2962      1.00000
      5       4.0324     -0.00000
      6       6.1199     -0.00000
      7       6.4908     -0.00000
      8       7.0427     -0.00000
      9       7.2393     -0.00000
     10       8.3710      0.00000
     11       9.0922      0.00000
     12      10.5122      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.5471      1.00000
      2      -5.3784      1.00000
      3      -1.9653      1.00000
      4       0.9119      1.00000
      5       2.2567     -0.03544
      6       3.2626     -0.00000
      7       4.9606     -0.00000
      8       6.1645     -0.00000
      9       6.5889     -0.00000
     10       7.4376     -0.00000
     11       8.5488      0.00000
     12       8.7558      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.5471      1.00000
      2      -5.3784      1.00000
      3      -1.9653      1.00000
      4       0.9119      1.00000
      5       2.2567     -0.03544
      6       3.2626     -0.00000
      7       4.9606     -0.00000
      8       6.1645     -0.00000
      9       6.5889     -0.00000
     10       7.4376     -0.00000
     11       8.5488      0.00000
     12       8.7558      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.5471      1.00000
      2      -5.3784      1.00000
      3      -1.9653      1.00000
      4       0.9119      1.00000
      5       2.2567     -0.03544
      6       3.2626     -0.00000
      7       4.9606     -0.00000
      8       6.1645     -0.00000
      9       6.5889     -0.00000
     10       7.4376     -0.00000
     11       8.5488      0.00000
     12       8.7558      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.5471      1.00000
      2      -5.3784      1.00000
      3      -1.9653      1.00000
      4       0.9119      1.00000
      5       2.2567     -0.03544
      6       3.2626     -0.00000
      7       4.9606     -0.00000
      8       6.1645     -0.00000
      9       6.5889     -0.00000
     10       7.4376     -0.00000
     11       8.5488      0.00000
     12       8.7558      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.5471      1.00000
      2      -5.3784      1.00000
      3      -1.9653      1.00000
      4       0.9119      1.00000
      5       2.2567     -0.03544
      6       3.2626     -0.00000
      7       4.9606     -0.00000
      8       6.1645     -0.00000
      9       6.5889     -0.00000
     10       7.4376     -0.00000
     11       8.5488      0.00000
     12       8.7558      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.5471      1.00000
      2      -5.3784      1.00000
      3      -1.9653      1.00000
      4       0.9119      1.00000
      5       2.2567     -0.03544
      6       3.2626     -0.00000
      7       4.9606     -0.00000
      8       6.1645     -0.00000
      9       6.5889     -0.00000
     10       7.4376     -0.00000
     11       8.5488      0.00000
     12       8.7558      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.8911      1.00000
      2      -3.8631      1.00000
      3      -2.0387      1.00000
      4      -1.3435      1.00000
      5       1.5724      1.00419
      6       2.1048      0.14406
      7       4.5241     -0.00000
      8       5.6031     -0.00000
      9       5.7168     -0.00000
     10       6.7415     -0.00000
     11       9.3042      0.00000
     12       9.6310      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8911      1.00000
      2      -3.8631      1.00000
      3      -2.0387      1.00000
      4      -1.3435      1.00000
      5       1.5724      1.00419
      6       2.1048      0.14406
      7       4.5241     -0.00000
      8       5.6031     -0.00000
      9       5.7168     -0.00000
     10       6.7415     -0.00000
     11       9.3041      0.00000
     12       9.6310      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.8911      1.00000
      2      -3.8631      1.00000
      3      -2.0387      1.00000
      4      -1.3435      1.00000
      5       1.5724      1.00419
      6       2.1048      0.14407
      7       4.5241     -0.00000
      8       5.6031     -0.00000
      9       5.7168     -0.00000
     10       6.7415     -0.00000
     11       9.3042      0.00000
     12       9.6310      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.4881      1.00000
      2      -2.3467      1.00000
      3      -0.3708      1.00000
      4      -0.2818      1.00000
      5       1.0640      1.00000
      6       1.5935      1.00609
      7       2.8005     -0.00000
      8       4.9375     -0.00000
      9       5.5022     -0.00000
     10       5.7177     -0.00000
     11       8.3545      0.00000
     12       8.8377      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.4881      1.00000
      2      -2.3467      1.00000
      3      -0.3708      1.00000
      4      -0.2818      1.00000
      5       1.0640      1.00000
      6       1.5935      1.00609
      7       2.8005     -0.00000
      8       4.9375     -0.00000
      9       5.5022     -0.00000
     10       5.7177     -0.00000
     11       8.3545      0.00000
     12       8.8377      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.4881      1.00000
      2      -2.3467      1.00000
      3      -0.3708      1.00000
      4      -0.2818      1.00000
      5       1.0640      1.00000
      6       1.5935      1.00609
      7       2.8005     -0.00000
      8       4.9375     -0.00000
      9       5.5022     -0.00000
     10       5.7177     -0.00000
     11       8.3545      0.00000
     12       8.8377      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
  8.110  13.845  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 13.845  23.631  -0.000  -0.005  -0.000  -0.000  -0.015  -0.000
 -0.000  -0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
 -0.000  -0.000   5.471  -0.000   0.000  15.794  -0.000   0.000
 -0.009  -0.015  -0.000   5.474  -0.000  -0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.794
 pseudopotential strength for first ion, spin component:           2
  8.110  13.845   0.000  -0.003  -0.000   0.000  -0.009  -0.000
 13.845  23.631   0.000  -0.005  -0.000   0.000  -0.015  -0.000
  0.000   0.000   1.878  -0.000   0.000   5.471  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.474  -0.000
 -0.000  -0.000   0.000  -0.000   1.878   0.000  -0.000   5.471
  0.000   0.000   5.471  -0.000   0.000  15.794  -0.000   0.000
 -0.009  -0.015  -0.000   5.474  -0.000  -0.000  15.803  -0.000
 -0.000  -0.000   0.000  -0.000   5.471   0.000  -0.000  15.794
 total augmentation occupancy for first ion, spin component:           1
114.802 -61.332   0.000   0.172  -0.000  -0.000  -0.066   0.000
-61.332  32.767  -0.000  -0.100   0.000   0.000   0.036  -0.000
  0.000  -0.000   2.201  -0.000  -0.000  -0.340   0.000   0.000
  0.172  -0.100  -0.000   1.676  -0.000  -0.000  -0.258  -0.000
 -0.000   0.000  -0.000  -0.000   2.201   0.000   0.000  -0.340
 -0.000   0.000  -0.340  -0.000   0.000   0.053   0.000  -0.000
 -0.066   0.036   0.000  -0.258   0.000   0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.340  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     16.6673: real time     16.7827
    FORNL :  cpu time      0.2460: real time      0.2496
    FORCOR:  cpu time      1.7693: real time      1.7792
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.227E-06 -.717E-06 0.123E+03   -.980E-13 -.579E-13 -.121E+03   0.939E-07 0.869E-06 -.168E+01
   0.633E-06 0.807E-06 0.371E+00   0.151E-12 0.929E-13 -.312E+00   -.462E-06 -.685E-06 -.128E+00
   0.575E-06 0.184E-05 -.123E+03   -.583E-13 -.355E-13 0.122E+03   -.554E-06 -.195E-05 0.187E+01
 -----------------------------------------------------------------------------------------------
   0.152E-05 0.230E-05 -.472E-01   -.554E-14 -.486E-15 0.000E+00   -.921E-06 -.177E-05 0.574E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000      0.090615
      2.85746      1.64976      2.30299         0.000001      0.000001     -0.069699
      0.00000      0.00000      4.58236        -0.000000     -0.000000     -0.020917
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.012392


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.03993058 eV

  energy  without entropy=       -8.04427525  energy(sigma->0) =       -8.04137880
 
 d Force = 0.2466082E-02[ 0.171E-02, 0.322E-02]  d Energy = 0.2558482E-02-0.924E-04
 d Force =-0.3078999E+01[-0.309E+01,-0.307E+01]  d Ewald  =-0.3079001E+01 0.214E-05


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


    POTLOK:  cpu time      1.7732: real time      1.7834


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.255E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.6494
 eigenvalue spectrum of G is 12.6494


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


    WAVPRE:  cpu time      0.0047: real time      0.0629
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0144: real time      0.0145
    POTLOK:  cpu time      1.7745: real time      1.7849
    EDDIAG:  cpu time     25.9109: real time     26.1217
    CHARGE:  cpu time      0.0785: real time      0.0794
 writing wavefunctions
     LOOP+:  cpu time    462.5864: real time    466.3760


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


    POTLOK:  cpu time      0.5560: real time      0.5608
    SETDIJ:  cpu time      1.2116: real time      1.2169
    TRIAL :  cpu time     25.8638: real time     26.0696
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time     27.7132: real time     27.9305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1357822E-01  (-0.5838278E-02)
 number of electron       9.0000000 magnetization      -0.0000057
 augmentation part       -0.0008560 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -340.75003273
  -exchange      EXHF   =        19.88896190
  -V(xc)+E(xc)   XCENC  =       -50.18844210
  PAW double counting   =     60800.70594030   -60740.14046149
  entropy T*S    EENTRO =         0.00400837
  eigenvalues    EBANDS =       -32.92303475
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.02634260 eV

  energy without entropy =       -8.03035096  energy(sigma->0) =       -8.02767872
  exchange ACFDT corr.  =         0.00037631  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5589
    SETDIJ:  cpu time      1.2113: real time      1.2164
    TRIAL :  cpu time     25.8977: real time     26.1039
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time     27.7420: real time     27.9590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4976901E-02  (-0.5245554E-02)
 number of electron       9.0000000 magnetization      -0.0000057
 augmentation part       -0.0007928 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -341.15393038
  -exchange      EXHF   =        19.89322832
  -V(xc)+E(xc)   XCENC  =       -50.18697198
  PAW double counting   =     60812.32269913   -60751.75722273
  entropy T*S    EENTRO =         0.00399600
  eigenvalues    EBANDS =       -32.52984253
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03131950 eV

  energy without entropy =       -8.03531549  energy(sigma->0) =       -8.03265149
  exchange ACFDT corr.  =         0.00037265  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5547: real time      0.5595
    SETDIJ:  cpu time      1.2122: real time      1.2175
    TRIAL :  cpu time     25.9697: real time     26.1756
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0776: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time     27.8158: real time     28.0326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4203031E-02  (-0.3114052E-02)
 number of electron       9.0000000 magnetization      -0.0000058
 augmentation part       -0.0007290 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -341.56693920
  -exchange      EXHF   =        19.89787017
  -V(xc)+E(xc)   XCENC  =       -50.18534025
  PAW double counting   =     60833.92755475   -60773.36200821
  entropy T*S    EENTRO =         0.00397652
  eigenvalues    EBANDS =       -32.12736810
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03552253 eV

  energy without entropy =       -8.03949905  energy(sigma->0) =       -8.03684803
  exchange ACFDT corr.  =         0.00036488  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5591
    SETDIJ:  cpu time      1.2121: real time      1.2175
    TRIAL :  cpu time     25.9386: real time     26.1452
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time     27.7846: real time     28.0024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2468209E-02  (-0.1686982E-02)
 number of electron       9.0000000 magnetization      -0.0000059
 augmentation part       -0.0006741 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -341.78891325
  -exchange      EXHF   =        19.90080849
  -V(xc)+E(xc)   XCENC  =       -50.18427119
  PAW double counting   =     60860.90928818   -60800.34362394
  entropy T*S    EENTRO =         0.00395317
  eigenvalues    EBANDS =       -31.91196786
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03799074 eV

  energy without entropy =       -8.04194391  energy(sigma->0) =       -8.03930846
  exchange ACFDT corr.  =         0.00035270  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5551: real time      0.5599
    SETDIJ:  cpu time      1.2123: real time      1.2174
    TRIAL :  cpu time     25.9191: real time     26.1248
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time     27.7658: real time     27.9822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1336715E-02  (-0.9052483E-03)
 number of electron       9.0000000 magnetization      -0.0000061
 augmentation part       -0.0006303 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -341.81314678
  -exchange      EXHF   =        19.90173050
  -V(xc)+E(xc)   XCENC  =       -50.18390927
  PAW double counting   =     60887.22462561   -60826.65883939
  entropy T*S    EENTRO =         0.00393104
  eigenvalues    EBANDS =       -31.89045360
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.03932745 eV

  energy without entropy =       -8.04325849  energy(sigma->0) =       -8.04063780
  exchange ACFDT corr.  =         0.00033794  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5549: real time      0.5595
    SETDIJ:  cpu time      1.2112: real time      1.2167
    TRIAL :  cpu time     25.9144: real time     26.1207
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     27.7609: real time     27.9781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7228938E-03  (-0.5037958E-03)
 number of electron       9.0000000 magnetization      -0.0000064
 augmentation part       -0.0005967 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -341.72861373
  -exchange      EXHF   =        19.90131553
  -V(xc)+E(xc)   XCENC  =       -50.18402712
  PAW double counting   =     60910.88262728   -60850.31670313
  entropy T*S    EENTRO =         0.00391431
  eigenvalues    EBANDS =       -31.97529252
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04005035 eV

  energy without entropy =       -8.04396465  energy(sigma->0) =       -8.04135511
  exchange ACFDT corr.  =         0.00032363  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5541: real time      0.5587
    SETDIJ:  cpu time      1.2121: real time      1.2172
    TRIAL :  cpu time     25.9477: real time     26.1546
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     27.7938: real time     28.0114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4026844E-03  (-0.2911211E-03)
 number of electron       9.0000000 magnetization      -0.0000066
 augmentation part       -0.0005708 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -341.63016661
  -exchange      EXHF   =        19.90046232
  -V(xc)+E(xc)   XCENC  =       -50.18431556
  PAW double counting   =     60932.89380000   -60872.32781425
  entropy T*S    EENTRO =         0.00390426
  eigenvalues    EBANDS =       -32.07304555
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04045303 eV

  energy without entropy =       -8.04435729  energy(sigma->0) =       -8.04175445
  exchange ACFDT corr.  =         0.00031242  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5536: real time      0.5587
    SETDIJ:  cpu time      1.2118: real time      1.2167
    TRIAL :  cpu time     25.9324: real time     26.1376
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time     27.7777: real time     27.9939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2395906E-03  (-0.1935834E-03)
 number of electron       9.0000000 magnetization      -0.0000068
 augmentation part       -0.0005494 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -341.57206948
  -exchange      EXHF   =        19.89978237
  -V(xc)+E(xc)   XCENC  =       -50.18455496
  PAW double counting   =     60955.68095763   -60895.11493564
  entropy T*S    EENTRO =         0.00389933
  eigenvalues    EBANDS =       -32.13048912
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04069262 eV

  energy without entropy =       -8.04459195  energy(sigma->0) =       -8.04199240
  exchange ACFDT corr.  =         0.00030525  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5534: real time      0.5581
    SETDIJ:  cpu time      1.2109: real time      1.2161
    TRIAL :  cpu time     25.9422: real time     26.1481
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0781: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time     27.7862: real time     28.0028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1645808E-03  (-0.1312682E-03)
 number of electron       9.0000000 magnetization      -0.0000070
 augmentation part       -0.0005313 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -341.56162756
  -exchange      EXHF   =        19.89947802
  -V(xc)+E(xc)   XCENC  =       -50.18467033
  PAW double counting   =     60980.79811888   -60920.23213643
  entropy T*S    EENTRO =         0.00389679
  eigenvalues    EBANDS =       -32.14063143
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04085720 eV

  energy without entropy =       -8.04475399  energy(sigma->0) =       -8.04215613
  exchange ACFDT corr.  =         0.00030135  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5534: real time      0.5583
    SETDIJ:  cpu time      1.2103: real time      1.2156
    TRIAL :  cpu time     25.9434: real time     26.1498
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time     27.7867: real time     28.0041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097295E-03  (-0.7779776E-04)
 number of electron       9.0000000 magnetization      -0.0000071
 augmentation part       -0.0005158 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -341.57848769
  -exchange      EXHF   =        19.89946298
  -V(xc)+E(xc)   XCENC  =       -50.18468035
  PAW double counting   =     61007.47951889   -60946.91355065
  entropy T*S    EENTRO =         0.00389457
  eigenvalues    EBANDS =       -32.12383921
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04096693 eV

  energy without entropy =       -8.04486150  energy(sigma->0) =       -8.04226512
  exchange ACFDT corr.  =         0.00029913  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5551: real time      0.5601
    SETDIJ:  cpu time      1.2112: real time      1.2163
    TRIAL :  cpu time     25.9540: real time     26.1551
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time     27.7999: real time     28.0121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6398302E-04  (-0.4233143E-04)
 number of electron       9.0000000 magnetization      -0.0000072
 augmentation part       -0.0005015 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -341.59920370
  -exchange      EXHF   =        19.89956387
  -V(xc)+E(xc)   XCENC  =       -50.18464000
  PAW double counting   =     61034.76286854   -60974.19693185
  entropy T*S    EENTRO =         0.00389188
  eigenvalues    EBANDS =       -32.10329464
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04103091 eV

  energy without entropy =       -8.04492279  energy(sigma->0) =       -8.04232821
  exchange ACFDT corr.  =         0.00029728  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5534: real time      0.5583
    SETDIJ:  cpu time      1.2107: real time      1.2162
    TRIAL :  cpu time     25.8832: real time     26.0900
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time     27.7280: real time     27.9461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3459780E-04  (-0.2223646E-04)
 number of electron       9.0000000 magnetization      -0.0000073
 augmentation part       -0.0004890 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -341.61110737
  -exchange      EXHF   =        19.89965038
  -V(xc)+E(xc)   XCENC  =       -50.18459472
  PAW double counting   =     61061.80665083   -61001.24075051
  entropy T*S    EENTRO =         0.00388891
  eigenvalues    EBANDS =       -32.09151832
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04106551 eV

  energy without entropy =       -8.04495442  energy(sigma->0) =       -8.04236181
  exchange ACFDT corr.  =         0.00029524  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5534: real time      0.5581
    SETDIJ:  cpu time      1.2116: real time      1.2171
    TRIAL :  cpu time     25.9283: real time     26.1344
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time     27.7732: real time     27.9905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1809685E-04  (-0.1170660E-04)
 number of electron       9.0000000 magnetization      -0.0000074
 augmentation part       -0.0004790 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -341.61304154
  -exchange      EXHF   =        19.89967410
  -V(xc)+E(xc)   XCENC  =       -50.18456748
  PAW double counting   =     61086.83073797   -61026.26488967
  entropy T*S    EENTRO =         0.00388614
  eigenvalues    EBANDS =       -32.08959821
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04108361 eV

  energy without entropy =       -8.04496975  energy(sigma->0) =       -8.04237899
  exchange ACFDT corr.  =         0.00029307  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5538: real time      0.5588
    SETDIJ:  cpu time      1.2108: real time      1.2161
    TRIAL :  cpu time     25.9185: real time     26.1256
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     25.9235: real time     26.1354
    CHARGE:  cpu time      0.0777: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time     53.6861: real time     54.1161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9632786E-05  (-0.6588072E-05)
 number of electron       9.0000000 magnetization      -0.0000075
 augmentation part       -0.0004716 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.15081609
  -Hartree energ DENC   =      -341.60977758
  -exchange      EXHF   =        19.89961238
  -V(xc)+E(xc)   XCENC  =       -50.18455829
  PAW double counting   =     61108.15037416   -61047.58452358
  entropy T*S    EENTRO =         0.00388389
  eigenvalues    EBANDS =       -32.09285619
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04109324 eV

  energy without entropy =       -8.04497713  energy(sigma->0) =       -8.04238787
  exchange ACFDT corr.  =         0.00029108  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0760


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1332       2 -70.9816       3 -71.1321
 
 
 
 E-fermi :   2.0205     XC(G=0):  -4.3635     alpha+bet : -7.1006

 Fermi energy:         2.0204872918

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8720      1.00000
      2      -9.7139      1.00000
      3      -6.2701      1.00000
      4      -2.1532      1.00000
      5       2.5592     -0.00047
      6       4.8797     -0.00000
      7       5.2277     -0.00000
      8       9.2219      0.00000
      9       9.3898      0.00000
     10      14.8939      0.00000
     11      14.8947      0.00000
     12      15.0232      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2622      1.00000
      2      -9.0989      1.00000
      3      -5.6436      1.00000
      4      -1.5305      1.00000
      5       3.0788     -0.00000
      6       5.3781     -0.00000
      7       5.7219     -0.00000
      8       9.1778      0.00000
      9       9.7941      0.00000
     10      10.0946      0.00000
     11      11.2318      0.00000
     12      12.1661      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2622      1.00000
      2      -9.0989      1.00000
      3      -5.6436      1.00000
      4      -1.5305      1.00000
      5       3.0788     -0.00000
      6       5.3781     -0.00000
      7       5.7219     -0.00000
      8       9.1778      0.00000
      9       9.7941      0.00000
     10      10.0946      0.00000
     11      11.2318      0.00000
     12      12.1661      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2622      1.00000
      2      -9.0989      1.00000
      3      -5.6436      1.00000
      4      -1.5305      1.00000
      5       3.0788     -0.00000
      6       5.3781     -0.00000
      7       5.7219     -0.00000
      8       9.1778      0.00000
      9       9.7941      0.00000
     10      10.0946      0.00000
     11      11.2318      0.00000
     12      12.1661      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4315      1.00000
      2      -7.2515      1.00000
      3      -3.7696      1.00000
      4       0.2916      1.00000
      5       3.3104     -0.00000
      6       4.7315     -0.00000
      7       5.5945     -0.00000
      8       6.9492     -0.00000
      9       7.2759     -0.00000
     10       8.5165      0.00000
     11      10.2476      0.00000
     12      10.8927      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4315      1.00000
      2      -7.2515      1.00000
      3      -3.7696      1.00000
      4       0.2916      1.00000
      5       3.3104     -0.00000
      6       4.7315     -0.00000
      7       5.5945     -0.00000
      8       6.9492     -0.00000
      9       7.2759     -0.00000
     10       8.5165      0.00000
     11      10.2476      0.00000
     12      10.8927      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4315      1.00000
      2      -7.2515      1.00000
      3      -3.7696      1.00000
      4       0.2916      1.00000
      5       3.3104     -0.00000
      6       4.7315     -0.00000
      7       5.5945     -0.00000
      8       6.9492     -0.00000
      9       7.2759     -0.00000
     10       8.5165      0.00000
     11      10.2476      0.00000
     12      10.8927      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3713      1.00000
      2      -4.1799      1.00000
      3      -2.1584      1.00000
      4      -0.7333      1.00000
      5       0.4398      1.00000
      6       3.2693     -0.00000
      7       3.8150     -0.00000
      8       6.9494     -0.00000
      9       7.5742      0.00000
     10       9.2734      0.00000
     11       9.3471      0.00000
     12      11.0218      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3713      1.00000
      2      -4.1799      1.00000
      3      -2.1584      1.00000
      4      -0.7333      1.00000
      5       0.4398      1.00000
      6       3.2693     -0.00000
      7       3.8150     -0.00000
      8       6.9494     -0.00000
      9       7.5742      0.00000
     10       9.2734      0.00000
     11       9.3471      0.00000
     12      11.0252      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3713      1.00000
      2      -4.1799      1.00000
      3      -2.1584      1.00000
      4      -0.7333      1.00000
      5       0.4398      1.00000
      6       3.2693     -0.00000
      7       3.8150     -0.00000
      8       6.9494     -0.00000
      9       7.5742      0.00000
     10       9.2734      0.00000
     11       9.3471      0.00000
     12      11.0236      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0422      1.00000
      2      -7.8677      1.00000
      3      -4.3916      1.00000
      4      -0.2926      1.00000
      5       4.0549     -0.00000
      6       6.1109     -0.00000
      7       6.4770     -0.00000
      8       7.0129     -0.00000
      9       7.2204     -0.00000
     10       8.3416      0.00000
     11       9.0776      0.00000
     12      10.5330      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0422      1.00000
      2      -7.8677      1.00000
      3      -4.3916      1.00000
      4      -0.2926      1.00000
      5       4.0549     -0.00000
      6       6.1109     -0.00000
      7       6.4770     -0.00000
      8       7.0129     -0.00000
      9       7.2204     -0.00000
     10       8.3416      0.00000
     11       9.0776      0.00000
     12      10.5328      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0422      1.00000
      2      -7.8677      1.00000
      3      -4.3916      1.00000
      4      -0.2926      1.00000
      5       4.0549     -0.00000
      6       6.1109     -0.00000
      7       6.4770     -0.00000
      8       7.0129     -0.00000
      9       7.2204     -0.00000
     10       8.3416      0.00000
     11       9.0776      0.00000
     12      10.5337      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -5.4050      1.00000
      3      -1.9514      1.00000
      4       0.8689      1.00000
      5       2.2516     -0.03458
      6       3.2379     -0.00000
      7       4.9183     -0.00000
      8       6.1756     -0.00000
      9       6.6048     -0.00000
     10       7.4275     -0.00000
     11       8.5586      0.00000
     12       8.7690      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -5.4050      1.00000
      3      -1.9514      1.00000
      4       0.8689      1.00000
      5       2.2516     -0.03458
      6       3.2379     -0.00000
      7       4.9183     -0.00000
      8       6.1756     -0.00000
      9       6.6048     -0.00000
     10       7.4275     -0.00000
     11       8.5586      0.00000
     12       8.7690      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -5.4050      1.00000
      3      -1.9514      1.00000
      4       0.8689      1.00000
      5       2.2516     -0.03458
      6       3.2379     -0.00000
      7       4.9183     -0.00000
      8       6.1756     -0.00000
      9       6.6048     -0.00000
     10       7.4275     -0.00000
     11       8.5586      0.00000
     12       8.7690      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -5.4050      1.00000
      3      -1.9514      1.00000
      4       0.8689      1.00000
      5       2.2516     -0.03458
      6       3.2379     -0.00000
      7       4.9183     -0.00000
      8       6.1756     -0.00000
      9       6.6048     -0.00000
     10       7.4275     -0.00000
     11       8.5586      0.00000
     12       8.7690      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -5.4050      1.00000
      3      -1.9514      1.00000
      4       0.8689      1.00000
      5       2.2516     -0.03458
      6       3.2379     -0.00000
      7       4.9183     -0.00000
      8       6.1756     -0.00000
      9       6.6048     -0.00000
     10       7.4275     -0.00000
     11       8.5586      0.00000
     12       8.7690      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -5.4050      1.00000
      3      -1.9514      1.00000
      4       0.8689      1.00000
      5       2.2516     -0.03458
      6       3.2379     -0.00000
      7       4.9183     -0.00000
      8       6.1756     -0.00000
      9       6.6048     -0.00000
     10       7.4275     -0.00000
     11       8.5586      0.00000
     12       8.7690      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9425      1.00000
      2      -3.9156      1.00000
      3      -2.0697      1.00000
      4      -1.3654      1.00000
      5       1.5857      1.00432
      6       2.1161      0.14532
      7       4.4867     -0.00000
      8       5.6080     -0.00000
      9       5.7131     -0.00000
     10       6.7215     -0.00000
     11       9.3365      0.00000
     12       9.6491      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9425      1.00000
      2      -3.9156      1.00000
      3      -2.0697      1.00000
      4      -1.3654      1.00000
      5       1.5857      1.00432
      6       2.1161      0.14533
      7       4.4867     -0.00000
      8       5.6080     -0.00000
      9       5.7131     -0.00000
     10       6.7215     -0.00000
     11       9.3365      0.00000
     12       9.6491      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9425      1.00000
      2      -3.9156      1.00000
      3      -2.0697      1.00000
      4      -1.3654      1.00000
      5       1.5857      1.00432
      6       2.1161      0.14532
      7       4.4867     -0.00000
      8       5.6080     -0.00000
      9       5.7131     -0.00000
     10       6.7215     -0.00000
     11       9.3365      0.00000
     12       9.6491      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5397      1.00000
      2      -2.3748      1.00000
      3      -0.4158      1.00000
      4      -0.3338      1.00000
      5       1.0645      1.00000
      6       1.5648      1.00289
      7       2.7897     -0.00000
      8       4.9406     -0.00000
      9       5.5182     -0.00000
     10       5.7366     -0.00000
     11       8.3737      0.00000
     12       8.8468      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5397      1.00000
      2      -2.3748      1.00000
      3      -0.4158      1.00000
      4      -0.3338      1.00000
      5       1.0645      1.00000
      6       1.5648      1.00289
      7       2.7897     -0.00000
      8       4.9406     -0.00000
      9       5.5182     -0.00000
     10       5.7366     -0.00000
     11       8.3737      0.00000
     12       8.8468      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5397      1.00000
      2      -2.3748      1.00000
      3      -0.4158      1.00000
      4      -0.3338      1.00000
      5       1.0645      1.00000
      6       1.5648      1.00289
      7       2.7897     -0.00000
      8       4.9406     -0.00000
      9       5.5182     -0.00000
     10       5.7366     -0.00000
     11       8.3737      0.00000
     12       8.8468      0.00000
 Fermi energy:         2.0204872918

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8720      1.00000
      2      -9.7139      1.00000
      3      -6.2701      1.00000
      4      -2.1532      1.00000
      5       2.5592     -0.00047
      6       4.8797     -0.00000
      7       5.2277     -0.00000
      8       9.2219      0.00000
      9       9.3898      0.00000
     10      14.8939      0.00000
     11      14.8946      0.00000
     12      15.0232      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2622      1.00000
      2      -9.0989      1.00000
      3      -5.6436      1.00000
      4      -1.5305      1.00000
      5       3.0788     -0.00000
      6       5.3781     -0.00000
      7       5.7219     -0.00000
      8       9.1778      0.00000
      9       9.7941      0.00000
     10      10.0946      0.00000
     11      11.2318      0.00000
     12      12.1661      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2622      1.00000
      2      -9.0989      1.00000
      3      -5.6436      1.00000
      4      -1.5305      1.00000
      5       3.0788     -0.00000
      6       5.3781     -0.00000
      7       5.7219     -0.00000
      8       9.1778      0.00000
      9       9.7941      0.00000
     10      10.0946      0.00000
     11      11.2318      0.00000
     12      12.1661      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2622      1.00000
      2      -9.0989      1.00000
      3      -5.6436      1.00000
      4      -1.5305      1.00000
      5       3.0788     -0.00000
      6       5.3781     -0.00000
      7       5.7219     -0.00000
      8       9.1778      0.00000
      9       9.7941      0.00000
     10      10.0946      0.00000
     11      11.2318      0.00000
     12      12.1661      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4315      1.00000
      2      -7.2515      1.00000
      3      -3.7697      1.00000
      4       0.2916      1.00000
      5       3.3104     -0.00000
      6       4.7315     -0.00000
      7       5.5945     -0.00000
      8       6.9492     -0.00000
      9       7.2759     -0.00000
     10       8.5165      0.00000
     11      10.2476      0.00000
     12      10.8928      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4315      1.00000
      2      -7.2515      1.00000
      3      -3.7697      1.00000
      4       0.2916      1.00000
      5       3.3104     -0.00000
      6       4.7315     -0.00000
      7       5.5945     -0.00000
      8       6.9492     -0.00000
      9       7.2759     -0.00000
     10       8.5165      0.00000
     11      10.2476      0.00000
     12      10.8928      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4315      1.00000
      2      -7.2515      1.00000
      3      -3.7697      1.00000
      4       0.2916      1.00000
      5       3.3104     -0.00000
      6       4.7315     -0.00000
      7       5.5945     -0.00000
      8       6.9492     -0.00000
      9       7.2759     -0.00000
     10       8.5165      0.00000
     11      10.2476      0.00000
     12      10.8928      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3713      1.00000
      2      -4.1799      1.00000
      3      -2.1584      1.00000
      4      -0.7333      1.00000
      5       0.4398      1.00000
      6       3.2693     -0.00000
      7       3.8150     -0.00000
      8       6.9494     -0.00000
      9       7.5742      0.00000
     10       9.2734      0.00000
     11       9.3471      0.00000
     12      11.0174      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3713      1.00000
      2      -4.1799      1.00000
      3      -2.1584      1.00000
      4      -0.7333      1.00000
      5       0.4398      1.00000
      6       3.2693     -0.00000
      7       3.8150     -0.00000
      8       6.9494     -0.00000
      9       7.5742      0.00000
     10       9.2734      0.00000
     11       9.3471      0.00000
     12      11.0106      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3713      1.00000
      2      -4.1799      1.00000
      3      -2.1584      1.00000
      4      -0.7333      1.00000
      5       0.4398      1.00000
      6       3.2693     -0.00000
      7       3.8150     -0.00000
      8       6.9494     -0.00000
      9       7.5742      0.00000
     10       9.2734      0.00000
     11       9.3471      0.00000
     12      10.9533      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0422      1.00000
      2      -7.8677      1.00000
      3      -4.3916      1.00000
      4      -0.2926      1.00000
      5       4.0549     -0.00000
      6       6.1109     -0.00000
      7       6.4770     -0.00000
      8       7.0129     -0.00000
      9       7.2204     -0.00000
     10       8.3416      0.00000
     11       9.0776      0.00000
     12      10.5312      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0422      1.00000
      2      -7.8677      1.00000
      3      -4.3916      1.00000
      4      -0.2926      1.00000
      5       4.0549     -0.00000
      6       6.1109     -0.00000
      7       6.4770     -0.00000
      8       7.0129     -0.00000
      9       7.2204     -0.00000
     10       8.3416      0.00000
     11       9.0776      0.00000
     12      10.5312      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0422      1.00000
      2      -7.8677      1.00000
      3      -4.3916      1.00000
      4      -0.2926      1.00000
      5       4.0549     -0.00000
      6       6.1109     -0.00000
      7       6.4770     -0.00000
      8       7.0129     -0.00000
      9       7.2204     -0.00000
     10       8.3416      0.00000
     11       9.0776      0.00000
     12      10.5312      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -5.4050      1.00000
      3      -1.9514      1.00000
      4       0.8689      1.00000
      5       2.2516     -0.03458
      6       3.2379     -0.00000
      7       4.9183     -0.00000
      8       6.1755     -0.00000
      9       6.6048     -0.00000
     10       7.4275     -0.00000
     11       8.5586      0.00000
     12       8.7690      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -5.4050      1.00000
      3      -1.9514      1.00000
      4       0.8689      1.00000
      5       2.2516     -0.03458
      6       3.2379     -0.00000
      7       4.9183     -0.00000
      8       6.1755     -0.00000
      9       6.6048     -0.00000
     10       7.4275     -0.00000
     11       8.5586      0.00000
     12       8.7690      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -5.4050      1.00000
      3      -1.9514      1.00000
      4       0.8689      1.00000
      5       2.2516     -0.03458
      6       3.2379     -0.00000
      7       4.9183     -0.00000
      8       6.1755     -0.00000
      9       6.6048     -0.00000
     10       7.4275     -0.00000
     11       8.5586      0.00000
     12       8.7690      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -5.4050      1.00000
      3      -1.9514      1.00000
      4       0.8689      1.00000
      5       2.2516     -0.03458
      6       3.2379     -0.00000
      7       4.9183     -0.00000
      8       6.1755     -0.00000
      9       6.6048     -0.00000
     10       7.4275     -0.00000
     11       8.5586      0.00000
     12       8.7690      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -5.4050      1.00000
      3      -1.9514      1.00000
      4       0.8689      1.00000
      5       2.2516     -0.03458
      6       3.2379     -0.00000
      7       4.9183     -0.00000
      8       6.1755     -0.00000
      9       6.6048     -0.00000
     10       7.4275     -0.00000
     11       8.5586      0.00000
     12       8.7690      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.5983      1.00000
      2      -5.4050      1.00000
      3      -1.9514      1.00000
      4       0.8689      1.00000
      5       2.2516     -0.03458
      6       3.2379     -0.00000
      7       4.9183     -0.00000
      8       6.1755     -0.00000
      9       6.6048     -0.00000
     10       7.4275     -0.00000
     11       8.5586      0.00000
     12       8.7690      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9425      1.00000
      2      -3.9156      1.00000
      3      -2.0698      1.00000
      4      -1.3654      1.00000
      5       1.5857      1.00432
      6       2.1161      0.14538
      7       4.4867     -0.00000
      8       5.6080     -0.00000
      9       5.7131     -0.00000
     10       6.7215     -0.00000
     11       9.3365      0.00000
     12       9.6491      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9425      1.00000
      2      -3.9156      1.00000
      3      -2.0697      1.00000
      4      -1.3654      1.00000
      5       1.5857      1.00432
      6       2.1161      0.14538
      7       4.4867     -0.00000
      8       5.6080     -0.00000
      9       5.7131     -0.00000
     10       6.7215     -0.00000
     11       9.3365      0.00000
     12       9.6491      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9425      1.00000
      2      -3.9156      1.00000
      3      -2.0698      1.00000
      4      -1.3654      1.00000
      5       1.5857      1.00432
      6       2.1161      0.14538
      7       4.4867     -0.00000
      8       5.6080     -0.00000
      9       5.7131     -0.00000
     10       6.7215     -0.00000
     11       9.3365      0.00000
     12       9.6491      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5397      1.00000
      2      -2.3748      1.00000
      3      -0.4158      1.00000
      4      -0.3338      1.00000
      5       1.0645      1.00000
      6       1.5648      1.00289
      7       2.7897     -0.00000
      8       4.9406     -0.00000
      9       5.5182     -0.00000
     10       5.7366     -0.00000
     11       8.3737      0.00000
     12       8.8468      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5397      1.00000
      2      -2.3748      1.00000
      3      -0.4158      1.00000
      4      -0.3338      1.00000
      5       1.0645      1.00000
      6       1.5648      1.00289
      7       2.7897     -0.00000
      8       4.9406     -0.00000
      9       5.5182     -0.00000
     10       5.7366     -0.00000
     11       8.3737      0.00000
     12       8.8468      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5397      1.00000
      2      -2.3748      1.00000
      3      -0.4158      1.00000
      4      -0.3338      1.00000
      5       1.0645      1.00000
      6       1.5648      1.00289
      7       2.7897     -0.00000
      8       4.9406     -0.00000
      9       5.5182     -0.00000
     10       5.7366     -0.00000
     11       8.3737      0.00000
     12       8.8468      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
  8.110  13.846   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.846  23.633   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.795  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.804  -0.000
  0.000   0.000   0.000  -0.000   5.472   0.000  -0.000  15.795
 pseudopotential strength for first ion, spin component:           2
  8.110  13.846   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.846  23.633   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.795  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.804  -0.000
  0.000   0.000   0.000  -0.000   5.472   0.000  -0.000  15.795
 total augmentation occupancy for first ion, spin component:           1
114.786 -61.325   0.000   0.222  -0.000  -0.000  -0.074   0.000
-61.325  32.764  -0.000  -0.127   0.000   0.000   0.041  -0.000
  0.000  -0.000   2.204  -0.000  -0.000  -0.341   0.000   0.000
  0.222  -0.127  -0.000   1.704  -0.000   0.000  -0.263  -0.000
 -0.000   0.000  -0.000  -0.000   2.204   0.000   0.000  -0.341
 -0.000   0.000  -0.341   0.000   0.000   0.053  -0.000  -0.000
 -0.074   0.041   0.000  -0.263   0.000  -0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.341  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     16.7498: real time     16.8658
    FORNL :  cpu time      0.2472: real time      0.2507
    FORCOR:  cpu time      1.7749: real time      1.7847
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.168E-06 0.110E-06 0.124E+03   -.106E-12 -.617E-13 -.122E+03   -.714E-06 -.276E-06 -.180E+01
   0.910E-06 0.105E-05 0.147E+00   0.158E-12 0.937E-13 -.124E+00   -.477E-06 -.741E-06 -.490E-01
   0.597E-06 0.230E-05 -.124E+03   -.575E-13 -.324E-13 0.122E+03   -.690E-06 -.264E-05 0.189E+01
 -----------------------------------------------------------------------------------------------
   -.678E-07 0.259E-05 -.282E-01   -.554E-14 -.486E-15 0.142E-13   -.188E-05 -.366E-05 0.385E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000      0.016553
      2.85746      1.64976      2.28365        -0.000000     -0.000000     -0.028474
      0.00000      0.00000      4.55785         0.000001      0.000000      0.011921
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001      0.011985


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.04109324 eV

  energy  without entropy=       -8.04497713  energy(sigma->0) =       -8.04238787
 
 d Force = 0.1059443E-02[ 0.258E-03, 0.186E-02]  d Energy = 0.1162665E-02-0.103E-03
 d Force =-0.2979693E+01[-0.299E+01,-0.297E+01]  d Ewald  =-0.2979696E+01 0.378E-05


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


    POTLOK:  cpu time      1.7799: real time      1.7903


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.460E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.9544
 eigenvalue spectrum of G is 11.9544


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


    WAVPRE:  cpu time      0.0046: real time      0.0565
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0144: real time      0.0145
    POTLOK:  cpu time      1.7694: real time      1.7799
    EDDIAG:  cpu time     25.9826: real time     26.1945
    CHARGE:  cpu time      0.0784: real time      0.0793
 writing wavefunctions
     LOOP+:  cpu time    463.3394: real time    467.2471


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


    POTLOK:  cpu time      0.5544: real time      0.5593
    SETDIJ:  cpu time      1.2114: real time      1.2169
    TRIAL :  cpu time     25.9979: real time     26.2086
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time     27.8451: real time     28.0676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1069598E-02  (-0.4254321E-03)
 number of electron       9.0000000 magnetization      -0.0000081
 augmentation part       -0.0004821 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.86801010
  -Hartree energ DENC   =      -342.07461844
  -exchange      EXHF   =        19.90401799
  -V(xc)+E(xc)   XCENC  =       -50.18307029
  PAW double counting   =     61113.55503589   -61052.98975293
  entropy T*S    EENTRO =         0.00381166
  eigenvalues    EBANDS =       -32.34934422
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04001401 eV

  energy without entropy =       -8.04382567  energy(sigma->0) =       -8.04128456
  exchange ACFDT corr.  =         0.00023697  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5534: real time      0.5581
    SETDIJ:  cpu time      1.2109: real time      1.2159
    TRIAL :  cpu time     25.9696: real time     26.1788
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time     27.8136: real time     28.0334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3654845E-03  (-0.3847267E-03)
 number of electron       9.0000000 magnetization      -0.0000081
 augmentation part       -0.0004705 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.86801010
  -Hartree energ DENC   =      -342.17075599
  -exchange      EXHF   =        19.90503640
  -V(xc)+E(xc)   XCENC  =       -50.18271663
  PAW double counting   =     61121.11163625   -61060.54634725
  entropy T*S    EENTRO =         0.00380972
  eigenvalues    EBANDS =       -32.25495026
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04037949 eV

  energy without entropy =       -8.04418921  energy(sigma->0) =       -8.04164940
  exchange ACFDT corr.  =         0.00023726  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5592
    SETDIJ:  cpu time      1.2116: real time      1.2170
    TRIAL :  cpu time     25.9792: real time     26.1858
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time     27.8248: real time     28.0427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3149991E-03  (-0.2372822E-03)
 number of electron       9.0000000 magnetization      -0.0000082
 augmentation part       -0.0004594 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.86801010
  -Hartree energ DENC   =      -342.26882431
  -exchange      EXHF   =        19.90613767
  -V(xc)+E(xc)   XCENC  =       -50.18232222
  PAW double counting   =     61131.47136291   -61070.90604307
  entropy T*S    EENTRO =         0.00380508
  eigenvalues    EBANDS =       -32.15872151
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04069449 eV

  energy without entropy =       -8.04449957  energy(sigma->0) =       -8.04196285
  exchange ACFDT corr.  =         0.00023627  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5588
    SETDIJ:  cpu time      1.2122: real time      1.2173
    TRIAL :  cpu time     25.9940: real time     26.2031
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time     27.8407: real time     28.0605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1937590E-03  (-0.1331233E-03)
 number of electron       9.0000000 magnetization      -0.0000083
 augmentation part       -0.0004507 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.86801010
  -Hartree energ DENC   =      -342.32181407
  -exchange      EXHF   =        19.90683151
  -V(xc)+E(xc)   XCENC  =       -50.18206698
  PAW double counting   =     61140.73101352   -61080.16570743
  entropy T*S    EENTRO =         0.00379862
  eigenvalues    EBANDS =       -32.10685620
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04088825 eV

  energy without entropy =       -8.04468687  energy(sigma->0) =       -8.04215446
  exchange ACFDT corr.  =         0.00023322  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5538: real time      0.5585
    SETDIJ:  cpu time      1.2118: real time      1.2171
    TRIAL :  cpu time     25.9507: real time     26.1591
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     27.7964: real time     28.0159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1088515E-03  (-0.7397802E-04)
 number of electron       9.0000000 magnetization      -0.0000085
 augmentation part       -0.0004443 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.86801010
  -Hartree energ DENC   =      -342.32831990
  -exchange      EXHF   =        19.90705344
  -V(xc)+E(xc)   XCENC  =       -50.18198200
  PAW double counting   =     61146.81911649   -61086.25377415
  entropy T*S    EENTRO =         0.00379205
  eigenvalues    EBANDS =       -32.10079592
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04099710 eV

  energy without entropy =       -8.04478915  energy(sigma->0) =       -8.04226112
  exchange ACFDT corr.  =         0.00022864  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5536: real time      0.5583
    SETDIJ:  cpu time      1.2109: real time      1.2161
    TRIAL :  cpu time     25.9431: real time     26.1521
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time     27.7874: real time     28.0072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6150383E-04  (-0.4353940E-04)
 number of electron       9.0000000 magnetization      -0.0000086
 augmentation part       -0.0004397 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.86801010
  -Hartree energ DENC   =      -342.30906235
  -exchange      EXHF   =        19.90696802
  -V(xc)+E(xc)   XCENC  =       -50.18200726
  PAW double counting   =     61150.58318588   -61090.01779295
  entropy T*S    EENTRO =         0.00378677
  eigenvalues    EBANDS =       -32.12004832
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04105861 eV

  energy without entropy =       -8.04484538  energy(sigma->0) =       -8.04232086
  exchange ACFDT corr.  =         0.00022381  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5542: real time      0.5589
    SETDIJ:  cpu time      1.2120: real time      1.2176
    TRIAL :  cpu time     25.9469: real time     26.1549
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time     27.7924: real time     28.0116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3655227E-04  (-0.2691813E-04)
 number of electron       9.0000000 magnetization      -0.0000087
 augmentation part       -0.0004363 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.86801010
  -Hartree energ DENC   =      -342.28609122
  -exchange      EXHF   =        19.90678237
  -V(xc)+E(xc)   XCENC  =       -50.18206916
  PAW double counting   =     61153.15874510   -61092.59329713
  entropy T*S    EENTRO =         0.00378330
  eigenvalues    EBANDS =       -32.14285821
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04109516 eV

  energy without entropy =       -8.04487846  energy(sigma->0) =       -8.04235626
  exchange ACFDT corr.  =         0.00021982  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5540: real time      0.5588
    SETDIJ:  cpu time      1.2103: real time      1.2154
    TRIAL :  cpu time     25.9888: real time     26.1974
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time     27.8337: real time     28.0532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2310067E-04  (-0.1869353E-04)
 number of electron       9.0000000 magnetization      -0.0000089
 augmentation part       -0.0004335 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.86801010
  -Hartree energ DENC   =      -342.27204912
  -exchange      EXHF   =        19.90663323
  -V(xc)+E(xc)   XCENC  =       -50.18211905
  PAW double counting   =     61155.75448825   -61095.18903840
  entropy T*S    EENTRO =         0.00378135
  eigenvalues    EBANDS =       -32.15672280
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04111826 eV

  energy without entropy =       -8.04489961  energy(sigma->0) =       -8.04237871
  exchange ACFDT corr.  =         0.00021709  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5535: real time      0.5587
    SETDIJ:  cpu time      1.2117: real time      1.2171
    TRIAL :  cpu time     25.9720: real time     26.1805
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time     27.8173: real time     28.0372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1655747E-04  (-0.1381664E-04)
 number of electron       9.0000000 magnetization      -0.0000090
 augmentation part       -0.0004312 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.86801010
  -Hartree energ DENC   =      -342.26894782
  -exchange      EXHF   =        19.90656409
  -V(xc)+E(xc)   XCENC  =       -50.18214203
  PAW double counting   =     61158.57524316   -61098.00980197
  entropy T*S    EENTRO =         0.00378023
  eigenvalues    EBANDS =       -32.15973791
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04113482 eV

  energy without entropy =       -8.04491505  energy(sigma->0) =       -8.04239489
  exchange ACFDT corr.  =         0.00021545  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5543: real time      0.5591
    SETDIJ:  cpu time      1.2105: real time      1.2157
    TRIAL :  cpu time     25.9755: real time     26.1849
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time     27.8198: real time     28.0400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216831E-04  (-0.9541403E-05)
 number of electron       9.0000000 magnetization      -0.0000091
 augmentation part       -0.0004293 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.86801010
  -Hartree energ DENC   =      -342.27247286
  -exchange      EXHF   =        19.90655745
  -V(xc)+E(xc)   XCENC  =       -50.18214356
  PAW double counting   =     61161.56074857   -61100.99533338
  entropy T*S    EENTRO =         0.00377934
  eigenvalues    EBANDS =       -32.15618975
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04114699 eV

  energy without entropy =       -8.04492632  energy(sigma->0) =       -8.04240677
  exchange ACFDT corr.  =         0.00021447  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5542: real time      0.5589
    SETDIJ:  cpu time      1.2096: real time      1.2149
    TRIAL :  cpu time     25.9625: real time     26.1697
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     25.9617: real time     26.1769
    CHARGE:  cpu time      0.0772: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time     53.7670: real time     54.2002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8373871E-05  (-0.6306240E-05)
 number of electron       9.0000000 magnetization      -0.0000092
 augmentation part       -0.0004276 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.86801010
  -Hartree energ DENC   =      -342.27731118
  -exchange      EXHF   =        19.90659684
  -V(xc)+E(xc)   XCENC  =       -50.18213524
  PAW double counting   =     61164.32066173   -61103.75526442
  entropy T*S    EENTRO =         0.00377838
  eigenvalues    EBANDS =       -32.15136956
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04115536 eV

  energy without entropy =       -8.04493374  energy(sigma->0) =       -8.04241482
  exchange ACFDT corr.  =         0.00021369  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8916


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1360       2 -70.9847       3 -71.1336
 
 
 
 E-fermi :   2.0233     XC(G=0):  -4.3622     alpha+bet : -7.1006

 Fermi energy:         2.0233164314

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8851      1.00000
      2      -9.7206      1.00000
      3      -6.2668      1.00000
      4      -2.1529      1.00000
      5       2.5659     -0.00042
      6       4.8827     -0.00000
      7       5.2319     -0.00000
      8       9.2262      0.00000
      9       9.3914      0.00000
     10      14.8815      0.00000
     11      14.8820      0.00000
     12      15.0101      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2753      1.00000
      2      -9.1057      1.00000
      3      -5.6403      1.00000
      4      -1.5302      1.00000
      5       3.0853     -0.00000
      6       5.3810     -0.00000
      7       5.7259     -0.00000
      8       9.1703      0.00000
      9       9.7956      0.00000
     10      10.0942      0.00000
     11      11.2252      0.00000
     12      12.1533      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2753      1.00000
      2      -9.1057      1.00000
      3      -5.6403      1.00000
      4      -1.5302      1.00000
      5       3.0853     -0.00000
      6       5.3810     -0.00000
      7       5.7259     -0.00000
      8       9.1703      0.00000
      9       9.7956      0.00000
     10      10.0942      0.00000
     11      11.2252      0.00000
     12      12.1533      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2753      1.00000
      2      -9.1057      1.00000
      3      -5.6403      1.00000
      4      -1.5302      1.00000
      5       3.0853     -0.00000
      6       5.3810     -0.00000
      7       5.7259     -0.00000
      8       9.1703      0.00000
      9       9.7956      0.00000
     10      10.0942      0.00000
     11      11.2252      0.00000
     12      12.1533      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4447      1.00000
      2      -7.2584      1.00000
      3      -3.7663      1.00000
      4       0.2918      1.00000
      5       3.2988     -0.00000
      6       4.7347     -0.00000
      7       5.5899     -0.00000
      8       6.9520     -0.00000
      9       7.2802     -0.00000
     10       8.5188      0.00000
     11      10.2347      0.00000
     12      10.8905      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4447      1.00000
      2      -7.2584      1.00000
      3      -3.7663      1.00000
      4       0.2918      1.00000
      5       3.2988     -0.00000
      6       4.7347     -0.00000
      7       5.5899     -0.00000
      8       6.9520     -0.00000
      9       7.2802     -0.00000
     10       8.5188      0.00000
     11      10.2347      0.00000
     12      10.8905      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4447      1.00000
      2      -7.2584      1.00000
      3      -3.7663      1.00000
      4       0.2918      1.00000
      5       3.2988     -0.00000
      6       4.7347     -0.00000
      7       5.5899     -0.00000
      8       6.9520     -0.00000
      9       7.2802     -0.00000
     10       8.5188      0.00000
     11      10.2347      0.00000
     12      10.8905      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3848      1.00000
      2      -4.1871      1.00000
      3      -2.1712      1.00000
      4      -0.7327      1.00000
      5       0.4351      1.00000
      6       3.2697     -0.00000
      7       3.8183     -0.00000
      8       6.9531     -0.00000
      9       7.5765      0.00000
     10       9.2605      0.00000
     11       9.3476      0.00000
     12      11.0096      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3848      1.00000
      2      -4.1871      1.00000
      3      -2.1712      1.00000
      4      -0.7327      1.00000
      5       0.4351      1.00000
      6       3.2697     -0.00000
      7       3.8183     -0.00000
      8       6.9531     -0.00000
      9       7.5765      0.00000
     10       9.2605      0.00000
     11       9.3476      0.00000
     12      11.0178      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3848      1.00000
      2      -4.1871      1.00000
      3      -2.1712      1.00000
      4      -0.7327      1.00000
      5       0.4351      1.00000
      6       3.2697     -0.00000
      7       3.8183     -0.00000
      8       6.9531     -0.00000
      9       7.5765      0.00000
     10       9.2605      0.00000
     11       9.3476      0.00000
     12      11.0141      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0554      1.00000
      2      -7.8746      1.00000
      3      -4.3883      1.00000
      4      -0.2922      1.00000
      5       4.0602     -0.00000
      6       6.1082     -0.00000
      7       6.4740     -0.00000
      8       7.0055     -0.00000
      9       7.2164     -0.00000
     10       8.3338      0.00000
     11       9.0734      0.00000
     12      10.5367      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0554      1.00000
      2      -7.8746      1.00000
      3      -4.3883      1.00000
      4      -0.2922      1.00000
      5       4.0602     -0.00000
      6       6.1082     -0.00000
      7       6.4740     -0.00000
      8       7.0055     -0.00000
      9       7.2164     -0.00000
     10       8.3338      0.00000
     11       9.0734      0.00000
     12      10.5365      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0554      1.00000
      2      -7.8746      1.00000
      3      -4.3883      1.00000
      4      -0.2922      1.00000
      5       4.0602     -0.00000
      6       6.1082     -0.00000
      7       6.4740     -0.00000
      8       7.0055     -0.00000
      9       7.2164     -0.00000
     10       8.3338      0.00000
     11       9.0734      0.00000
     12      10.5372      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6117      1.00000
      2      -5.4120      1.00000
      3      -1.9485      1.00000
      4       0.8576      1.00000
      5       2.2498     -0.03396
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1778     -0.00000
      9       6.6084     -0.00000
     10       7.4247     -0.00000
     11       8.5610      0.00000
     12       8.7738      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6117      1.00000
      2      -5.4120      1.00000
      3      -1.9485      1.00000
      4       0.8576      1.00000
      5       2.2498     -0.03396
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1778     -0.00000
      9       6.6084     -0.00000
     10       7.4247     -0.00000
     11       8.5610      0.00000
     12       8.7738      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6117      1.00000
      2      -5.4120      1.00000
      3      -1.9485      1.00000
      4       0.8576      1.00000
      5       2.2498     -0.03396
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1778     -0.00000
      9       6.6084     -0.00000
     10       7.4247     -0.00000
     11       8.5610      0.00000
     12       8.7738      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6117      1.00000
      2      -5.4120      1.00000
      3      -1.9485      1.00000
      4       0.8576      1.00000
      5       2.2498     -0.03396
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1778     -0.00000
      9       6.6084     -0.00000
     10       7.4247     -0.00000
     11       8.5610      0.00000
     12       8.7738      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6117      1.00000
      2      -5.4120      1.00000
      3      -1.9485      1.00000
      4       0.8576      1.00000
      5       2.2498     -0.03396
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1778     -0.00000
      9       6.6084     -0.00000
     10       7.4247     -0.00000
     11       8.5610      0.00000
     12       8.7738      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6117      1.00000
      2      -5.4120      1.00000
      3      -1.9485      1.00000
      4       0.8576      1.00000
      5       2.2498     -0.03396
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1778     -0.00000
      9       6.6084     -0.00000
     10       7.4247     -0.00000
     11       8.5610      0.00000
     12       8.7738      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9560      1.00000
      2      -3.9292      1.00000
      3      -2.0778      1.00000
      4      -1.3714      1.00000
      5       1.5883      1.00435
      6       2.1184      0.14455
      7       4.4768     -0.00000
      8       5.6087     -0.00000
      9       5.7118     -0.00000
     10       6.7162     -0.00000
     11       9.3443      0.00000
     12       9.6530      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9560      1.00000
      2      -3.9292      1.00000
      3      -2.0778      1.00000
      4      -1.3714      1.00000
      5       1.5883      1.00435
      6       2.1184      0.14456
      7       4.4768     -0.00000
      8       5.6087     -0.00000
      9       5.7118     -0.00000
     10       6.7162     -0.00000
     11       9.3443      0.00000
     12       9.6530      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9560      1.00000
      2      -3.9292      1.00000
      3      -2.0778      1.00000
      4      -1.3714      1.00000
      5       1.5883      1.00435
      6       2.1184      0.14455
      7       4.4768     -0.00000
      8       5.6087     -0.00000
      9       5.7118     -0.00000
     10       6.7162     -0.00000
     11       9.3443      0.00000
     12       9.6530      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5532      1.00000
      2      -2.3822      1.00000
      3      -0.4277      1.00000
      4      -0.3474      1.00000
      5       1.0641      1.00000
      6       1.5573      1.00239
      7       2.7866     -0.00000
      8       4.9411     -0.00000
      9       5.5215     -0.00000
     10       5.7408     -0.00000
     11       8.3778      0.00000
     12       8.8486      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5532      1.00000
      2      -2.3822      1.00000
      3      -0.4277      1.00000
      4      -0.3474      1.00000
      5       1.0641      1.00000
      6       1.5573      1.00239
      7       2.7866     -0.00000
      8       4.9411     -0.00000
      9       5.5215     -0.00000
     10       5.7408     -0.00000
     11       8.3778      0.00000
     12       8.8486      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5532      1.00000
      2      -2.3822      1.00000
      3      -0.4277      1.00000
      4      -0.3474      1.00000
      5       1.0641      1.00000
      6       1.5573      1.00239
      7       2.7866     -0.00000
      8       4.9411     -0.00000
      9       5.5215     -0.00000
     10       5.7408     -0.00000
     11       8.3778      0.00000
     12       8.8486      0.00000
 Fermi energy:         2.0233164314

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8851      1.00000
      2      -9.7206      1.00000
      3      -6.2668      1.00000
      4      -2.1529      1.00000
      5       2.5659     -0.00042
      6       4.8827     -0.00000
      7       5.2319     -0.00000
      8       9.2262      0.00000
      9       9.3914      0.00000
     10      14.8815      0.00000
     11      14.8824      0.00000
     12      15.0101      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2753      1.00000
      2      -9.1057      1.00000
      3      -5.6403      1.00000
      4      -1.5302      1.00000
      5       3.0853     -0.00000
      6       5.3810     -0.00000
      7       5.7259     -0.00000
      8       9.1703      0.00000
      9       9.7956      0.00000
     10      10.0941      0.00000
     11      11.2252      0.00000
     12      12.1533      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2753      1.00000
      2      -9.1057      1.00000
      3      -5.6403      1.00000
      4      -1.5302      1.00000
      5       3.0853     -0.00000
      6       5.3810     -0.00000
      7       5.7259     -0.00000
      8       9.1703      0.00000
      9       9.7956      0.00000
     10      10.0941      0.00000
     11      11.2252      0.00000
     12      12.1533      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2753      1.00000
      2      -9.1057      1.00000
      3      -5.6403      1.00000
      4      -1.5302      1.00000
      5       3.0853     -0.00000
      6       5.3810     -0.00000
      7       5.7259     -0.00000
      8       9.1703      0.00000
      9       9.7956      0.00000
     10      10.0941      0.00000
     11      11.2252      0.00000
     12      12.1533      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4447      1.00000
      2      -7.2584      1.00000
      3      -3.7663      1.00000
      4       0.2918      1.00000
      5       3.2988     -0.00000
      6       4.7347     -0.00000
      7       5.5899     -0.00000
      8       6.9520     -0.00000
      9       7.2802     -0.00000
     10       8.5188      0.00000
     11      10.2347      0.00000
     12      10.8906      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4447      1.00000
      2      -7.2584      1.00000
      3      -3.7663      1.00000
      4       0.2918      1.00000
      5       3.2988     -0.00000
      6       4.7347     -0.00000
      7       5.5899     -0.00000
      8       6.9520     -0.00000
      9       7.2802     -0.00000
     10       8.5188      0.00000
     11      10.2347      0.00000
     12      10.8906      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4447      1.00000
      2      -7.2584      1.00000
      3      -3.7663      1.00000
      4       0.2918      1.00000
      5       3.2988     -0.00000
      6       4.7347     -0.00000
      7       5.5899     -0.00000
      8       6.9520     -0.00000
      9       7.2802     -0.00000
     10       8.5188      0.00000
     11      10.2347      0.00000
     12      10.8906      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3848      1.00000
      2      -4.1871      1.00000
      3      -2.1712      1.00000
      4      -0.7327      1.00000
      5       0.4351      1.00000
      6       3.2697     -0.00000
      7       3.8183     -0.00000
      8       6.9531     -0.00000
      9       7.5765      0.00000
     10       9.2605      0.00000
     11       9.3476      0.00000
     12      10.9991      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3848      1.00000
      2      -4.1871      1.00000
      3      -2.1712      1.00000
      4      -0.7327      1.00000
      5       0.4351      1.00000
      6       3.2697     -0.00000
      7       3.8183     -0.00000
      8       6.9531     -0.00000
      9       7.5765      0.00000
     10       9.2605      0.00000
     11       9.3476      0.00000
     12      10.9829      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3848      1.00000
      2      -4.1871      1.00000
      3      -2.1712      1.00000
      4      -0.7327      1.00000
      5       0.4351      1.00000
      6       3.2697     -0.00000
      7       3.8183     -0.00000
      8       6.9531     -0.00000
      9       7.5765      0.00000
     10       9.2605      0.00000
     11       9.3476      0.00000
     12      10.8590      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0554      1.00000
      2      -7.8746      1.00000
      3      -4.3883      1.00000
      4      -0.2922      1.00000
      5       4.0602     -0.00000
      6       6.1082     -0.00000
      7       6.4740     -0.00000
      8       7.0055     -0.00000
      9       7.2164     -0.00000
     10       8.3338      0.00000
     11       9.0734      0.00000
     12      10.5354      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0554      1.00000
      2      -7.8746      1.00000
      3      -4.3883      1.00000
      4      -0.2922      1.00000
      5       4.0602     -0.00000
      6       6.1082     -0.00000
      7       6.4740     -0.00000
      8       7.0055     -0.00000
      9       7.2164     -0.00000
     10       8.3338      0.00000
     11       9.0734      0.00000
     12      10.5353      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0554      1.00000
      2      -7.8746      1.00000
      3      -4.3883      1.00000
      4      -0.2922      1.00000
      5       4.0602     -0.00000
      6       6.1082     -0.00000
      7       6.4740     -0.00000
      8       7.0055     -0.00000
      9       7.2164     -0.00000
     10       8.3338      0.00000
     11       9.0734      0.00000
     12      10.5354      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6117      1.00000
      2      -5.4120      1.00000
      3      -1.9485      1.00000
      4       0.8576      1.00000
      5       2.2498     -0.03396
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1778     -0.00000
      9       6.6084     -0.00000
     10       7.4247     -0.00000
     11       8.5610      0.00000
     12       8.7738      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6117      1.00000
      2      -5.4120      1.00000
      3      -1.9485      1.00000
      4       0.8576      1.00000
      5       2.2498     -0.03396
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1778     -0.00000
      9       6.6084     -0.00000
     10       7.4247     -0.00000
     11       8.5610      0.00000
     12       8.7738      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6117      1.00000
      2      -5.4120      1.00000
      3      -1.9485      1.00000
      4       0.8576      1.00000
      5       2.2498     -0.03396
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1778     -0.00000
      9       6.6084     -0.00000
     10       7.4247     -0.00000
     11       8.5610      0.00000
     12       8.7738      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6117      1.00000
      2      -5.4120      1.00000
      3      -1.9485      1.00000
      4       0.8576      1.00000
      5       2.2498     -0.03396
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1778     -0.00000
      9       6.6084     -0.00000
     10       7.4247     -0.00000
     11       8.5610      0.00000
     12       8.7738      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6117      1.00000
      2      -5.4120      1.00000
      3      -1.9485      1.00000
      4       0.8576      1.00000
      5       2.2498     -0.03396
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1778     -0.00000
      9       6.6084     -0.00000
     10       7.4247     -0.00000
     11       8.5610      0.00000
     12       8.7738      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6117      1.00000
      2      -5.4120      1.00000
      3      -1.9485      1.00000
      4       0.8576      1.00000
      5       2.2498     -0.03396
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1778     -0.00000
      9       6.6084     -0.00000
     10       7.4247     -0.00000
     11       8.5610      0.00000
     12       8.7738      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9560      1.00000
      2      -3.9292      1.00000
      3      -2.0779      1.00000
      4      -1.3714      1.00000
      5       1.5883      1.00435
      6       2.1184      0.14463
      7       4.4768     -0.00000
      8       5.6087     -0.00000
      9       5.7118     -0.00000
     10       6.7162     -0.00000
     11       9.3443      0.00000
     12       9.6529      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9560      1.00000
      2      -3.9292      1.00000
      3      -2.0779      1.00000
      4      -1.3714      1.00000
      5       1.5883      1.00435
      6       2.1184      0.14463
      7       4.4768     -0.00000
      8       5.6087     -0.00000
      9       5.7118     -0.00000
     10       6.7162     -0.00000
     11       9.3443      0.00000
     12       9.6529      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9560      1.00000
      2      -3.9292      1.00000
      3      -2.0779      1.00000
      4      -1.3714      1.00000
      5       1.5883      1.00435
      6       2.1184      0.14463
      7       4.4768     -0.00000
      8       5.6087     -0.00000
      9       5.7118     -0.00000
     10       6.7162     -0.00000
     11       9.3443      0.00000
     12       9.6529      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5532      1.00000
      2      -2.3822      1.00000
      3      -0.4277      1.00000
      4      -0.3474      1.00000
      5       1.0641      1.00000
      6       1.5573      1.00239
      7       2.7866     -0.00000
      8       4.9410     -0.00000
      9       5.5215     -0.00000
     10       5.7408     -0.00000
     11       8.3778      0.00000
     12       8.8486      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5532      1.00000
      2      -2.3822      1.00000
      3      -0.4277      1.00000
      4      -0.3474      1.00000
      5       1.0641      1.00000
      6       1.5573      1.00239
      7       2.7866     -0.00000
      8       4.9410     -0.00000
      9       5.5215     -0.00000
     10       5.7408     -0.00000
     11       8.3778      0.00000
     12       8.8486      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5532      1.00000
      2      -2.3822      1.00000
      3      -0.4277      1.00000
      4      -0.3474      1.00000
      5       1.0641      1.00000
      6       1.5573      1.00239
      7       2.7866     -0.00000
      8       4.9410     -0.00000
      9       5.5215     -0.00000
     10       5.7408     -0.00000
     11       8.3778      0.00000
     12       8.8486      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
  8.110  13.846  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 13.846  23.633  -0.000  -0.005  -0.000  -0.000  -0.015  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.110  13.846  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 13.846  23.633  -0.000  -0.005  -0.000  -0.000  -0.015  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
114.779 -61.322   0.000   0.241  -0.000  -0.000  -0.077   0.000
-61.322  32.763  -0.000  -0.137   0.000   0.000   0.042  -0.000
  0.000  -0.000   2.205   0.000  -0.000  -0.341  -0.000   0.000
  0.241  -0.137   0.000   1.712   0.000  -0.000  -0.264  -0.000
 -0.000   0.000  -0.000   0.000   2.205   0.000  -0.000  -0.341
 -0.000   0.000  -0.341  -0.000   0.000   0.053   0.000  -0.000
 -0.077   0.042  -0.000  -0.264  -0.000   0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.341  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     16.7994: real time     16.9147
    FORNL :  cpu time      0.2456: real time      0.2492
    FORCOR:  cpu time      1.7722: real time      1.7820
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.420E-06 0.974E-06 0.124E+03   -.104E-12 -.601E-13 -.122E+03   -.449E-06 -.105E-05 -.184E+01
   -.826E-06 -.868E-06 0.438E-01   0.154E-12 0.966E-13 -.370E-01   0.576E-06 0.315E-06 -.924E-02
   -.195E-06 0.850E-06 -.124E+03   -.551E-13 -.370E-13 0.122E+03   0.652E-06 -.471E-06 0.188E+01
 -----------------------------------------------------------------------------------------------
   -.213E-05 0.145E-06 -.125E-01   -.554E-14 -.486E-15 0.142E-13   0.779E-06 -.121E-05 0.264E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000001     -0.000000     -0.006666
      2.85746      1.64976      2.27739        -0.000000     -0.000000     -0.006839
      0.00000      0.00000      4.55197         0.000001      0.000001      0.013504
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.015752


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.04115536 eV

  energy  without entropy=       -8.04493374  energy(sigma->0) =       -8.04241482
 
 d Force = 0.3575792E-04[-0.366E-04, 0.108E-03]  d Energy = 0.6211996E-04-0.264E-04
 d Force =-0.7171939E+00[-0.718E+00,-0.717E+00]  d Ewald  =-0.7171940E+00 0.129E-06


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


    POTLOK:  cpu time      1.7752: real time      1.7851


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.111E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.3760
 eigenvalue spectrum of G is  6.3760


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


    WAVPRE:  cpu time      0.0047: real time      0.0459
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0145: real time      0.0145
    POTLOK:  cpu time      1.7734: real time      1.7839
    EDDIAG:  cpu time     26.0163: real time     26.2290
    CHARGE:  cpu time      0.0780: real time      0.0789
 writing wavefunctions
     LOOP+:  cpu time    380.6414: real time    383.8347


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


    POTLOK:  cpu time      0.5554: real time      0.5605
    SETDIJ:  cpu time      1.2097: real time      1.2150
    TRIAL :  cpu time     25.9643: real time     26.1725
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time     27.8104: real time     28.0305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6097135E-04  (-0.2449449E-04)
 number of electron       9.0000000 magnetization      -0.0000099
 augmentation part       -0.0004260 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.97904473
  -Hartree energ DENC   =      -342.34384359
  -exchange      EXHF   =        19.90720646
  -V(xc)+E(xc)   XCENC  =       -50.18192440
  PAW double counting   =     61166.37585619   -61105.81050554
  entropy T*S    EENTRO =         0.00376223
  eigenvalues    EBANDS =       -32.19657796
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04108602 eV

  energy without entropy =       -8.04484825  energy(sigma->0) =       -8.04234009
  exchange ACFDT corr.  =         0.00020015  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5592
    SETDIJ:  cpu time      1.2099: real time      1.2153
    TRIAL :  cpu time     25.9344: real time     26.1413
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time     27.7790: real time     27.9968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2170299E-04  (-0.2443553E-04)
 number of electron       9.0000000 magnetization      -0.0000100
 augmentation part       -0.0004231 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.97904473
  -Hartree energ DENC   =      -342.36191884
  -exchange      EXHF   =        19.90739615
  -V(xc)+E(xc)   XCENC  =       -50.18185542
  PAW double counting   =     61169.05628653   -61108.49093504
  entropy T*S    EENTRO =         0.00376230
  eigenvalues    EBANDS =       -32.17878427
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04110772 eV

  energy without entropy =       -8.04487002  energy(sigma->0) =       -8.04236182
  exchange ACFDT corr.  =         0.00020047  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5591
    SETDIJ:  cpu time      1.2106: real time      1.2163
    TRIAL :  cpu time     25.9874: real time     26.1977
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     27.8326: real time     28.0542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2072809E-04  (-0.1644121E-04)
 number of electron       9.0000000 magnetization      -0.0000101
 augmentation part       -0.0004204 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.97904473
  -Hartree energ DENC   =      -342.38057012
  -exchange      EXHF   =        19.90760123
  -V(xc)+E(xc)   XCENC  =       -50.18177905
  PAW double counting   =     61172.78549929   -61112.22016816
  entropy T*S    EENTRO =         0.00376180
  eigenvalues    EBANDS =       -32.16041488
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04112845 eV

  energy without entropy =       -8.04489025  energy(sigma->0) =       -8.04238238
  exchange ACFDT corr.  =         0.00020060  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5590
    SETDIJ:  cpu time      1.2107: real time      1.2157
    TRIAL :  cpu time     25.8956: real time     26.1017
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time     27.7402: real time     27.9575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1396289E-04  (-0.1024022E-04)
 number of electron       9.0000000 magnetization      -0.0000102
 augmentation part       -0.0004183 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.97904473
  -Hartree energ DENC   =      -342.39093036
  -exchange      EXHF   =        19.90772997
  -V(xc)+E(xc)   XCENC  =       -50.18172913
  PAW double counting   =     61176.11398314   -61115.54866279
  entropy T*S    EENTRO =         0.00376085
  eigenvalues    EBANDS =       -32.15023598
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04114241 eV

  energy without entropy =       -8.04490326  energy(sigma->0) =       -8.04239603
  exchange ACFDT corr.  =         0.00020028  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5592
    SETDIJ:  cpu time      1.2123: real time      1.2174
    TRIAL :  cpu time     25.9934: real time     26.2021
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     26.0071: real time     26.2223
    CHARGE:  cpu time      0.0775: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time     53.8465: real time     54.2812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8819974E-05  (-0.6539641E-05)
 number of electron       9.0000000 magnetization      -0.0000103
 augmentation part       -0.0004169 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.97904473
  -Hartree energ DENC   =      -342.39254407
  -exchange      EXHF   =        19.90775115
  -V(xc)+E(xc)   XCENC  =       -50.18171242
  PAW double counting   =     61178.42619905   -61117.86087751
  entropy T*S    EENTRO =         0.00375979
  eigenvalues    EBANDS =       -32.14868781
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04115123 eV

  energy without entropy =       -8.04491102  energy(sigma->0) =       -8.04240449
  exchange ACFDT corr.  =         0.00019959  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8449


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1338       2 -70.9826       3 -71.1349
 
 
 
 E-fermi :   2.0237     XC(G=0):  -4.3620     alpha+bet : -7.1006

 Fermi energy:         2.0236849879

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8852      1.00000
      2      -9.7206      1.00000
      3      -6.2655      1.00000
      4      -2.1522      1.00000
      5       2.5670     -0.00042
      6       4.8826     -0.00000
      7       5.2318     -0.00000
      8       9.2268      0.00000
      9       9.3909      0.00000
     10      14.8815      0.00000
     11      14.8818      0.00000
     12      15.0100      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2755      1.00000
      2      -9.1057      1.00000
      3      -5.6390      1.00000
      4      -1.5294      1.00000
      5       3.0863     -0.00000
      6       5.3809     -0.00000
      7       5.7258     -0.00000
      8       9.1702      0.00000
      9       9.7955      0.00000
     10      10.0945      0.00000
     11      11.2252      0.00000
     12      12.1532      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2755      1.00000
      2      -9.1057      1.00000
      3      -5.6390      1.00000
      4      -1.5294      1.00000
      5       3.0863     -0.00000
      6       5.3809     -0.00000
      7       5.7258     -0.00000
      8       9.1702      0.00000
      9       9.7955      0.00000
     10      10.0945      0.00000
     11      11.2252      0.00000
     12      12.1532      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2755      1.00000
      2      -9.1057      1.00000
      3      -5.6390      1.00000
      4      -1.5294      1.00000
      5       3.0863     -0.00000
      6       5.3809     -0.00000
      7       5.7258     -0.00000
      8       9.1702      0.00000
      9       9.7955      0.00000
     10      10.0945      0.00000
     11      11.2252      0.00000
     12      12.1532      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4449      1.00000
      2      -7.2584      1.00000
      3      -3.7649      1.00000
      4       0.2926      1.00000
      5       3.2987     -0.00000
      6       4.7353     -0.00000
      7       5.5902     -0.00000
      8       6.9519     -0.00000
      9       7.2802     -0.00000
     10       8.5200      0.00000
     11      10.2346      0.00000
     12      10.8904      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4449      1.00000
      2      -7.2584      1.00000
      3      -3.7649      1.00000
      4       0.2926      1.00000
      5       3.2987     -0.00000
      6       4.7353     -0.00000
      7       5.5902     -0.00000
      8       6.9519     -0.00000
      9       7.2802     -0.00000
     10       8.5200      0.00000
     11      10.2346      0.00000
     12      10.8904      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4449      1.00000
      2      -7.2584      1.00000
      3      -3.7649      1.00000
      4       0.2926      1.00000
      5       3.2987     -0.00000
      6       4.7353     -0.00000
      7       5.5902     -0.00000
      8       6.9519     -0.00000
      9       7.2802     -0.00000
     10       8.5200      0.00000
     11      10.2346      0.00000
     12      10.8904      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3849      1.00000
      2      -4.1871      1.00000
      3      -2.1713      1.00000
      4      -0.7317      1.00000
      5       0.4354      1.00000
      6       3.2703     -0.00000
      7       3.8198     -0.00000
      8       6.9541     -0.00000
      9       7.5771      0.00000
     10       9.2604      0.00000
     11       9.3473      0.00000
     12      11.0047      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3849      1.00000
      2      -4.1871      1.00000
      3      -2.1713      1.00000
      4      -0.7317      1.00000
      5       0.4354      1.00000
      6       3.2703     -0.00000
      7       3.8198     -0.00000
      8       6.9541     -0.00000
      9       7.5771      0.00000
     10       9.2604      0.00000
     11       9.3473      0.00000
     12      11.0176      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3849      1.00000
      2      -4.1871      1.00000
      3      -2.1713      1.00000
      4      -0.7317      1.00000
      5       0.4354      1.00000
      6       3.2703     -0.00000
      7       3.8198     -0.00000
      8       6.9541     -0.00000
      9       7.5771      0.00000
     10       9.2604      0.00000
     11       9.3473      0.00000
     12      11.0117      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0556      1.00000
      2      -7.8746      1.00000
      3      -4.3869      1.00000
      4      -0.2914      1.00000
      5       4.0611     -0.00000
      6       6.1081     -0.00000
      7       6.4735     -0.00000
      8       7.0053     -0.00000
      9       7.2166     -0.00000
     10       8.3337      0.00000
     11       9.0738      0.00000
     12      10.5373      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0556      1.00000
      2      -7.8746      1.00000
      3      -4.3869      1.00000
      4      -0.2914      1.00000
      5       4.0611     -0.00000
      6       6.1081     -0.00000
      7       6.4735     -0.00000
      8       7.0053     -0.00000
      9       7.2166     -0.00000
     10       8.3337      0.00000
     11       9.0738      0.00000
     12      10.5372      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0556      1.00000
      2      -7.8746      1.00000
      3      -4.3869      1.00000
      4      -0.2914      1.00000
      5       4.0611     -0.00000
      6       6.1081     -0.00000
      7       6.4735     -0.00000
      8       7.0053     -0.00000
      9       7.2166     -0.00000
     10       8.3337      0.00000
     11       9.0738      0.00000
     12      10.5378      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6118      1.00000
      2      -5.4120      1.00000
      3      -1.9472      1.00000
      4       0.8576      1.00000
      5       2.2503     -0.03384
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1786     -0.00000
      9       6.6095     -0.00000
     10       7.4252     -0.00000
     11       8.5609      0.00000
     12       8.7740      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6118      1.00000
      2      -5.4120      1.00000
      3      -1.9472      1.00000
      4       0.8576      1.00000
      5       2.2503     -0.03384
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1786     -0.00000
      9       6.6095     -0.00000
     10       7.4252     -0.00000
     11       8.5609      0.00000
     12       8.7740      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6118      1.00000
      2      -5.4120      1.00000
      3      -1.9472      1.00000
      4       0.8576      1.00000
      5       2.2503     -0.03384
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1786     -0.00000
      9       6.6095     -0.00000
     10       7.4252     -0.00000
     11       8.5609      0.00000
     12       8.7740      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6118      1.00000
      2      -5.4120      1.00000
      3      -1.9472      1.00000
      4       0.8576      1.00000
      5       2.2503     -0.03384
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1786     -0.00000
      9       6.6095     -0.00000
     10       7.4252     -0.00000
     11       8.5609      0.00000
     12       8.7740      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6118      1.00000
      2      -5.4120      1.00000
      3      -1.9472      1.00000
      4       0.8576      1.00000
      5       2.2503     -0.03384
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1786     -0.00000
      9       6.6095     -0.00000
     10       7.4252     -0.00000
     11       8.5609      0.00000
     12       8.7740      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6118      1.00000
      2      -5.4120      1.00000
      3      -1.9472      1.00000
      4       0.8576      1.00000
      5       2.2503     -0.03384
      6       3.2314     -0.00000
      7       4.9071     -0.00000
      8       6.1786     -0.00000
      9       6.6095     -0.00000
     10       7.4252     -0.00000
     11       8.5609      0.00000
     12       8.7740      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9560      1.00000
      2      -3.9294      1.00000
      3      -2.0780      1.00000
      4      -1.3713      1.00000
      5       1.5894      1.00435
      6       2.1197      0.14438
      7       4.4770     -0.00000
      8       5.6095     -0.00000
      9       5.7122     -0.00000
     10       6.7164     -0.00000
     11       9.3457      0.00000
     12       9.6544      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9560      1.00000
      2      -3.9294      1.00000
      3      -2.0780      1.00000
      4      -1.3713      1.00000
      5       1.5894      1.00435
      6       2.1197      0.14438
      7       4.4770     -0.00000
      8       5.6095     -0.00000
      9       5.7122     -0.00000
     10       6.7164     -0.00000
     11       9.3457      0.00000
     12       9.6544      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9560      1.00000
      2      -3.9294      1.00000
      3      -2.0780      1.00000
      4      -1.3713      1.00000
      5       1.5894      1.00435
      6       2.1197      0.14438
      7       4.4770     -0.00000
      8       5.6095     -0.00000
      9       5.7122     -0.00000
     10       6.7164     -0.00000
     11       9.3457      0.00000
     12       9.6544      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5534      1.00000
      2      -2.3822      1.00000
      3      -0.4278      1.00000
      4      -0.3474      1.00000
      5       1.0649      1.00000
      6       1.5572      1.00231
      7       2.7870     -0.00000
      8       4.9414     -0.00000
      9       5.5230     -0.00000
     10       5.7423     -0.00000
     11       8.3790      0.00000
     12       8.8497      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5534      1.00000
      2      -2.3822      1.00000
      3      -0.4278      1.00000
      4      -0.3474      1.00000
      5       1.0649      1.00000
      6       1.5572      1.00231
      7       2.7870     -0.00000
      8       4.9414     -0.00000
      9       5.5230     -0.00000
     10       5.7423     -0.00000
     11       8.3790      0.00000
     12       8.8497      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5534      1.00000
      2      -2.3822      1.00000
      3      -0.4278      1.00000
      4      -0.3474      1.00000
      5       1.0649      1.00000
      6       1.5572      1.00231
      7       2.7870     -0.00000
      8       4.9414     -0.00000
      9       5.5230     -0.00000
     10       5.7423     -0.00000
     11       8.3790      0.00000
     12       8.8497      0.00000
 Fermi energy:         2.0236849879

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8852      1.00000
      2      -9.7206      1.00000
      3      -6.2655      1.00000
      4      -2.1522      1.00000
      5       2.5670     -0.00042
      6       4.8826     -0.00000
      7       5.2318     -0.00000
      8       9.2268      0.00000
      9       9.3909      0.00000
     10      14.8815      0.00000
     11      14.8824      0.00000
     12      15.0100      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2755      1.00000
      2      -9.1057      1.00000
      3      -5.6390      1.00000
      4      -1.5294      1.00000
      5       3.0863     -0.00000
      6       5.3809     -0.00000
      7       5.7258     -0.00000
      8       9.1702      0.00000
      9       9.7955      0.00000
     10      10.0945      0.00000
     11      11.2252      0.00000
     12      12.1532      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2755      1.00000
      2      -9.1057      1.00000
      3      -5.6390      1.00000
      4      -1.5294      1.00000
      5       3.0863     -0.00000
      6       5.3809     -0.00000
      7       5.7258     -0.00000
      8       9.1702      0.00000
      9       9.7955      0.00000
     10      10.0945      0.00000
     11      11.2252      0.00000
     12      12.1532      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2755      1.00000
      2      -9.1057      1.00000
      3      -5.6390      1.00000
      4      -1.5294      1.00000
      5       3.0863     -0.00000
      6       5.3809     -0.00000
      7       5.7258     -0.00000
      8       9.1702      0.00000
      9       9.7955      0.00000
     10      10.0945      0.00000
     11      11.2252      0.00000
     12      12.1532      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4449      1.00000
      2      -7.2584      1.00000
      3      -3.7650      1.00000
      4       0.2926      1.00000
      5       3.2987     -0.00000
      6       4.7353     -0.00000
      7       5.5902     -0.00000
      8       6.9519     -0.00000
      9       7.2802     -0.00000
     10       8.5200      0.00000
     11      10.2346      0.00000
     12      10.8905      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4449      1.00000
      2      -7.2584      1.00000
      3      -3.7650      1.00000
      4       0.2926      1.00000
      5       3.2987     -0.00000
      6       4.7353     -0.00000
      7       5.5902     -0.00000
      8       6.9519     -0.00000
      9       7.2802     -0.00000
     10       8.5200      0.00000
     11      10.2346      0.00000
     12      10.8905      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4449      1.00000
      2      -7.2584      1.00000
      3      -3.7650      1.00000
      4       0.2926      1.00000
      5       3.2987     -0.00000
      6       4.7353     -0.00000
      7       5.5902     -0.00000
      8       6.9519     -0.00000
      9       7.2802     -0.00000
     10       8.5200      0.00000
     11      10.2346      0.00000
     12      10.8905      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3849      1.00000
      2      -4.1871      1.00000
      3      -2.1713      1.00000
      4      -0.7317      1.00000
      5       0.4354      1.00000
      6       3.2702     -0.00000
      7       3.8198     -0.00000
      8       6.9541     -0.00000
      9       7.5771      0.00000
     10       9.2604      0.00000
     11       9.3473      0.00000
     12      10.9879      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3849      1.00000
      2      -4.1871      1.00000
      3      -2.1713      1.00000
      4      -0.7317      1.00000
      5       0.4354      1.00000
      6       3.2702     -0.00000
      7       3.8198     -0.00000
      8       6.9541     -0.00000
      9       7.5771      0.00000
     10       9.2604      0.00000
     11       9.3473      0.00000
     12      10.9628      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3849      1.00000
      2      -4.1871      1.00000
      3      -2.1713      1.00000
      4      -0.7317      1.00000
      5       0.4354      1.00000
      6       3.2702     -0.00000
      7       3.8198     -0.00000
      8       6.9541     -0.00000
      9       7.5771      0.00000
     10       9.2604      0.00000
     11       9.3473      0.00000
     12      10.7858      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0556      1.00000
      2      -7.8746      1.00000
      3      -4.3869      1.00000
      4      -0.2914      1.00000
      5       4.0611     -0.00000
      6       6.1081     -0.00000
      7       6.4735     -0.00000
      8       7.0053     -0.00000
      9       7.2165     -0.00000
     10       8.3337      0.00000
     11       9.0738      0.00000
     12      10.5363      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0556      1.00000
      2      -7.8746      1.00000
      3      -4.3869      1.00000
      4      -0.2914      1.00000
      5       4.0611     -0.00000
      6       6.1081     -0.00000
      7       6.4735     -0.00000
      8       7.0053     -0.00000
      9       7.2165     -0.00000
     10       8.3337      0.00000
     11       9.0738      0.00000
     12      10.5363      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0556      1.00000
      2      -7.8746      1.00000
      3      -4.3869      1.00000
      4      -0.2914      1.00000
      5       4.0611     -0.00000
      6       6.1081     -0.00000
      7       6.4735     -0.00000
      8       7.0053     -0.00000
      9       7.2165     -0.00000
     10       8.3337      0.00000
     11       9.0738      0.00000
     12      10.5363      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6118      1.00000
      2      -5.4120      1.00000
      3      -1.9472      1.00000
      4       0.8576      1.00000
      5       2.2503     -0.03384
      6       3.2314     -0.00000
      7       4.9070     -0.00000
      8       6.1786     -0.00000
      9       6.6095     -0.00000
     10       7.4252     -0.00000
     11       8.5609      0.00000
     12       8.7740      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6118      1.00000
      2      -5.4120      1.00000
      3      -1.9472      1.00000
      4       0.8576      1.00000
      5       2.2503     -0.03384
      6       3.2314     -0.00000
      7       4.9070     -0.00000
      8       6.1786     -0.00000
      9       6.6095     -0.00000
     10       7.4252     -0.00000
     11       8.5609      0.00000
     12       8.7740      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6118      1.00000
      2      -5.4120      1.00000
      3      -1.9472      1.00000
      4       0.8576      1.00000
      5       2.2503     -0.03384
      6       3.2314     -0.00000
      7       4.9070     -0.00000
      8       6.1786     -0.00000
      9       6.6095     -0.00000
     10       7.4252     -0.00000
     11       8.5609      0.00000
     12       8.7740      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6118      1.00000
      2      -5.4120      1.00000
      3      -1.9472      1.00000
      4       0.8576      1.00000
      5       2.2503     -0.03384
      6       3.2314     -0.00000
      7       4.9070     -0.00000
      8       6.1786     -0.00000
      9       6.6095     -0.00000
     10       7.4252     -0.00000
     11       8.5609      0.00000
     12       8.7740      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6118      1.00000
      2      -5.4120      1.00000
      3      -1.9472      1.00000
      4       0.8576      1.00000
      5       2.2503     -0.03384
      6       3.2314     -0.00000
      7       4.9070     -0.00000
      8       6.1786     -0.00000
      9       6.6095     -0.00000
     10       7.4252     -0.00000
     11       8.5609      0.00000
     12       8.7740      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6118      1.00000
      2      -5.4120      1.00000
      3      -1.9472      1.00000
      4       0.8576      1.00000
      5       2.2503     -0.03384
      6       3.2314     -0.00000
      7       4.9070     -0.00000
      8       6.1786     -0.00000
      9       6.6095     -0.00000
     10       7.4252     -0.00000
     11       8.5609      0.00000
     12       8.7740      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9561      1.00000
      2      -3.9294      1.00000
      3      -2.0780      1.00000
      4      -1.3713      1.00000
      5       1.5894      1.00435
      6       2.1197      0.14446
      7       4.4770     -0.00000
      8       5.6095     -0.00000
      9       5.7122     -0.00000
     10       6.7164     -0.00000
     11       9.3457      0.00000
     12       9.6544      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9561      1.00000
      2      -3.9294      1.00000
      3      -2.0780      1.00000
      4      -1.3713      1.00000
      5       1.5894      1.00435
      6       2.1197      0.14446
      7       4.4770     -0.00000
      8       5.6095     -0.00000
      9       5.7122     -0.00000
     10       6.7164     -0.00000
     11       9.3457      0.00000
     12       9.6544      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9561      1.00000
      2      -3.9294      1.00000
      3      -2.0780      1.00000
      4      -1.3713      1.00000
      5       1.5894      1.00435
      6       2.1197      0.14446
      7       4.4770     -0.00000
      8       5.6095     -0.00000
      9       5.7122     -0.00000
     10       6.7164     -0.00000
     11       9.3457      0.00000
     12       9.6544      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5534      1.00000
      2      -2.3822      1.00000
      3      -0.4278      1.00000
      4      -0.3474      1.00000
      5       1.0649      1.00000
      6       1.5572      1.00231
      7       2.7870     -0.00000
      8       4.9414     -0.00000
      9       5.5230     -0.00000
     10       5.7423     -0.00000
     11       8.3790      0.00000
     12       8.8496      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5534      1.00000
      2      -2.3822      1.00000
      3      -0.4278      1.00000
      4      -0.3474      1.00000
      5       1.0649      1.00000
      6       1.5572      1.00231
      7       2.7870     -0.00000
      8       4.9414     -0.00000
      9       5.5230     -0.00000
     10       5.7423     -0.00000
     11       8.3790      0.00000
     12       8.8496      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5534      1.00000
      2      -2.3822      1.00000
      3      -0.4278      1.00000
      4      -0.3474      1.00000
      5       1.0649      1.00000
      6       1.5572      1.00231
      7       2.7870     -0.00000
      8       4.9414     -0.00000
      9       5.5230     -0.00000
     10       5.7423     -0.00000
     11       8.3790      0.00000
     12       8.8496      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
  8.110  13.846   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.846  23.633   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.879   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.005   0.000   1.880   0.000   0.000   5.475   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.009  -0.015   0.000   5.475   0.000   0.000  15.805   0.000
  0.000   0.000   0.000   0.000   5.472   0.000   0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.110  13.846   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.846  23.633   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805   0.000
  0.000   0.000   0.000  -0.000   5.472   0.000   0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
114.786 -61.326  -0.000   0.248  -0.000   0.000  -0.078   0.000
-61.326  32.765   0.000  -0.141   0.000  -0.000   0.043  -0.000
 -0.000   0.000   2.206   0.000  -0.000  -0.341  -0.000   0.000
  0.248  -0.141   0.000   1.715   0.000  -0.000  -0.264  -0.000
 -0.000   0.000  -0.000   0.000   2.206   0.000  -0.000  -0.341
  0.000  -0.000  -0.341  -0.000   0.000   0.053   0.000  -0.000
 -0.078   0.043  -0.000  -0.264  -0.000   0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.341  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     16.7568: real time     16.8729
    FORNL :  cpu time      0.2446: real time      0.2482
    FORCOR:  cpu time      1.7708: real time      1.7805
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.523E-05 -.208E-05 0.124E+03   -.110E-12 -.583E-13 -.122E+03   0.532E-05 0.206E-05 -.186E+01
   0.411E-06 -.628E-06 -.643E-02   0.162E-12 0.905E-13 -.345E-02   -.207E-06 0.132E-05 0.198E-01
   -.365E-05 -.277E-05 -.124E+03   -.579E-13 -.327E-13 0.122E+03   0.393E-05 0.315E-05 0.187E+01
 -----------------------------------------------------------------------------------------------
   -.103E-04 -.662E-05 -.164E-01   -.554E-14 -.486E-15 0.142E-13   0.905E-05 0.653E-05 0.375E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000001     -0.013113
      2.85746      1.64976      2.27566        -0.000000      0.000000      0.002510
      0.00000      0.00000      4.55106         0.000001      0.000000      0.010603
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.023757


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.04115123 eV

  energy  without entropy=       -8.04491102  energy(sigma->0) =       -8.04240449
 
 d Force =-0.7217417E-05[-0.140E-04,-0.437E-06]  d Energy =-0.4131281E-05-0.309E-05
 d Force =-0.1110346E+00[-0.111E+00,-0.111E+00]  d Ewald  =-0.1110346E+00 0.246E-08


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


    POTLOK:  cpu time      1.7733: real time      1.7835


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.573E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9335
 eigenvalue spectrum of G is  2.9335


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


    WAVPRE:  cpu time      0.0046: real time      0.0472
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0146: real time      0.0147
    POTLOK:  cpu time      1.7718: real time      1.7823
    EDDIAG:  cpu time     25.9310: real time     26.1437
    CHARGE:  cpu time      0.0782: real time      0.0791
 writing wavefunctions
     LOOP+:  cpu time    213.5784: real time    215.8198


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


    POTLOK:  cpu time      0.5559: real time      0.5607
    SETDIJ:  cpu time      1.2099: real time      1.2153
    TRIAL :  cpu time     26.0133: real time     26.2185
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0782: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     27.8604: real time     28.0776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1874618E-04  (-0.4601795E-05)
 number of electron       9.0000000 magnetization      -0.0000111
 augmentation part       -0.0004177 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.92636814
  -Hartree energ DENC   =      -342.32993253
  -exchange      EXHF   =        19.90714200
  -V(xc)+E(xc)   XCENC  =       -50.18192929
  PAW double counting   =     61177.87632182   -61117.31096006
  entropy T*S    EENTRO =         0.00376060
  eigenvalues    EBANDS =       -32.15782742
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04116116 eV

  energy without entropy =       -8.04492175  energy(sigma->0) =       -8.04241469
  exchange ACFDT corr.  =         0.00019830  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5590
    SETDIJ:  cpu time      1.2111: real time      1.2162
    TRIAL :  cpu time     26.0073: real time     26.2129
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     26.0154: real time     26.2307
    CHARGE:  cpu time      0.0776: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time     53.8672: real time     54.2991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3550551E-05  (-0.3493129E-05)
 number of electron       9.0000000 magnetization      -0.0000112
 augmentation part       -0.0004187 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.92636814
  -Hartree energ DENC   =      -342.33078321
  -exchange      EXHF   =        19.90712003
  -V(xc)+E(xc)   XCENC  =       -50.18193176
  PAW double counting   =     61177.51013025   -61116.94477712
  entropy T*S    EENTRO =         0.00376139
  eigenvalues    EBANDS =       -32.15695939
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04116471 eV

  energy without entropy =       -8.04492609  energy(sigma->0) =       -8.04241850
  exchange ACFDT corr.  =         0.00019883  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1234


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1346       2 -70.9862       3 -71.1344
 
 
 
 E-fermi :   2.0243     XC(G=0):  -4.3623     alpha+bet : -7.1006

 Fermi energy:         2.0243137696

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8865      1.00000
      2      -9.7210      1.00000
      3      -6.2667      1.00000
      4      -2.1530      1.00000
      5       2.5664     -0.00043
      6       4.8830     -0.00000
      7       5.2318     -0.00000
      8       9.2265      0.00000
      9       9.3911      0.00000
     10      14.8802      0.00000
     11      14.8806      0.00000
     12      15.0087      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2767      1.00000
      2      -9.1061      1.00000
      3      -5.6401      1.00000
      4      -1.5302      1.00000
      5       3.0857     -0.00000
      6       5.3813     -0.00000
      7       5.7258     -0.00000
      8       9.1695      0.00000
      9       9.7954      0.00000
     10      10.0938      0.00000
     11      11.2248      0.00000
     12      12.1519      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2767      1.00000
      2      -9.1061      1.00000
      3      -5.6401      1.00000
      4      -1.5302      1.00000
      5       3.0857     -0.00000
      6       5.3813     -0.00000
      7       5.7258     -0.00000
      8       9.1695      0.00000
      9       9.7954      0.00000
     10      10.0938      0.00000
     11      11.2248      0.00000
     12      12.1519      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2767      1.00000
      2      -9.1061      1.00000
      3      -5.6401      1.00000
      4      -1.5302      1.00000
      5       3.0857     -0.00000
      6       5.3813     -0.00000
      7       5.7258     -0.00000
      8       9.1695      0.00000
      9       9.7954      0.00000
     10      10.0938      0.00000
     11      11.2248      0.00000
     12      12.1519      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4461      1.00000
      2      -7.2588      1.00000
      3      -3.7661      1.00000
      4       0.2917      1.00000
      5       3.2976     -0.00000
      6       4.7349     -0.00000
      7       5.5896     -0.00000
      8       6.9522     -0.00000
      9       7.2802     -0.00000
     10       8.5189      0.00000
     11      10.2333      0.00000
     12      10.8900      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4461      1.00000
      2      -7.2588      1.00000
      3      -3.7661      1.00000
      4       0.2917      1.00000
      5       3.2976     -0.00000
      6       4.7349     -0.00000
      7       5.5896     -0.00000
      8       6.9522     -0.00000
      9       7.2802     -0.00000
     10       8.5189      0.00000
     11      10.2333      0.00000
     12      10.8900      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4461      1.00000
      2      -7.2588      1.00000
      3      -3.7661      1.00000
      4       0.2917      1.00000
      5       3.2976     -0.00000
      6       4.7349     -0.00000
      7       5.5896     -0.00000
      8       6.9522     -0.00000
      9       7.2802     -0.00000
     10       8.5189      0.00000
     11      10.2333      0.00000
     12      10.8900      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3861      1.00000
      2      -4.1875      1.00000
      3      -2.1725      1.00000
      4      -0.7327      1.00000
      5       0.4348      1.00000
      6       3.2696     -0.00000
      7       3.8184     -0.00000
      8       6.9533     -0.00000
      9       7.5766      0.00000
     10       9.2591      0.00000
     11       9.3475      0.00000
     12      11.0019      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3861      1.00000
      2      -4.1875      1.00000
      3      -2.1725      1.00000
      4      -0.7327      1.00000
      5       0.4348      1.00000
      6       3.2696     -0.00000
      7       3.8184     -0.00000
      8       6.9533     -0.00000
      9       7.5766      0.00000
     10       9.2591      0.00000
     11       9.3474      0.00000
     12      11.0172      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3861      1.00000
      2      -4.1875      1.00000
      3      -2.1725      1.00000
      4      -0.7327      1.00000
      5       0.4348      1.00000
      6       3.2696     -0.00000
      7       3.8184     -0.00000
      8       6.9533     -0.00000
      9       7.5766      0.00000
     10       9.2591      0.00000
     11       9.3475      0.00000
     12      11.0102      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0568      1.00000
      2      -7.8750      1.00000
      3      -4.3881      1.00000
      4      -0.2923      1.00000
      5       4.0605     -0.00000
      6       6.1079     -0.00000
      7       6.4734     -0.00000
      8       7.0046     -0.00000
      9       7.2158     -0.00000
     10       8.3333      0.00000
     11       9.0731      0.00000
     12      10.5366      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0568      1.00000
      2      -7.8750      1.00000
      3      -4.3881      1.00000
      4      -0.2923      1.00000
      5       4.0605     -0.00000
      6       6.1079     -0.00000
      7       6.4734     -0.00000
      8       7.0046     -0.00000
      9       7.2158     -0.00000
     10       8.3333      0.00000
     11       9.0731      0.00000
     12      10.5364      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0568      1.00000
      2      -7.8750      1.00000
      3      -4.3881      1.00000
      4      -0.2923      1.00000
      5       4.0605     -0.00000
      6       6.1079     -0.00000
      7       6.4734     -0.00000
      8       7.0046     -0.00000
      9       7.2158     -0.00000
     10       8.3333      0.00000
     11       9.0731      0.00000
     12      10.5370      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6130      1.00000
      2      -5.4124      1.00000
      3      -1.9484      1.00000
      4       0.8564      1.00000
      5       2.2496     -0.03384
      6       3.2310     -0.00000
      7       4.9059     -0.00000
      8       6.1780     -0.00000
      9       6.6086     -0.00000
     10       7.4246     -0.00000
     11       8.5612      0.00000
     12       8.7738      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6130      1.00000
      2      -5.4124      1.00000
      3      -1.9484      1.00000
      4       0.8564      1.00000
      5       2.2496     -0.03384
      6       3.2310     -0.00000
      7       4.9059     -0.00000
      8       6.1780     -0.00000
      9       6.6086     -0.00000
     10       7.4246     -0.00000
     11       8.5612      0.00000
     12       8.7738      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6130      1.00000
      2      -5.4124      1.00000
      3      -1.9484      1.00000
      4       0.8564      1.00000
      5       2.2496     -0.03384
      6       3.2310     -0.00000
      7       4.9059     -0.00000
      8       6.1780     -0.00000
      9       6.6086     -0.00000
     10       7.4246     -0.00000
     11       8.5612      0.00000
     12       8.7738      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6130      1.00000
      2      -5.4124      1.00000
      3      -1.9484      1.00000
      4       0.8564      1.00000
      5       2.2496     -0.03384
      6       3.2310     -0.00000
      7       4.9059     -0.00000
      8       6.1780     -0.00000
      9       6.6086     -0.00000
     10       7.4246     -0.00000
     11       8.5612      0.00000
     12       8.7738      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6130      1.00000
      2      -5.4124      1.00000
      3      -1.9484      1.00000
      4       0.8564      1.00000
      5       2.2496     -0.03384
      6       3.2310     -0.00000
      7       4.9059     -0.00000
      8       6.1780     -0.00000
      9       6.6086     -0.00000
     10       7.4246     -0.00000
     11       8.5612      0.00000
     12       8.7738      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6130      1.00000
      2      -5.4124      1.00000
      3      -1.9484      1.00000
      4       0.8564      1.00000
      5       2.2496     -0.03384
      6       3.2310     -0.00000
      7       4.9059     -0.00000
      8       6.1780     -0.00000
      9       6.6086     -0.00000
     10       7.4246     -0.00000
     11       8.5612      0.00000
     12       8.7738      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9574      1.00000
      2      -3.9305      1.00000
      3      -2.0783      1.00000
      4      -1.3717      1.00000
      5       1.5884      1.00433
      6       2.1185      0.14437
      7       4.4758     -0.00000
      8       5.6087     -0.00000
      9       5.7116     -0.00000
     10       6.7159     -0.00000
     11       9.3449      0.00000
     12       9.6531      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9574      1.00000
      2      -3.9305      1.00000
      3      -2.0783      1.00000
      4      -1.3717      1.00000
      5       1.5885      1.00433
      6       2.1185      0.14438
      7       4.4758     -0.00000
      8       5.6087     -0.00000
      9       5.7116     -0.00000
     10       6.7159     -0.00000
     11       9.3449      0.00000
     12       9.6531      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9574      1.00000
      2      -3.9305      1.00000
      3      -2.0783      1.00000
      4      -1.3717      1.00000
      5       1.5884      1.00433
      6       2.1185      0.14437
      7       4.4758     -0.00000
      8       5.6087     -0.00000
      9       5.7116     -0.00000
     10       6.7159     -0.00000
     11       9.3449      0.00000
     12       9.6531      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5546      1.00000
      2      -2.3826      1.00000
      3      -0.4289      1.00000
      4      -0.3488      1.00000
      5       1.0641      1.00000
      6       1.5568      1.00234
      7       2.7864     -0.00000
      8       4.9411     -0.00000
      9       5.5216     -0.00000
     10       5.7410     -0.00000
     11       8.3780      0.00000
     12       8.8487      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5546      1.00000
      2      -2.3826      1.00000
      3      -0.4289      1.00000
      4      -0.3488      1.00000
      5       1.0641      1.00000
      6       1.5568      1.00234
      7       2.7864     -0.00000
      8       4.9411     -0.00000
      9       5.5216     -0.00000
     10       5.7410     -0.00000
     11       8.3780      0.00000
     12       8.8487      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5546      1.00000
      2      -2.3826      1.00000
      3      -0.4289      1.00000
      4      -0.3488      1.00000
      5       1.0641      1.00000
      6       1.5568      1.00234
      7       2.7864     -0.00000
      8       4.9411     -0.00000
      9       5.5216     -0.00000
     10       5.7410     -0.00000
     11       8.3780      0.00000
     12       8.8487      0.00000
 Fermi energy:         2.0243137696

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8865      1.00000
      2      -9.7210      1.00000
      3      -6.2667      1.00000
      4      -2.1530      1.00000
      5       2.5664     -0.00043
      6       4.8830     -0.00000
      7       5.2318     -0.00000
      8       9.2265      0.00000
      9       9.3911      0.00000
     10      14.8802      0.00000
     11      14.8812      0.00000
     12      15.0086      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2767      1.00000
      2      -9.1061      1.00000
      3      -5.6401      1.00000
      4      -1.5302      1.00000
      5       3.0857     -0.00000
      6       5.3813     -0.00000
      7       5.7258     -0.00000
      8       9.1695      0.00000
      9       9.7954      0.00000
     10      10.0938      0.00000
     11      11.2247      0.00000
     12      12.1519      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2767      1.00000
      2      -9.1061      1.00000
      3      -5.6401      1.00000
      4      -1.5302      1.00000
      5       3.0857     -0.00000
      6       5.3813     -0.00000
      7       5.7258     -0.00000
      8       9.1695      0.00000
      9       9.7954      0.00000
     10      10.0938      0.00000
     11      11.2247      0.00000
     12      12.1519      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2767      1.00000
      2      -9.1061      1.00000
      3      -5.6401      1.00000
      4      -1.5302      1.00000
      5       3.0857     -0.00000
      6       5.3813     -0.00000
      7       5.7258     -0.00000
      8       9.1695      0.00000
      9       9.7954      0.00000
     10      10.0938      0.00000
     11      11.2247      0.00000
     12      12.1519      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4461      1.00000
      2      -7.2588      1.00000
      3      -3.7661      1.00000
      4       0.2917      1.00000
      5       3.2976     -0.00000
      6       4.7349     -0.00000
      7       5.5896     -0.00000
      8       6.9522     -0.00000
      9       7.2802     -0.00000
     10       8.5188      0.00000
     11      10.2333      0.00000
     12      10.8901      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4461      1.00000
      2      -7.2588      1.00000
      3      -3.7661      1.00000
      4       0.2917      1.00000
      5       3.2976     -0.00000
      6       4.7349     -0.00000
      7       5.5896     -0.00000
      8       6.9522     -0.00000
      9       7.2802     -0.00000
     10       8.5188      0.00000
     11      10.2333      0.00000
     12      10.8901      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4461      1.00000
      2      -7.2588      1.00000
      3      -3.7661      1.00000
      4       0.2917      1.00000
      5       3.2976     -0.00000
      6       4.7349     -0.00000
      7       5.5896     -0.00000
      8       6.9522     -0.00000
      9       7.2802     -0.00000
     10       8.5188      0.00000
     11      10.2333      0.00000
     12      10.8901      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3862      1.00000
      2      -4.1875      1.00000
      3      -2.1725      1.00000
      4      -0.7327      1.00000
      5       0.4348      1.00000
      6       3.2696     -0.00000
      7       3.8184     -0.00000
      8       6.9533     -0.00000
      9       7.5766      0.00000
     10       9.2591      0.00000
     11       9.3474      0.00000
     12      10.9823      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3862      1.00000
      2      -4.1875      1.00000
      3      -2.1725      1.00000
      4      -0.7327      1.00000
      5       0.4348      1.00000
      6       3.2696     -0.00000
      7       3.8184     -0.00000
      8       6.9533     -0.00000
      9       7.5766      0.00000
     10       9.2591      0.00000
     11       9.3474      0.00000
     12      10.9531      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3862      1.00000
      2      -4.1875      1.00000
      3      -2.1725      1.00000
      4      -0.7327      1.00000
      5       0.4348      1.00000
      6       3.2696     -0.00000
      7       3.8184     -0.00000
      8       6.9533     -0.00000
      9       7.5766      0.00000
     10       9.2591      0.00000
     11       9.3474      0.00000
     12      10.7548      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0568      1.00000
      2      -7.8750      1.00000
      3      -4.3881      1.00000
      4      -0.2923      1.00000
      5       4.0605     -0.00000
      6       6.1079     -0.00000
      7       6.4734     -0.00000
      8       7.0046     -0.00000
      9       7.2158     -0.00000
     10       8.3333      0.00000
     11       9.0731      0.00000
     12      10.5355      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0568      1.00000
      2      -7.8750      1.00000
      3      -4.3881      1.00000
      4      -0.2923      1.00000
      5       4.0605     -0.00000
      6       6.1079     -0.00000
      7       6.4734     -0.00000
      8       7.0046     -0.00000
      9       7.2158     -0.00000
     10       8.3333      0.00000
     11       9.0731      0.00000
     12      10.5355      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0568      1.00000
      2      -7.8750      1.00000
      3      -4.3881      1.00000
      4      -0.2923      1.00000
      5       4.0605     -0.00000
      6       6.1079     -0.00000
      7       6.4734     -0.00000
      8       7.0046     -0.00000
      9       7.2158     -0.00000
     10       8.3333      0.00000
     11       9.0731      0.00000
     12      10.5356      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6130      1.00000
      2      -5.4124      1.00000
      3      -1.9484      1.00000
      4       0.8564      1.00000
      5       2.2496     -0.03384
      6       3.2310     -0.00000
      7       4.9059     -0.00000
      8       6.1780     -0.00000
      9       6.6086     -0.00000
     10       7.4246     -0.00000
     11       8.5612      0.00000
     12       8.7738      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6130      1.00000
      2      -5.4124      1.00000
      3      -1.9484      1.00000
      4       0.8564      1.00000
      5       2.2496     -0.03384
      6       3.2310     -0.00000
      7       4.9059     -0.00000
      8       6.1780     -0.00000
      9       6.6086     -0.00000
     10       7.4246     -0.00000
     11       8.5612      0.00000
     12       8.7738      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6130      1.00000
      2      -5.4124      1.00000
      3      -1.9484      1.00000
      4       0.8564      1.00000
      5       2.2496     -0.03384
      6       3.2310     -0.00000
      7       4.9059     -0.00000
      8       6.1780     -0.00000
      9       6.6086     -0.00000
     10       7.4246     -0.00000
     11       8.5612      0.00000
     12       8.7738      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6130      1.00000
      2      -5.4124      1.00000
      3      -1.9484      1.00000
      4       0.8564      1.00000
      5       2.2496     -0.03384
      6       3.2310     -0.00000
      7       4.9059     -0.00000
      8       6.1780     -0.00000
      9       6.6086     -0.00000
     10       7.4246     -0.00000
     11       8.5612      0.00000
     12       8.7738      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6130      1.00000
      2      -5.4124      1.00000
      3      -1.9484      1.00000
      4       0.8564      1.00000
      5       2.2496     -0.03384
      6       3.2310     -0.00000
      7       4.9059     -0.00000
      8       6.1780     -0.00000
      9       6.6086     -0.00000
     10       7.4246     -0.00000
     11       8.5612      0.00000
     12       8.7738      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6130      1.00000
      2      -5.4124      1.00000
      3      -1.9484      1.00000
      4       0.8564      1.00000
      5       2.2496     -0.03384
      6       3.2310     -0.00000
      7       4.9059     -0.00000
      8       6.1780     -0.00000
      9       6.6086     -0.00000
     10       7.4246     -0.00000
     11       8.5612      0.00000
     12       8.7738      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9575      1.00000
      2      -3.9305      1.00000
      3      -2.0784      1.00000
      4      -1.3717      1.00000
      5       1.5884      1.00433
      6       2.1184      0.14446
      7       4.4758     -0.00000
      8       5.6087     -0.00000
      9       5.7116     -0.00000
     10       6.7159     -0.00000
     11       9.3449      0.00000
     12       9.6531      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9575      1.00000
      2      -3.9305      1.00000
      3      -2.0784      1.00000
      4      -1.3717      1.00000
      5       1.5884      1.00433
      6       2.1184      0.14447
      7       4.4758     -0.00000
      8       5.6087     -0.00000
      9       5.7116     -0.00000
     10       6.7159     -0.00000
     11       9.3449      0.00000
     12       9.6531      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9575      1.00000
      2      -3.9305      1.00000
      3      -2.0784      1.00000
      4      -1.3717      1.00000
      5       1.5884      1.00433
      6       2.1184      0.14446
      7       4.4758     -0.00000
      8       5.6087     -0.00000
      9       5.7116     -0.00000
     10       6.7159     -0.00000
     11       9.3449      0.00000
     12       9.6531      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5546      1.00000
      2      -2.3826      1.00000
      3      -0.4289      1.00000
      4      -0.3489      1.00000
      5       1.0640      1.00000
      6       1.5568      1.00234
      7       2.7864     -0.00000
      8       4.9410     -0.00000
      9       5.5216     -0.00000
     10       5.7410     -0.00000
     11       8.3780      0.00000
     12       8.8487      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5546      1.00000
      2      -2.3826      1.00000
      3      -0.4289      1.00000
      4      -0.3489      1.00000
      5       1.0640      1.00000
      6       1.5568      1.00234
      7       2.7864     -0.00000
      8       4.9410     -0.00000
      9       5.5216     -0.00000
     10       5.7410     -0.00000
     11       8.3780      0.00000
     12       8.8487      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5546      1.00000
      2      -2.3826      1.00000
      3      -0.4289      1.00000
      4      -0.3489      1.00000
      5       1.0640      1.00000
      6       1.5568      1.00234
      7       2.7864     -0.00000
      8       4.9410     -0.00000
      9       5.5216     -0.00000
     10       5.7410     -0.00000
     11       8.3780      0.00000
     12       8.8487      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
  8.110  13.846   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.846  23.633   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.879   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.005   0.000   1.880   0.000   0.000   5.475   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.009  -0.015   0.000   5.475   0.000   0.000  15.805   0.000
  0.000   0.000   0.000   0.000   5.472   0.000   0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.110  13.846   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.846  23.633   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.879   0.000   0.000   5.472   0.000   0.000
 -0.003  -0.005   0.000   1.880   0.000   0.000   5.475   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.472
  0.000   0.000   5.472   0.000   0.000  15.796   0.000   0.000
 -0.009  -0.015   0.000   5.475   0.000   0.000  15.805   0.000
  0.000   0.000   0.000   0.000   5.472   0.000   0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
114.774 -61.320  -0.000   0.246  -0.000   0.000  -0.078   0.000
-61.320  32.761   0.000  -0.140   0.000  -0.000   0.043  -0.000
 -0.000   0.000   2.206   0.000  -0.000  -0.341  -0.000   0.000
  0.246  -0.140   0.000   1.715   0.000  -0.000  -0.264  -0.000
 -0.000   0.000  -0.000   0.000   2.206   0.000  -0.000  -0.341
  0.000  -0.000  -0.341  -0.000   0.000   0.053   0.000  -0.000
 -0.078   0.043  -0.000  -0.264  -0.000   0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.341  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     16.7856: real time     16.9017
    FORNL :  cpu time      0.2466: real time      0.2501
    FORCOR:  cpu time      1.7723: real time      1.7820
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.848E-05 -.678E-05 0.124E+03   -.105E-12 -.615E-13 -.122E+03   0.898E-05 0.724E-05 -.185E+01
   0.321E-06 -.383E-06 -.962E-02   0.150E-12 0.938E-13 0.159E-02   0.782E-07 0.774E-06 0.147E-01
   0.288E-05 0.382E-05 -.124E+03   -.506E-13 -.327E-13 0.122E+03   -.283E-05 -.365E-05 0.186E+01
 -----------------------------------------------------------------------------------------------
   -.719E-05 -.450E-05 -.143E-01   -.554E-14 -.486E-15 0.000E+00   0.623E-05 0.437E-05 0.158E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.011779
      2.85746      1.64976      2.27568        -0.000000     -0.000000      0.006140
      0.00000      0.00000      4.55149         0.000001      0.000000      0.005639
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.002716


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.04116471 eV

  energy  without entropy=       -8.04492609  energy(sigma->0) =       -8.04241850
 
 d Force = 0.3606245E-05[ 0.258E-05, 0.463E-05]  d Energy = 0.1347675E-04-0.987E-05
 d Force = 0.5267658E-01[ 0.527E-01, 0.527E-01]  d Ewald  = 0.5267658E-01-0.381E-10


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


    POTLOK:  cpu time      1.7759: real time      1.7860


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.335E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.6130
 eigenvalue spectrum of G is  1.1857  6.0403


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


    WAVPRE:  cpu time      0.0046: real time      0.0557
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0145: real time      0.0145
    POTLOK:  cpu time      1.7756: real time      1.7862
    EDDIAG:  cpu time     26.0401: real time     26.2546
    CHARGE:  cpu time      0.0781: real time      0.0789
 writing wavefunctions
     LOOP+:  cpu time    130.4442: real time    131.8526


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


    POTLOK:  cpu time      0.5557: real time      0.5607
    SETDIJ:  cpu time      1.2097: real time      1.2151
    TRIAL :  cpu time     26.0373: real time     26.2478
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     27.8845: real time     28.1071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1366624E-03  (-0.8547899E-04)
 number of electron       9.0000000 magnetization      -0.0000120
 augmentation part       -0.0004259 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.66513249
  -Hartree energ DENC   =      -342.17563375
  -exchange      EXHF   =        19.90562605
  -V(xc)+E(xc)   XCENC  =       -50.18242589
  PAW double counting   =     61169.96765637   -61109.40210570
  entropy T*S    EENTRO =         0.00378639
  eigenvalues    EBANDS =       -32.04895721
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04102449 eV

  energy without entropy =       -8.04481089  energy(sigma->0) =       -8.04228662
  exchange ACFDT corr.  =         0.00021926  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5590
    SETDIJ:  cpu time      1.2096: real time      1.2146
    TRIAL :  cpu time     26.0552: real time     26.2624
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time     27.8994: real time     28.1172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6529879E-04  (-0.5940372E-04)
 number of electron       9.0000000 magnetization      -0.0000121
 augmentation part       -0.0004288 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.66513249
  -Hartree energ DENC   =      -342.13290339
  -exchange      EXHF   =        19.90517651
  -V(xc)+E(xc)   XCENC  =       -50.18258095
  PAW double counting   =     61167.21945772   -61106.65388826
  entropy T*S    EENTRO =         0.00378661
  eigenvalues    EBANDS =       -32.09116653
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04108979 eV

  energy without entropy =       -8.04487641  energy(sigma->0) =       -8.04235200
  exchange ACFDT corr.  =         0.00021888  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5592
    SETDIJ:  cpu time      1.2110: real time      1.2162
    TRIAL :  cpu time     25.9986: real time     26.2056
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     27.8441: real time     28.0621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4323641E-04  (-0.3617645E-04)
 number of electron       9.0000000 magnetization      -0.0000122
 augmentation part       -0.0004321 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.66513249
  -Hartree energ DENC   =      -342.08876358
  -exchange      EXHF   =        19.90468398
  -V(xc)+E(xc)   XCENC  =       -50.18275229
  PAW double counting   =     61164.31166118   -61103.74610338
  entropy T*S    EENTRO =         0.00378810
  eigenvalues    EBANDS =       -32.13467426
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04113303 eV

  energy without entropy =       -8.04492113  energy(sigma->0) =       -8.04239573
  exchange ACFDT corr.  =         0.00021903  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5589
    SETDIJ:  cpu time      1.2118: real time      1.2169
    TRIAL :  cpu time     26.0324: real time     26.2387
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     27.8789: real time     28.0956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2667216E-04  (-0.1770627E-04)
 number of electron       9.0000000 magnetization      -0.0000123
 augmentation part       -0.0004352 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.66513249
  -Hartree energ DENC   =      -342.06644657
  -exchange      EXHF   =        19.90438643
  -V(xc)+E(xc)   XCENC  =       -50.18286150
  PAW double counting   =     61162.49343445   -61101.92788653
  entropy T*S    EENTRO =         0.00379040
  eigenvalues    EBANDS =       -32.15660280
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04115970 eV

  energy without entropy =       -8.04495010  energy(sigma->0) =       -8.04242317
  exchange ACFDT corr.  =         0.00022005  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5593
    SETDIJ:  cpu time      1.2114: real time      1.2165
    TRIAL :  cpu time     26.0149: real time     26.2217
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time     27.8606: real time     28.0783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1136626E-04  (-0.6217118E-05)
 number of electron       9.0000000 magnetization      -0.0000124
 augmentation part       -0.0004375 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.66513249
  -Hartree energ DENC   =      -342.06657412
  -exchange      EXHF   =        19.90431596
  -V(xc)+E(xc)   XCENC  =       -50.18289488
  PAW double counting   =     61162.07496284   -61101.50943516
  entropy T*S    EENTRO =         0.00379270
  eigenvalues    EBANDS =       -32.15636481
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04117107 eV

  energy without entropy =       -8.04496377  energy(sigma->0) =       -8.04243530
  exchange ACFDT corr.  =         0.00022167  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5546: real time      0.5590
    SETDIJ:  cpu time      1.2119: real time      1.2170
    TRIAL :  cpu time     26.0257: real time     26.2322
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     26.0386: real time     26.2558
    CHARGE:  cpu time      0.0783: real time      0.0792
    --------------------------------------------
      LOOP:  cpu time     53.9109: real time     54.3450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4005909E-05  (-0.3476416E-05)
 number of electron       9.0000000 magnetization      -0.0000125
 augmentation part       -0.0004387 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.66513249
  -Hartree energ DENC   =      -342.07751290
  -exchange      EXHF   =        19.90448700
  -V(xc)+E(xc)   XCENC  =       -50.18287801
  PAW double counting   =     61162.88108821   -61102.31557257
  entropy T*S    EENTRO =         0.00379445
  eigenvalues    EBANDS =       -32.14550590
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04117507 eV

  energy without entropy =       -8.04496953  energy(sigma->0) =       -8.04243989
  exchange ACFDT corr.  =         0.00022335  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0391


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1396       2 -70.9858       3 -71.1306
 
 
 
 E-fermi :   2.0236     XC(G=0):  -4.3628     alpha+bet : -7.1006

 Fermi energy:         2.0236401098

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8830      1.00000
      2      -9.7198      1.00000
      3      -6.2685      1.00000
      4      -2.1537      1.00000
      5       2.5639     -0.00045
      6       4.8823     -0.00000
      7       5.2308     -0.00000
      8       9.2249      0.00000
      9       9.3912      0.00000
     10      14.8834      0.00000
     11      14.8838      0.00000
     12      15.0119      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2733      1.00000
      2      -9.1049      1.00000
      3      -5.6420      1.00000
      4      -1.5309      1.00000
      5       3.0833     -0.00000
      6       5.3806     -0.00000
      7       5.7249     -0.00000
      8       9.1714      0.00000
      9       9.7951      0.00000
     10      10.0937      0.00000
     11      11.2259      0.00000
     12      12.1551      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2733      1.00000
      2      -9.1049      1.00000
      3      -5.6420      1.00000
      4      -1.5309      1.00000
      5       3.0833     -0.00000
      6       5.3806     -0.00000
      7       5.7249     -0.00000
      8       9.1714      0.00000
      9       9.7951      0.00000
     10      10.0937      0.00000
     11      11.2259      0.00000
     12      12.1551      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2733      1.00000
      2      -9.1049      1.00000
      3      -5.6420      1.00000
      4      -1.5309      1.00000
      5       3.0833     -0.00000
      6       5.3806     -0.00000
      7       5.7249     -0.00000
      8       9.1714      0.00000
      9       9.7951      0.00000
     10      10.0937      0.00000
     11      11.2259      0.00000
     12      12.1551      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4426      1.00000
      2      -7.2575      1.00000
      3      -3.7680      1.00000
      4       0.2911      1.00000
      5       3.3006     -0.00000
      6       4.7335     -0.00000
      7       5.5901     -0.00000
      8       6.9516     -0.00000
      9       7.2791     -0.00000
     10       8.5174      0.00000
     11      10.2366      0.00000
     12      10.8903      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4426      1.00000
      2      -7.2575      1.00000
      3      -3.7680      1.00000
      4       0.2911      1.00000
      5       3.3006     -0.00000
      6       4.7335     -0.00000
      7       5.5901     -0.00000
      8       6.9516     -0.00000
      9       7.2791     -0.00000
     10       8.5174      0.00000
     11      10.2366      0.00000
     12      10.8903      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4426      1.00000
      2      -7.2575      1.00000
      3      -3.7680      1.00000
      4       0.2911      1.00000
      5       3.3006     -0.00000
      6       4.7335     -0.00000
      7       5.5901     -0.00000
      8       6.9516     -0.00000
      9       7.2791     -0.00000
     10       8.5174      0.00000
     11      10.2366      0.00000
     12      10.8903      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3826      1.00000
      2      -4.1861      1.00000
      3      -2.1692      1.00000
      4      -0.7337      1.00000
      5       0.4354      1.00000
      6       3.2691     -0.00000
      7       3.8165     -0.00000
      8       6.9516     -0.00000
      9       7.5755      0.00000
     10       9.2625      0.00000
     11       9.3472      0.00000
     12      10.9917      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3826      1.00000
      2      -4.1861      1.00000
      3      -2.1692      1.00000
      4      -0.7337      1.00000
      5       0.4354      1.00000
      6       3.2691     -0.00000
      7       3.8165     -0.00000
      8       6.9516     -0.00000
      9       7.5755      0.00000
     10       9.2625      0.00000
     11       9.3472      0.00000
     12      11.0184      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3826      1.00000
      2      -4.1861      1.00000
      3      -2.1692      1.00000
      4      -0.7337      1.00000
      5       0.4354      1.00000
      6       3.2691     -0.00000
      7       3.8165     -0.00000
      8       6.9516     -0.00000
      9       7.5755      0.00000
     10       9.2625      0.00000
     11       9.3472      0.00000
     12      11.0061      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0533      1.00000
      2      -7.8738      1.00000
      3      -4.3899      1.00000
      4      -0.2930      1.00000
      5       4.0585     -0.00000
      6       6.1087     -0.00000
      7       6.4744     -0.00000
      8       7.0066     -0.00000
      9       7.2166     -0.00000
     10       8.3348      0.00000
     11       9.0733      0.00000
     12      10.5344      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0533      1.00000
      2      -7.8738      1.00000
      3      -4.3899      1.00000
      4      -0.2930      1.00000
      5       4.0585     -0.00000
      6       6.1087     -0.00000
      7       6.4744     -0.00000
      8       7.0066     -0.00000
      9       7.2166     -0.00000
     10       8.3348      0.00000
     11       9.0733      0.00000
     12      10.5342      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0533      1.00000
      2      -7.8738      1.00000
      3      -4.3899      1.00000
      4      -0.2930      1.00000
      5       4.0585     -0.00000
      6       6.1087     -0.00000
      7       6.4744     -0.00000
      8       7.0066     -0.00000
      9       7.2166     -0.00000
     10       8.3348      0.00000
     11       9.0733      0.00000
     12      10.5346      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6095      1.00000
      2      -5.4111      1.00000
      3      -1.9501      1.00000
      4       0.8593      1.00000
      5       2.2496     -0.03406
      6       3.2321     -0.00000
      7       4.9088     -0.00000
      8       6.1767     -0.00000
      9       6.6068     -0.00000
     10       7.4245     -0.00000
     11       8.5607      0.00000
     12       8.7725      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6095      1.00000
      2      -5.4111      1.00000
      3      -1.9501      1.00000
      4       0.8593      1.00000
      5       2.2496     -0.03406
      6       3.2321     -0.00000
      7       4.9088     -0.00000
      8       6.1767     -0.00000
      9       6.6068     -0.00000
     10       7.4245     -0.00000
     11       8.5607      0.00000
     12       8.7725      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6095      1.00000
      2      -5.4111      1.00000
      3      -1.9501      1.00000
      4       0.8593      1.00000
      5       2.2496     -0.03406
      6       3.2321     -0.00000
      7       4.9088     -0.00000
      8       6.1767     -0.00000
      9       6.6068     -0.00000
     10       7.4245     -0.00000
     11       8.5607      0.00000
     12       8.7725      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6095      1.00000
      2      -5.4111      1.00000
      3      -1.9501      1.00000
      4       0.8593      1.00000
      5       2.2496     -0.03406
      6       3.2321     -0.00000
      7       4.9088     -0.00000
      8       6.1767     -0.00000
      9       6.6068     -0.00000
     10       7.4245     -0.00000
     11       8.5607      0.00000
     12       8.7725      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6095      1.00000
      2      -5.4111      1.00000
      3      -1.9501      1.00000
      4       0.8593      1.00000
      5       2.2496     -0.03406
      6       3.2321     -0.00000
      7       4.9088     -0.00000
      8       6.1767     -0.00000
      9       6.6068     -0.00000
     10       7.4245     -0.00000
     11       8.5607      0.00000
     12       8.7725      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6095      1.00000
      2      -5.4111      1.00000
      3      -1.9501      1.00000
      4       0.8593      1.00000
      5       2.2496     -0.03406
      6       3.2321     -0.00000
      7       4.9088     -0.00000
      8       6.1767     -0.00000
      9       6.6068     -0.00000
     10       7.4245     -0.00000
     11       8.5607      0.00000
     12       8.7725      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9539      1.00000
      2      -3.9270      1.00000
      3      -2.0767      1.00000
      4      -1.3708      1.00000
      5       1.5869      1.00431
      6       2.1170      0.14466
      7       4.4781     -0.00000
      8       5.6079     -0.00000
      9       5.7115     -0.00000
     10       6.7166     -0.00000
     11       9.3418      0.00000
     12       9.6510      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9539      1.00000
      2      -3.9270      1.00000
      3      -2.0767      1.00000
      4      -1.3708      1.00000
      5       1.5869      1.00431
      6       2.1170      0.14466
      7       4.4781     -0.00000
      8       5.6079     -0.00000
      9       5.7115     -0.00000
     10       6.7166     -0.00000
     11       9.3418      0.00000
     12       9.6510      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9539      1.00000
      2      -3.9270      1.00000
      3      -2.0767      1.00000
      4      -1.3708      1.00000
      5       1.5869      1.00431
      6       2.1170      0.14466
      7       4.4781     -0.00000
      8       5.6079     -0.00000
      9       5.7115     -0.00000
     10       6.7166     -0.00000
     11       9.3418      0.00000
     12       9.6510      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5511      1.00000
      2      -2.3812      1.00000
      3      -0.4258      1.00000
      4      -0.3453      1.00000
      5       1.0633      1.00000
      6       1.5583      1.00250
      7       2.7865     -0.00000
      8       4.9406     -0.00000
      9       5.5196     -0.00000
     10       5.7388     -0.00000
     11       8.3758      0.00000
     12       8.8474      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5511      1.00000
      2      -2.3812      1.00000
      3      -0.4258      1.00000
      4      -0.3453      1.00000
      5       1.0633      1.00000
      6       1.5583      1.00250
      7       2.7865     -0.00000
      8       4.9406     -0.00000
      9       5.5196     -0.00000
     10       5.7388     -0.00000
     11       8.3758      0.00000
     12       8.8474      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5511      1.00000
      2      -2.3812      1.00000
      3      -0.4258      1.00000
      4      -0.3453      1.00000
      5       1.0633      1.00000
      6       1.5583      1.00250
      7       2.7865     -0.00000
      8       4.9406     -0.00000
      9       5.5196     -0.00000
     10       5.7388     -0.00000
     11       8.3758      0.00000
     12       8.8474      0.00000
 Fermi energy:         2.0236401098

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8831      1.00000
      2      -9.7198      1.00000
      3      -6.2685      1.00000
      4      -2.1537      1.00000
      5       2.5639     -0.00045
      6       4.8823     -0.00000
      7       5.2309     -0.00000
      8       9.2249      0.00000
      9       9.3912      0.00000
     10      14.8834      0.00000
     11      14.8842      0.00000
     12      15.0119      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2733      1.00000
      2      -9.1049      1.00000
      3      -5.6420      1.00000
      4      -1.5309      1.00000
      5       3.0833     -0.00000
      6       5.3806     -0.00000
      7       5.7249     -0.00000
      8       9.1714      0.00000
      9       9.7951      0.00000
     10      10.0937      0.00000
     11      11.2259      0.00000
     12      12.1551      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2733      1.00000
      2      -9.1049      1.00000
      3      -5.6420      1.00000
      4      -1.5309      1.00000
      5       3.0833     -0.00000
      6       5.3806     -0.00000
      7       5.7249     -0.00000
      8       9.1714      0.00000
      9       9.7951      0.00000
     10      10.0937      0.00000
     11      11.2259      0.00000
     12      12.1551      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2733      1.00000
      2      -9.1049      1.00000
      3      -5.6420      1.00000
      4      -1.5309      1.00000
      5       3.0833     -0.00000
      6       5.3806     -0.00000
      7       5.7249     -0.00000
      8       9.1714      0.00000
      9       9.7951      0.00000
     10      10.0937      0.00000
     11      11.2259      0.00000
     12      12.1551      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4427      1.00000
      2      -7.2575      1.00000
      3      -3.7680      1.00000
      4       0.2911      1.00000
      5       3.3006     -0.00000
      6       4.7335     -0.00000
      7       5.5901     -0.00000
      8       6.9516     -0.00000
      9       7.2791     -0.00000
     10       8.5173      0.00000
     11      10.2366      0.00000
     12      10.8904      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4427      1.00000
      2      -7.2575      1.00000
      3      -3.7680      1.00000
      4       0.2911      1.00000
      5       3.3006     -0.00000
      6       4.7335     -0.00000
      7       5.5901     -0.00000
      8       6.9516     -0.00000
      9       7.2791     -0.00000
     10       8.5173      0.00000
     11      10.2366      0.00000
     12      10.8904      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4427      1.00000
      2      -7.2575      1.00000
      3      -3.7680      1.00000
      4       0.2911      1.00000
      5       3.3006     -0.00000
      6       4.7335     -0.00000
      7       5.5901     -0.00000
      8       6.9516     -0.00000
      9       7.2791     -0.00000
     10       8.5173      0.00000
     11      10.2366      0.00000
     12      10.8904      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3826      1.00000
      2      -4.1862      1.00000
      3      -2.1692      1.00000
      4      -0.7337      1.00000
      5       0.4354      1.00000
      6       3.2690     -0.00000
      7       3.8164     -0.00000
      8       6.9516     -0.00000
      9       7.5755      0.00000
     10       9.2625      0.00000
     11       9.3472      0.00000
     12      10.9583      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3826      1.00000
      2      -4.1862      1.00000
      3      -2.1692      1.00000
      4      -0.7337      1.00000
      5       0.4354      1.00000
      6       3.2690     -0.00000
      7       3.8164     -0.00000
      8       6.9516     -0.00000
      9       7.5755      0.00000
     10       9.2625      0.00000
     11       9.3472      0.00000
     12      10.9105      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3826      1.00000
      2      -4.1862      1.00000
      3      -2.1692      1.00000
      4      -0.7337      1.00000
      5       0.4354      1.00000
      6       3.2690     -0.00000
      7       3.8164     -0.00000
      8       6.9516     -0.00000
      9       7.5755      0.00000
     10       9.2625      0.00000
     11       9.3472      0.00000
     12      10.6329      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0534      1.00000
      2      -7.8738      1.00000
      3      -4.3900      1.00000
      4      -0.2930      1.00000
      5       4.0585     -0.00000
      6       6.1086     -0.00000
      7       6.4744     -0.00000
      8       7.0066     -0.00000
      9       7.2166     -0.00000
     10       8.3348      0.00000
     11       9.0733      0.00000
     12      10.5335      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0534      1.00000
      2      -7.8738      1.00000
      3      -4.3900      1.00000
      4      -0.2930      1.00000
      5       4.0585     -0.00000
      6       6.1086     -0.00000
      7       6.4744     -0.00000
      8       7.0066     -0.00000
      9       7.2166     -0.00000
     10       8.3348      0.00000
     11       9.0733      0.00000
     12      10.5335      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0534      1.00000
      2      -7.8738      1.00000
      3      -4.3900      1.00000
      4      -0.2930      1.00000
      5       4.0585     -0.00000
      6       6.1086     -0.00000
      7       6.4744     -0.00000
      8       7.0066     -0.00000
      9       7.2166     -0.00000
     10       8.3348      0.00000
     11       9.0733      0.00000
     12      10.5336      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6096      1.00000
      2      -5.4111      1.00000
      3      -1.9501      1.00000
      4       0.8593      1.00000
      5       2.2496     -0.03405
      6       3.2321     -0.00000
      7       4.9088     -0.00000
      8       6.1767     -0.00000
      9       6.6068     -0.00000
     10       7.4245     -0.00000
     11       8.5607      0.00000
     12       8.7725      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6096      1.00000
      2      -5.4111      1.00000
      3      -1.9501      1.00000
      4       0.8593      1.00000
      5       2.2496     -0.03405
      6       3.2321     -0.00000
      7       4.9088     -0.00000
      8       6.1767     -0.00000
      9       6.6068     -0.00000
     10       7.4245     -0.00000
     11       8.5607      0.00000
     12       8.7725      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6096      1.00000
      2      -5.4111      1.00000
      3      -1.9501      1.00000
      4       0.8593      1.00000
      5       2.2496     -0.03405
      6       3.2321     -0.00000
      7       4.9088     -0.00000
      8       6.1767     -0.00000
      9       6.6068     -0.00000
     10       7.4245     -0.00000
     11       8.5607      0.00000
     12       8.7725      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6096      1.00000
      2      -5.4111      1.00000
      3      -1.9501      1.00000
      4       0.8593      1.00000
      5       2.2496     -0.03405
      6       3.2321     -0.00000
      7       4.9088     -0.00000
      8       6.1767     -0.00000
      9       6.6068     -0.00000
     10       7.4245     -0.00000
     11       8.5607      0.00000
     12       8.7725      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6096      1.00000
      2      -5.4111      1.00000
      3      -1.9501      1.00000
      4       0.8593      1.00000
      5       2.2496     -0.03405
      6       3.2321     -0.00000
      7       4.9088     -0.00000
      8       6.1767     -0.00000
      9       6.6068     -0.00000
     10       7.4245     -0.00000
     11       8.5607      0.00000
     12       8.7725      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6096      1.00000
      2      -5.4111      1.00000
      3      -1.9501      1.00000
      4       0.8593      1.00000
      5       2.2496     -0.03405
      6       3.2321     -0.00000
      7       4.9088     -0.00000
      8       6.1767     -0.00000
      9       6.6068     -0.00000
     10       7.4245     -0.00000
     11       8.5607      0.00000
     12       8.7725      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9539      1.00000
      2      -3.9270      1.00000
      3      -2.0767      1.00000
      4      -1.3708      1.00000
      5       1.5869      1.00431
      6       2.1169      0.14476
      7       4.4781     -0.00000
      8       5.6079     -0.00000
      9       5.7115     -0.00000
     10       6.7166     -0.00000
     11       9.3418      0.00000
     12       9.6510      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9539      1.00000
      2      -3.9270      1.00000
      3      -2.0767      1.00000
      4      -1.3708      1.00000
      5       1.5869      1.00431
      6       2.1169      0.14476
      7       4.4781     -0.00000
      8       5.6079     -0.00000
      9       5.7115     -0.00000
     10       6.7166     -0.00000
     11       9.3418      0.00000
     12       9.6510      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9539      1.00000
      2      -3.9270      1.00000
      3      -2.0767      1.00000
      4      -1.3708      1.00000
      5       1.5869      1.00431
      6       2.1169      0.14476
      7       4.4781     -0.00000
      8       5.6079     -0.00000
      9       5.7115     -0.00000
     10       6.7166     -0.00000
     11       9.3418      0.00000
     12       9.6510      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5511      1.00000
      2      -2.3812      1.00000
      3      -0.4259      1.00000
      4      -0.3453      1.00000
      5       1.0633      1.00000
      6       1.5583      1.00250
      7       2.7865     -0.00000
      8       4.9406     -0.00000
      9       5.5196     -0.00000
     10       5.7388     -0.00000
     11       8.3758      0.00000
     12       8.8474      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5511      1.00000
      2      -2.3812      1.00000
      3      -0.4259      1.00000
      4      -0.3453      1.00000
      5       1.0633      1.00000
      6       1.5583      1.00250
      7       2.7865     -0.00000
      8       4.9406     -0.00000
      9       5.5196     -0.00000
     10       5.7388     -0.00000
     11       8.3758      0.00000
     12       8.8474      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5511      1.00000
      2      -2.3812      1.00000
      3      -0.4259      1.00000
      4      -0.3453      1.00000
      5       1.0633      1.00000
      6       1.5583      1.00250
      7       2.7865     -0.00000
      8       4.9406     -0.00000
      9       5.5196     -0.00000
     10       5.7388     -0.00000
     11       8.3758      0.00000
     12       8.8474      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
  8.110  13.847   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.847  23.634   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
  0.000   0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.110  13.847   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.847  23.634   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
  0.000   0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
114.717 -61.288  -0.000   0.237  -0.000   0.000  -0.076   0.000
-61.288  32.743   0.000  -0.135   0.000  -0.000   0.042  -0.000
 -0.000   0.000   2.205   0.000   0.000  -0.341  -0.000  -0.000
  0.237  -0.135   0.000   1.711   0.000  -0.000  -0.264  -0.000
 -0.000   0.000   0.000   0.000   2.205   0.000  -0.000  -0.341
  0.000  -0.000  -0.341  -0.000   0.000   0.053   0.000  -0.000
 -0.076   0.042  -0.000  -0.264  -0.000   0.000   0.041   0.000
  0.000  -0.000  -0.000  -0.000  -0.341  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     16.7972: real time     16.9127
    FORNL :  cpu time      0.2470: real time      0.2507
    FORCOR:  cpu time      1.7745: real time      1.7842
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.155E-04 -.173E-04 0.124E+03   -.105E-12 -.613E-13 -.122E+03   0.170E-04 0.186E-04 -.184E+01
   -.830E-06 0.377E-06 0.441E-01   0.153E-12 0.912E-13 -.361E-01   0.630E-06 -.804E-06 -.151E-01
   0.686E-05 -.320E-05 -.124E+03   -.538E-13 -.304E-13 0.122E+03   -.702E-05 0.368E-05 0.186E+01
 -----------------------------------------------------------------------------------------------
   -.124E-04 -.226E-04 -.178E-02   -.554E-14 -.486E-15 0.142E-13   0.106E-04 0.215E-04 0.220E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000         0.000001      0.000001      0.000362
      2.85746      1.64976      2.27819        -0.000001     -0.000001     -0.007190
      0.00000      0.00000      4.55363        -0.000000      0.000000      0.006828
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.04117507 eV

  energy  without entropy=       -8.04496953  energy(sigma->0) =       -8.04243989
 
 d Force = 0.1202920E-04[-0.341E-05, 0.275E-04]  d Energy = 0.1036653E-04 0.166E-05
 d Force = 0.2612356E+00[ 0.261E+00, 0.261E+00]  d Ewald  = 0.2612357E+00-0.833E-08


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


    POTLOK:  cpu time      1.7775: real time      1.7873


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.474E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.1375
 eigenvalue spectrum of G is  1.4456  4.8293


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


    WAVPRE:  cpu time      0.0046: real time      0.0576
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0145: real time      0.0146
    POTLOK:  cpu time      1.7745: real time      1.7844
    EDDIAG:  cpu time     26.0242: real time     26.2366
    CHARGE:  cpu time      0.0780: real time      0.0789
 writing wavefunctions
     LOOP+:  cpu time    241.9943: real time    244.0605


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


    POTLOK:  cpu time      0.5544: real time      0.5591
    SETDIJ:  cpu time      1.2108: real time      1.2160
    TRIAL :  cpu time     26.0412: real time     26.2489
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     27.8879: real time     28.1071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3914312E-05  (-0.7463541E-05)
 number of electron       9.0000000 magnetization      -0.0000134
 augmentation part       -0.0004391 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.64096239
  -Hartree energ DENC   =      -342.06754653
  -exchange      EXHF   =        19.90432492
  -V(xc)+E(xc)   XCENC  =       -50.18290563
  PAW double counting   =     61164.76065372   -61104.19512402
  entropy T*S    EENTRO =         0.00379923
  eigenvalues    EBANDS =       -32.13123502
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04117498 eV

  energy without entropy =       -8.04497421  energy(sigma->0) =       -8.04244139
  exchange ACFDT corr.  =         0.00022841  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5586
    SETDIJ:  cpu time      1.2101: real time      1.2152
    TRIAL :  cpu time     26.0284: real time     26.2349
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     26.0950: real time     26.3104
    CHARGE:  cpu time      0.0782: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time     53.9677: real time     54.4003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4904308E-05  (-0.2846891E-05)
 number of electron       9.0000000 magnetization      -0.0000135
 augmentation part       -0.0004387 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.64096239
  -Hartree energ DENC   =      -342.06626850
  -exchange      EXHF   =        19.90432113
  -V(xc)+E(xc)   XCENC  =       -50.18290449
  PAW double counting   =     61165.58787567   -61105.02233708
  entropy T*S    EENTRO =         0.00379965
  eigenvalues    EBANDS =       -32.13252523
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04117989 eV

  energy without entropy =       -8.04497954  energy(sigma->0) =       -8.04244644
  exchange ACFDT corr.  =         0.00022858  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0019


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1336       2 -70.9838       3 -71.1343
 
 
 
 E-fermi :   2.0230     XC(G=0):  -4.3628     alpha+bet : -7.1006

 Fermi energy:         2.0230065155

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8809      1.00000
      2      -9.7184      1.00000
      3      -6.2678      1.00000
      4      -2.1530      1.00000
      5       2.5637     -0.00045
      6       4.8817     -0.00000
      7       5.2301     -0.00000
      8       9.2247      0.00000
      9       9.3905      0.00000
     10      14.8855      0.00000
     11      14.8858      0.00000
     12      15.0141      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2711      1.00000
      2      -9.1035      1.00000
      3      -5.6413      1.00000
      4      -1.5303      1.00000
      5       3.0831     -0.00000
      6       5.3800     -0.00000
      7       5.7241     -0.00000
      8       9.1726      0.00000
      9       9.7948      0.00000
     10      10.0942      0.00000
     11      11.2273      0.00000
     12      12.1573      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2711      1.00000
      2      -9.1035      1.00000
      3      -5.6413      1.00000
      4      -1.5303      1.00000
      5       3.0831     -0.00000
      6       5.3800     -0.00000
      7       5.7241     -0.00000
      8       9.1726      0.00000
      9       9.7948      0.00000
     10      10.0942      0.00000
     11      11.2273      0.00000
     12      12.1573      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2711      1.00000
      2      -9.1035      1.00000
      3      -5.6413      1.00000
      4      -1.5303      1.00000
      5       3.0831     -0.00000
      6       5.3800     -0.00000
      7       5.7241     -0.00000
      8       9.1726      0.00000
      9       9.7948      0.00000
     10      10.0942      0.00000
     11      11.2273      0.00000
     12      12.1573      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4405      1.00000
      2      -7.2562      1.00000
      3      -3.7673      1.00000
      4       0.2918      1.00000
      5       3.3025     -0.00000
      6       4.7336     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2784     -0.00000
     10       8.5181      0.00000
     11      10.2387      0.00000
     12      10.8907      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4405      1.00000
      2      -7.2562      1.00000
      3      -3.7673      1.00000
      4       0.2918      1.00000
      5       3.3025     -0.00000
      6       4.7336     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2784     -0.00000
     10       8.5181      0.00000
     11      10.2387      0.00000
     12      10.8907      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4405      1.00000
      2      -7.2562      1.00000
      3      -3.7673      1.00000
      4       0.2918      1.00000
      5       3.3025     -0.00000
      6       4.7336     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2784     -0.00000
     10       8.5181      0.00000
     11      10.2387      0.00000
     12      10.8907      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3805      1.00000
      2      -4.1847      1.00000
      3      -2.1671      1.00000
      4      -0.7328      1.00000
      5       0.4366      1.00000
      6       3.2696     -0.00000
      7       3.8172     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2646      0.00000
     11       9.3470      0.00000
     12      10.9882      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3805      1.00000
      2      -4.1847      1.00000
      3      -2.1671      1.00000
      4      -0.7328      1.00000
      5       0.4366      1.00000
      6       3.2696     -0.00000
      7       3.8172     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2646      0.00000
     11       9.3470      0.00000
     12      11.0198      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3805      1.00000
      2      -4.1847      1.00000
      3      -2.1671      1.00000
      4      -0.7328      1.00000
      5       0.4366      1.00000
      6       3.2696     -0.00000
      7       3.8172     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2646      0.00000
     11       9.3470      0.00000
     12      11.0052      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0512      1.00000
      2      -7.8724      1.00000
      3      -4.3893      1.00000
      4      -0.2923      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4746     -0.00000
      8       7.0078     -0.00000
      9       7.2175     -0.00000
     10       8.3363      0.00000
     11       9.0747      0.00000
     12      10.5345      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0512      1.00000
      2      -7.8724      1.00000
      3      -4.3893      1.00000
      4      -0.2923      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4746     -0.00000
      8       7.0078     -0.00000
      9       7.2175     -0.00000
     10       8.3363      0.00000
     11       9.0747      0.00000
     12      10.5343      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0512      1.00000
      2      -7.8724      1.00000
      3      -4.3893      1.00000
      4      -0.2923      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4746     -0.00000
      8       7.0078     -0.00000
      9       7.2175     -0.00000
     10       8.3363      0.00000
     11       9.0747      0.00000
     12      10.5347      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6074      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8612      1.00000
      5       2.2503     -0.03410
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1771     -0.00000
      9       6.6072     -0.00000
     10       7.4256     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6074      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8612      1.00000
      5       2.2503     -0.03410
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1771     -0.00000
      9       6.6072     -0.00000
     10       7.4256     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6074      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8612      1.00000
      5       2.2503     -0.03410
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1771     -0.00000
      9       6.6072     -0.00000
     10       7.4256     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6074      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8612      1.00000
      5       2.2503     -0.03410
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1771     -0.00000
      9       6.6072     -0.00000
     10       7.4256     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6074      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8612      1.00000
      5       2.2503     -0.03410
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1771     -0.00000
      9       6.6072     -0.00000
     10       7.4256     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6074      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8612      1.00000
      5       2.2503     -0.03410
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1771     -0.00000
      9       6.6072     -0.00000
     10       7.4256     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9516      1.00000
      2      -3.9249      1.00000
      3      -2.0752      1.00000
      4      -1.3695      1.00000
      5       1.5875      1.00431
      6       2.1177      0.14473
      7       4.4800     -0.00000
      8       5.6085     -0.00000
      9       5.7122     -0.00000
     10       6.7179     -0.00000
     11       9.3418      0.00000
     12       9.6517      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9516      1.00000
      2      -3.9249      1.00000
      3      -2.0752      1.00000
      4      -1.3695      1.00000
      5       1.5875      1.00431
      6       2.1177      0.14473
      7       4.4800     -0.00000
      8       5.6085     -0.00000
      9       5.7122     -0.00000
     10       6.7179     -0.00000
     11       9.3418      0.00000
     12       9.6517      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9516      1.00000
      2      -3.9249      1.00000
      3      -2.0752      1.00000
      4      -1.3695      1.00000
      5       1.5875      1.00431
      6       2.1177      0.14473
      7       4.4800     -0.00000
      8       5.6085     -0.00000
      9       5.7122     -0.00000
     10       6.7179     -0.00000
     11       9.3418      0.00000
     12       9.6517      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5489      1.00000
      2      -2.3798      1.00000
      3      -0.4238      1.00000
      4      -0.3431      1.00000
      5       1.0642      1.00000
      6       1.5597      1.00251
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5204     -0.00000
     10       5.7395     -0.00000
     11       8.3763      0.00000
     12       8.8480      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5489      1.00000
      2      -2.3798      1.00000
      3      -0.4238      1.00000
      4      -0.3431      1.00000
      5       1.0642      1.00000
      6       1.5597      1.00251
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5204     -0.00000
     10       5.7395     -0.00000
     11       8.3763      0.00000
     12       8.8480      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5489      1.00000
      2      -2.3798      1.00000
      3      -0.4238      1.00000
      4      -0.3431      1.00000
      5       1.0642      1.00000
      6       1.5597      1.00251
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5204     -0.00000
     10       5.7395     -0.00000
     11       8.3763      0.00000
     12       8.8480      0.00000
 Fermi energy:         2.0230065155

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8809      1.00000
      2      -9.7185      1.00000
      3      -6.2679      1.00000
      4      -2.1530      1.00000
      5       2.5637     -0.00045
      6       4.8817     -0.00000
      7       5.2301     -0.00000
      8       9.2247      0.00000
      9       9.3905      0.00000
     10      14.8855      0.00000
     11      14.8863      0.00000
     12      15.0140      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2711      1.00000
      2      -9.1035      1.00000
      3      -5.6414      1.00000
      4      -1.5303      1.00000
      5       3.0831     -0.00000
      6       5.3800     -0.00000
      7       5.7241     -0.00000
      8       9.1726      0.00000
      9       9.7948      0.00000
     10      10.0942      0.00000
     11      11.2273      0.00000
     12      12.1573      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2711      1.00000
      2      -9.1035      1.00000
      3      -5.6414      1.00000
      4      -1.5303      1.00000
      5       3.0831     -0.00000
      6       5.3800     -0.00000
      7       5.7241     -0.00000
      8       9.1726      0.00000
      9       9.7948      0.00000
     10      10.0942      0.00000
     11      11.2273      0.00000
     12      12.1573      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2711      1.00000
      2      -9.1035      1.00000
      3      -5.6414      1.00000
      4      -1.5303      1.00000
      5       3.0831     -0.00000
      6       5.3800     -0.00000
      7       5.7241     -0.00000
      8       9.1726      0.00000
      9       9.7948      0.00000
     10      10.0942      0.00000
     11      11.2273      0.00000
     12      12.1573      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4405      1.00000
      2      -7.2562      1.00000
      3      -3.7674      1.00000
      4       0.2917      1.00000
      5       3.3025     -0.00000
      6       4.7336     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2784     -0.00000
     10       8.5180      0.00000
     11      10.2387      0.00000
     12      10.8908      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4405      1.00000
      2      -7.2562      1.00000
      3      -3.7674      1.00000
      4       0.2917      1.00000
      5       3.3025     -0.00000
      6       4.7336     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2784     -0.00000
     10       8.5180      0.00000
     11      10.2387      0.00000
     12      10.8908      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4405      1.00000
      2      -7.2562      1.00000
      3      -3.7674      1.00000
      4       0.2917      1.00000
      5       3.3025     -0.00000
      6       4.7336     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2784     -0.00000
     10       8.5180      0.00000
     11      10.2387      0.00000
     12      10.8908      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3805      1.00000
      2      -4.1848      1.00000
      3      -2.1671      1.00000
      4      -0.7328      1.00000
      5       0.4366      1.00000
      6       3.2695     -0.00000
      7       3.8172     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2646      0.00000
     11       9.3470      0.00000
     12      10.9493      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3805      1.00000
      2      -4.1848      1.00000
      3      -2.1671      1.00000
      4      -0.7328      1.00000
      5       0.4366      1.00000
      6       3.2695     -0.00000
      7       3.8172     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2646      0.00000
     11       9.3469      0.00000
     12      10.8944      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3805      1.00000
      2      -4.1848      1.00000
      3      -2.1671      1.00000
      4      -0.7328      1.00000
      5       0.4366      1.00000
      6       3.2695     -0.00000
      7       3.8172     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2646      0.00000
     11       9.3469      0.00000
     12      10.5935      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0512      1.00000
      2      -7.8724      1.00000
      3      -4.3893      1.00000
      4      -0.2923      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4746     -0.00000
      8       7.0078     -0.00000
      9       7.2175     -0.00000
     10       8.3363      0.00000
     11       9.0747      0.00000
     12      10.5337      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0512      1.00000
      2      -7.8724      1.00000
      3      -4.3893      1.00000
      4      -0.2923      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4746     -0.00000
      8       7.0078     -0.00000
      9       7.2175     -0.00000
     10       8.3363      0.00000
     11       9.0747      0.00000
     12      10.5337      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0512      1.00000
      2      -7.8724      1.00000
      3      -4.3893      1.00000
      4      -0.2923      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4746     -0.00000
      8       7.0078     -0.00000
      9       7.2175     -0.00000
     10       8.3363      0.00000
     11       9.0747      0.00000
     12      10.5337      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6074      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8612      1.00000
      5       2.2503     -0.03410
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1771     -0.00000
      9       6.6072     -0.00000
     10       7.4256     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6074      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8612      1.00000
      5       2.2503     -0.03410
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1771     -0.00000
      9       6.6072     -0.00000
     10       7.4256     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6074      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8612      1.00000
      5       2.2503     -0.03410
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1771     -0.00000
      9       6.6072     -0.00000
     10       7.4256     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6074      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8612      1.00000
      5       2.2503     -0.03410
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1771     -0.00000
      9       6.6072     -0.00000
     10       7.4256     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6074      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8612      1.00000
      5       2.2503     -0.03410
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1771     -0.00000
      9       6.6072     -0.00000
     10       7.4256     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6074      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8612      1.00000
      5       2.2503     -0.03410
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1771     -0.00000
      9       6.6072     -0.00000
     10       7.4256     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9516      1.00000
      2      -3.9249      1.00000
      3      -2.0752      1.00000
      4      -1.3695      1.00000
      5       1.5875      1.00431
      6       2.1177      0.14484
      7       4.4800     -0.00000
      8       5.6085     -0.00000
      9       5.7122     -0.00000
     10       6.7179     -0.00000
     11       9.3418      0.00000
     12       9.6517      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9516      1.00000
      2      -3.9249      1.00000
      3      -2.0752      1.00000
      4      -1.3695      1.00000
      5       1.5875      1.00431
      6       2.1177      0.14484
      7       4.4800     -0.00000
      8       5.6085     -0.00000
      9       5.7122     -0.00000
     10       6.7179     -0.00000
     11       9.3418      0.00000
     12       9.6517      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9516      1.00000
      2      -3.9249      1.00000
      3      -2.0752      1.00000
      4      -1.3695      1.00000
      5       1.5875      1.00431
      6       2.1177      0.14484
      7       4.4800     -0.00000
      8       5.6085     -0.00000
      9       5.7122     -0.00000
     10       6.7179     -0.00000
     11       9.3418      0.00000
     12       9.6517      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5489      1.00000
      2      -2.3798      1.00000
      3      -0.4238      1.00000
      4      -0.3431      1.00000
      5       1.0642      1.00000
      6       1.5597      1.00251
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5204     -0.00000
     10       5.7395     -0.00000
     11       8.3763      0.00000
     12       8.8480      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5489      1.00000
      2      -2.3798      1.00000
      3      -0.4238      1.00000
      4      -0.3431      1.00000
      5       1.0642      1.00000
      6       1.5597      1.00251
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5204     -0.00000
     10       5.7395     -0.00000
     11       8.3763      0.00000
     12       8.8480      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5489      1.00000
      2      -2.3798      1.00000
      3      -0.4238      1.00000
      4      -0.3431      1.00000
      5       1.0642      1.00000
      6       1.5597      1.00251
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5204     -0.00000
     10       5.7395     -0.00000
     11       8.3763      0.00000
     12       8.8480      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
  8.110  13.846   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.846  23.633   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
  0.000   0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.110  13.846   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.846  23.633   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
  0.000   0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
114.730 -61.295  -0.000   0.239  -0.000   0.000  -0.076   0.000
-61.295  32.747   0.000  -0.136   0.000  -0.000   0.042  -0.000
 -0.000   0.000   2.206   0.000   0.000  -0.341  -0.000   0.000
  0.239  -0.136   0.000   1.711   0.000  -0.000  -0.264  -0.000
 -0.000   0.000   0.000   0.000   2.206  -0.000  -0.000  -0.341
  0.000  -0.000  -0.341  -0.000  -0.000   0.053   0.000  -0.000
 -0.076   0.042  -0.000  -0.264  -0.000   0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.341  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     16.8191: real time     16.9349
    FORNL :  cpu time      0.2449: real time      0.2485
    FORCOR:  cpu time      1.7659: real time      1.7758
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.381E-05 -.288E-05 0.124E+03   -.109E-12 -.629E-13 -.122E+03   0.445E-05 0.318E-05 -.185E+01
   -.106E-05 -.314E-05 0.300E-01   0.162E-12 0.951E-13 -.227E-01   0.576E-06 0.409E-05 0.251E-02
   0.378E-06 -.258E-05 -.124E+03   -.581E-13 -.327E-13 0.122E+03   0.397E-08 0.278E-05 0.185E+01
 -----------------------------------------------------------------------------------------------
   -.692E-05 -.105E-04 0.766E-02   -.554E-14 -.486E-15 0.000E+00   0.503E-05 0.101E-04 0.478E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000         0.000000     -0.000000     -0.003984
      2.85746      1.64976      2.27778        -0.000001      0.000000      0.005446
      0.00000      0.00000      4.55383         0.000001      0.000000     -0.001462
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000      0.012383


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.04117989 eV

  energy  without entropy=       -8.04497954  energy(sigma->0) =       -8.04244644
 
 d Force = 0.8892640E-06[-0.253E-05, 0.430E-05]  d Energy = 0.4812711E-05-0.392E-05
 d Force = 0.2417010E-01[ 0.242E-01, 0.242E-01]  d Ewald  = 0.2417010E-01-0.816E-10


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


    POTLOK:  cpu time      1.7752: real time      1.7850


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.153E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6200
 eigenvalue spectrum of G is  0.6200


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


    WAVPRE:  cpu time      0.9255: real time      0.9866
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0145: real time      0.0145
    POTLOK:  cpu time      1.7732: real time      1.7834
    EDDIAG:  cpu time     26.0063: real time     26.2167
    CHARGE:  cpu time      0.0785: real time      0.0794
 writing wavefunctions
     LOOP+:  cpu time    131.4825: real time    132.6950


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


    POTLOK:  cpu time      0.5557: real time      0.5604
    SETDIJ:  cpu time      1.2082: real time      1.2164
    TRIAL :  cpu time     26.0722: real time     26.2797
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time     27.9181: real time     28.1400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5090466E-04  (-0.1103751E-03)
 number of electron       9.0000000 magnetization      -0.0000144
 augmentation part       -0.0004387 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.64084229
  -Hartree energ DENC   =      -342.07148225
  -exchange      EXHF   =        19.90435111
  -V(xc)+E(xc)   XCENC  =       -50.18289307
  PAW double counting   =     61167.32020481   -61106.75465932
  entropy T*S    EENTRO =         0.00380328
  eigenvalues    EBANDS =       -32.12718741
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04112408 eV

  energy without entropy =       -8.04492736  energy(sigma->0) =       -8.04239184
  exchange ACFDT corr.  =         0.00023153  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5590
    SETDIJ:  cpu time      1.2092: real time      1.2144
    TRIAL :  cpu time     26.0882: real time     26.2939
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     27.9320: real time     28.1484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5722805E-04  (-0.2982880E-05)
 number of electron       9.0000000 magnetization      -0.0000145
 augmentation part       -0.0004382 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.64084229
  -Hartree energ DENC   =      -342.06862201
  -exchange      EXHF   =        19.90433212
  -V(xc)+E(xc)   XCENC  =       -50.18289852
  PAW double counting   =     61168.05499489   -61107.48943208
  entropy T*S    EENTRO =         0.00380303
  eigenvalues    EBANDS =       -32.13009749
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04118130 eV

  energy without entropy =       -8.04498434  energy(sigma->0) =       -8.04244898
  exchange ACFDT corr.  =         0.00023135  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5592
    SETDIJ:  cpu time      1.2095: real time      1.2146
    TRIAL :  cpu time     26.0928: real time     26.3009
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0785: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     27.9368: real time     28.1558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1320706E-04  (-0.1238612E-04)
 number of electron       9.0000000 magnetization      -0.0000147
 augmentation part       -0.0004377 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.64084229
  -Hartree energ DENC   =      -342.06585564
  -exchange      EXHF   =        19.90431451
  -V(xc)+E(xc)   XCENC  =       -50.18290447
  PAW double counting   =     61169.17282408   -61108.60726397
  entropy T*S    EENTRO =         0.00380291
  eigenvalues    EBANDS =       -32.13282416
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04116810 eV

  energy without entropy =       -8.04497101  energy(sigma->0) =       -8.04243573
  exchange ACFDT corr.  =         0.00023115  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5590
    SETDIJ:  cpu time      1.2112: real time      1.2164
    TRIAL :  cpu time     26.0889: real time     26.2957
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time     27.9345: real time     28.1520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9812444E-05  (-0.1332809E-04)
 number of electron       9.0000000 magnetization      -0.0000148
 augmentation part       -0.0004372 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.64084229
  -Hartree energ DENC   =      -342.06453391
  -exchange      EXHF   =        19.90430729
  -V(xc)+E(xc)   XCENC  =       -50.18290726
  PAW double counting   =     61170.40182666   -61109.83626829
  entropy T*S    EENTRO =         0.00380293
  eigenvalues    EBANDS =       -32.13414382
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04117791 eV

  energy without entropy =       -8.04498084  energy(sigma->0) =       -8.04244555
  exchange ACFDT corr.  =         0.00023106  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5541: real time      0.5588
    SETDIJ:  cpu time      1.2104: real time      1.2160
    TRIAL :  cpu time     26.0838: real time     26.2928
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     26.1195: real time     26.3353
    CHARGE:  cpu time      0.0781: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time     54.0478: real time     54.4837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4637033E-05  ( 0.9857283E-06)
 number of electron       9.0000000 magnetization      -0.0000150
 augmentation part       -0.0004367 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.64084229
  -Hartree energ DENC   =      -342.06461204
  -exchange      EXHF   =        19.90431516
  -V(xc)+E(xc)   XCENC  =       -50.18290688
  PAW double counting   =     61171.64575082   -61111.08019101
  entropy T*S    EENTRO =         0.00380302
  eigenvalues    EBANDS =       -32.13407420
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04118255 eV

  energy without entropy =       -8.04498557  energy(sigma->0) =       -8.04245022
  exchange ACFDT corr.  =         0.00023106  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8982


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1305       2 -70.9842       3 -71.1376
 
 
 
 E-fermi :   2.0230     XC(G=0):  -4.3628     alpha+bet : -7.1006

 Fermi energy:         2.0230207099

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8812      1.00000
      2      -9.7186      1.00000
      3      -6.2679      1.00000
      4      -2.1531      1.00000
      5       2.5637     -0.00045
      6       4.8817     -0.00000
      7       5.2301     -0.00000
      8       9.2247      0.00000
      9       9.3905      0.00000
     10      14.8851      0.00000
     11      14.8855      0.00000
     12      15.0137      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2714      1.00000
      2      -9.1036      1.00000
      3      -5.6414      1.00000
      4      -1.5304      1.00000
      5       3.0831     -0.00000
      6       5.3801     -0.00000
      7       5.7241     -0.00000
      8       9.1725      0.00000
      9       9.7948      0.00000
     10      10.0941      0.00000
     11      11.2272      0.00000
     12      12.1569      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2714      1.00000
      2      -9.1036      1.00000
      3      -5.6414      1.00000
      4      -1.5304      1.00000
      5       3.0831     -0.00000
      6       5.3801     -0.00000
      7       5.7241     -0.00000
      8       9.1725      0.00000
      9       9.7948      0.00000
     10      10.0941      0.00000
     11      11.2272      0.00000
     12      12.1569      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2714      1.00000
      2      -9.1036      1.00000
      3      -5.6414      1.00000
      4      -1.5304      1.00000
      5       3.0831     -0.00000
      6       5.3801     -0.00000
      7       5.7241     -0.00000
      8       9.1725      0.00000
      9       9.7948      0.00000
     10      10.0941      0.00000
     11      11.2272      0.00000
     12      12.1569      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4408      1.00000
      2      -7.2563      1.00000
      3      -3.7674      1.00000
      4       0.2917      1.00000
      5       3.3023     -0.00000
      6       4.7336     -0.00000
      7       5.5913     -0.00000
      8       6.9511     -0.00000
      9       7.2784     -0.00000
     10       8.5180      0.00000
     11      10.2384      0.00000
     12      10.8906      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4408      1.00000
      2      -7.2563      1.00000
      3      -3.7674      1.00000
      4       0.2917      1.00000
      5       3.3023     -0.00000
      6       4.7336     -0.00000
      7       5.5913     -0.00000
      8       6.9511     -0.00000
      9       7.2784     -0.00000
     10       8.5180      0.00000
     11      10.2384      0.00000
     12      10.8906      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4408      1.00000
      2      -7.2563      1.00000
      3      -3.7674      1.00000
      4       0.2917      1.00000
      5       3.3023     -0.00000
      6       4.7336     -0.00000
      7       5.5913     -0.00000
      8       6.9511     -0.00000
      9       7.2784     -0.00000
     10       8.5180      0.00000
     11      10.2384      0.00000
     12      10.8906      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3808      1.00000
      2      -4.1849      1.00000
      3      -2.1673      1.00000
      4      -0.7329      1.00000
      5       0.4365      1.00000
      6       3.2695     -0.00000
      7       3.8171     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2643      0.00000
     11       9.3469      0.00000
     12      10.9696      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3808      1.00000
      2      -4.1849      1.00000
      3      -2.1673      1.00000
      4      -0.7329      1.00000
      5       0.4365      1.00000
      6       3.2695     -0.00000
      7       3.8171     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2643      0.00000
     11       9.3469      0.00000
     12      11.0195      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3808      1.00000
      2      -4.1849      1.00000
      3      -2.1673      1.00000
      4      -0.7329      1.00000
      5       0.4365      1.00000
      6       3.2695     -0.00000
      7       3.8171     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2643      0.00000
     11       9.3469      0.00000
     12      10.9962      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0515      1.00000
      2      -7.8725      1.00000
      3      -4.3894      1.00000
      4      -0.2924      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4745     -0.00000
      8       7.0076     -0.00000
      9       7.2174     -0.00000
     10       8.3362      0.00000
     11       9.0746      0.00000
     12      10.5343      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0515      1.00000
      2      -7.8725      1.00000
      3      -4.3894      1.00000
      4      -0.2924      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4745     -0.00000
      8       7.0076     -0.00000
      9       7.2174     -0.00000
     10       8.3362      0.00000
     11       9.0746      0.00000
     12      10.5342      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0515      1.00000
      2      -7.8725      1.00000
      3      -4.3894      1.00000
      4      -0.2924      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4745     -0.00000
      8       7.0076     -0.00000
      9       7.2174     -0.00000
     10       8.3362      0.00000
     11       9.0746      0.00000
     12      10.5345      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6077      1.00000
      2      -5.4098      1.00000
      3      -1.9495      1.00000
      4       0.8610      1.00000
      5       2.2503     -0.03411
      6       3.2334     -0.00000
      7       4.9104     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4255     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6077      1.00000
      2      -5.4098      1.00000
      3      -1.9495      1.00000
      4       0.8610      1.00000
      5       2.2503     -0.03411
      6       3.2334     -0.00000
      7       4.9104     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4255     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6077      1.00000
      2      -5.4098      1.00000
      3      -1.9495      1.00000
      4       0.8610      1.00000
      5       2.2503     -0.03411
      6       3.2334     -0.00000
      7       4.9104     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4255     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6077      1.00000
      2      -5.4098      1.00000
      3      -1.9495      1.00000
      4       0.8610      1.00000
      5       2.2503     -0.03411
      6       3.2334     -0.00000
      7       4.9104     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4255     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6077      1.00000
      2      -5.4098      1.00000
      3      -1.9495      1.00000
      4       0.8610      1.00000
      5       2.2503     -0.03411
      6       3.2334     -0.00000
      7       4.9104     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4255     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6077      1.00000
      2      -5.4098      1.00000
      3      -1.9495      1.00000
      4       0.8610      1.00000
      5       2.2503     -0.03411
      6       3.2334     -0.00000
      7       4.9104     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4255     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9519      1.00000
      2      -3.9251      1.00000
      3      -2.0753      1.00000
      4      -1.3696      1.00000
      5       1.5874      1.00432
      6       2.1176      0.14473
      7       4.4797     -0.00000
      8       5.6084     -0.00000
      9       5.7121     -0.00000
     10       6.7178     -0.00000
     11       9.3418      0.00000
     12       9.6516      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9519      1.00000
      2      -3.9251      1.00000
      3      -2.0753      1.00000
      4      -1.3696      1.00000
      5       1.5874      1.00432
      6       2.1176      0.14473
      7       4.4797     -0.00000
      8       5.6084     -0.00000
      9       5.7121     -0.00000
     10       6.7178     -0.00000
     11       9.3417      0.00000
     12       9.6516      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9519      1.00000
      2      -3.9251      1.00000
      3      -2.0753      1.00000
      4      -1.3696      1.00000
      5       1.5874      1.00432
      6       2.1176      0.14473
      7       4.4797     -0.00000
      8       5.6084     -0.00000
      9       5.7121     -0.00000
     10       6.7178     -0.00000
     11       9.3418      0.00000
     12       9.6516      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5492      1.00000
      2      -2.3799      1.00000
      3      -0.4241      1.00000
      4      -0.3434      1.00000
      5       1.0642      1.00000
      6       1.5596      1.00253
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5203     -0.00000
     10       5.7394     -0.00000
     11       8.3762      0.00000
     12       8.8480      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5492      1.00000
      2      -2.3799      1.00000
      3      -0.4241      1.00000
      4      -0.3434      1.00000
      5       1.0642      1.00000
      6       1.5596      1.00253
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5203     -0.00000
     10       5.7394     -0.00000
     11       8.3762      0.00000
     12       8.8480      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5492      1.00000
      2      -2.3799      1.00000
      3      -0.4241      1.00000
      4      -0.3434      1.00000
      5       1.0642      1.00000
      6       1.5596      1.00253
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5203     -0.00000
     10       5.7394     -0.00000
     11       8.3762      0.00000
     12       8.8480      0.00000
 Fermi energy:         2.0230207099

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8812      1.00000
      2      -9.7186      1.00000
      3      -6.2680      1.00000
      4      -2.1531      1.00000
      5       2.5637     -0.00045
      6       4.8817     -0.00000
      7       5.2301     -0.00000
      8       9.2247      0.00000
      9       9.3905      0.00000
     10      14.8851      0.00000
     11      14.8858      0.00000
     12      15.0137      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2714      1.00000
      2      -9.1036      1.00000
      3      -5.6415      1.00000
      4      -1.5304      1.00000
      5       3.0831     -0.00000
      6       5.3801     -0.00000
      7       5.7241     -0.00000
      8       9.1725      0.00000
      9       9.7948      0.00000
     10      10.0941      0.00000
     11      11.2271      0.00000
     12      12.1569      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2714      1.00000
      2      -9.1036      1.00000
      3      -5.6415      1.00000
      4      -1.5304      1.00000
      5       3.0831     -0.00000
      6       5.3801     -0.00000
      7       5.7241     -0.00000
      8       9.1725      0.00000
      9       9.7948      0.00000
     10      10.0941      0.00000
     11      11.2271      0.00000
     12      12.1569      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2714      1.00000
      2      -9.1036      1.00000
      3      -5.6415      1.00000
      4      -1.5304      1.00000
      5       3.0831     -0.00000
      6       5.3801     -0.00000
      7       5.7241     -0.00000
      8       9.1725      0.00000
      9       9.7948      0.00000
     10      10.0941      0.00000
     11      11.2271      0.00000
     12      12.1569      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4408      1.00000
      2      -7.2563      1.00000
      3      -3.7675      1.00000
      4       0.2917      1.00000
      5       3.3023     -0.00000
      6       4.7336     -0.00000
      7       5.5912     -0.00000
      8       6.9511     -0.00000
      9       7.2784     -0.00000
     10       8.5179      0.00000
     11      10.2384      0.00000
     12      10.8906      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4408      1.00000
      2      -7.2563      1.00000
      3      -3.7675      1.00000
      4       0.2917      1.00000
      5       3.3023     -0.00000
      6       4.7336     -0.00000
      7       5.5912     -0.00000
      8       6.9511     -0.00000
      9       7.2784     -0.00000
     10       8.5179      0.00000
     11      10.2384      0.00000
     12      10.8906      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4408      1.00000
      2      -7.2563      1.00000
      3      -3.7675      1.00000
      4       0.2917      1.00000
      5       3.3023     -0.00000
      6       4.7336     -0.00000
      7       5.5912     -0.00000
      8       6.9511     -0.00000
      9       7.2784     -0.00000
     10       8.5179      0.00000
     11      10.2384      0.00000
     12      10.8906      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3808      1.00000
      2      -4.1849      1.00000
      3      -2.1673      1.00000
      4      -0.7329      1.00000
      5       0.4365      1.00000
      6       3.2695     -0.00000
      7       3.8171     -0.00000
      8       6.9518     -0.00000
      9       7.5757      0.00000
     10       9.2643      0.00000
     11       9.3469      0.00000
     12      10.9108      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3808      1.00000
      2      -4.1849      1.00000
      3      -2.1673      1.00000
      4      -0.7329      1.00000
      5       0.4365      1.00000
      6       3.2695     -0.00000
      7       3.8171     -0.00000
      8       6.9518     -0.00000
      9       7.5757      0.00000
     10       9.2643      0.00000
     11       9.3469      0.00000
     12      10.8325      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3808      1.00000
      2      -4.1849      1.00000
      3      -2.1673      1.00000
      4      -0.7329      1.00000
      5       0.4365      1.00000
      6       3.2695     -0.00000
      7       3.8171     -0.00000
      8       6.9518     -0.00000
      9       7.5757      0.00000
     10       9.2643      0.00000
     11       9.3469      0.00000
     12      10.4729      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0515      1.00000
      2      -7.8725      1.00000
      3      -4.3894      1.00000
      4      -0.2924      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4745     -0.00000
      8       7.0076     -0.00000
      9       7.2174     -0.00000
     10       8.3362      0.00000
     11       9.0746      0.00000
     12      10.5336      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0515      1.00000
      2      -7.8725      1.00000
      3      -4.3894      1.00000
      4      -0.2924      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4745     -0.00000
      8       7.0076     -0.00000
      9       7.2174     -0.00000
     10       8.3362      0.00000
     11       9.0746      0.00000
     12      10.5336      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0515      1.00000
      2      -7.8725      1.00000
      3      -4.3894      1.00000
      4      -0.2924      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4745     -0.00000
      8       7.0076     -0.00000
      9       7.2174     -0.00000
     10       8.3362      0.00000
     11       9.0746      0.00000
     12      10.5336      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6077      1.00000
      2      -5.4098      1.00000
      3      -1.9495      1.00000
      4       0.8610      1.00000
      5       2.2502     -0.03411
      6       3.2334     -0.00000
      7       4.9104     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4255     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6077      1.00000
      2      -5.4098      1.00000
      3      -1.9495      1.00000
      4       0.8610      1.00000
      5       2.2502     -0.03411
      6       3.2334     -0.00000
      7       4.9104     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4255     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6077      1.00000
      2      -5.4098      1.00000
      3      -1.9495      1.00000
      4       0.8610      1.00000
      5       2.2502     -0.03411
      6       3.2334     -0.00000
      7       4.9104     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4255     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6077      1.00000
      2      -5.4098      1.00000
      3      -1.9495      1.00000
      4       0.8610      1.00000
      5       2.2502     -0.03411
      6       3.2334     -0.00000
      7       4.9104     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4255     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6077      1.00000
      2      -5.4098      1.00000
      3      -1.9495      1.00000
      4       0.8610      1.00000
      5       2.2502     -0.03411
      6       3.2334     -0.00000
      7       4.9104     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4255     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6077      1.00000
      2      -5.4098      1.00000
      3      -1.9495      1.00000
      4       0.8610      1.00000
      5       2.2502     -0.03411
      6       3.2334     -0.00000
      7       4.9104     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4255     -0.00000
     11       8.5602      0.00000
     12       8.7719      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9519      1.00000
      2      -3.9251      1.00000
      3      -2.0754      1.00000
      4      -1.3696      1.00000
      5       1.5874      1.00432
      6       2.1176      0.14485
      7       4.4797     -0.00000
      8       5.6084     -0.00000
      9       5.7121     -0.00000
     10       6.7178     -0.00000
     11       9.3418      0.00000
     12       9.6516      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9519      1.00000
      2      -3.9251      1.00000
      3      -2.0754      1.00000
      4      -1.3696      1.00000
      5       1.5874      1.00432
      6       2.1176      0.14485
      7       4.4797     -0.00000
      8       5.6084     -0.00000
      9       5.7121     -0.00000
     10       6.7178     -0.00000
     11       9.3417      0.00000
     12       9.6516      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9519      1.00000
      2      -3.9251      1.00000
      3      -2.0754      1.00000
      4      -1.3696      1.00000
      5       1.5874      1.00432
      6       2.1176      0.14485
      7       4.4797     -0.00000
      8       5.6084     -0.00000
      9       5.7121     -0.00000
     10       6.7178     -0.00000
     11       9.3418      0.00000
     12       9.6516      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5492      1.00000
      2      -2.3799      1.00000
      3      -0.4241      1.00000
      4      -0.3434      1.00000
      5       1.0642      1.00000
      6       1.5596      1.00253
      7       2.7874     -0.00000
      8       4.9409     -0.00000
      9       5.5203     -0.00000
     10       5.7393     -0.00000
     11       8.3762      0.00000
     12       8.8479      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5492      1.00000
      2      -2.3799      1.00000
      3      -0.4241      1.00000
      4      -0.3434      1.00000
      5       1.0642      1.00000
      6       1.5596      1.00253
      7       2.7874     -0.00000
      8       4.9409     -0.00000
      9       5.5203     -0.00000
     10       5.7393     -0.00000
     11       8.3762      0.00000
     12       8.8479      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5492      1.00000
      2      -2.3799      1.00000
      3      -0.4241      1.00000
      4      -0.3434      1.00000
      5       1.0641      1.00000
      6       1.5596      1.00253
      7       2.7874     -0.00000
      8       4.9409     -0.00000
      9       5.5203     -0.00000
     10       5.7393     -0.00000
     11       8.3762      0.00000
     12       8.8479      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
  8.110  13.846   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.846  23.633   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
  0.000   0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.110  13.846   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.846  23.633   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
  0.000   0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
114.734 -61.296  -0.000   0.237  -0.000   0.000  -0.076   0.000
-61.296  32.748   0.000  -0.135   0.000  -0.000   0.042  -0.000
 -0.000   0.000   2.206   0.000  -0.000  -0.341  -0.000   0.000
  0.237  -0.135   0.000   1.712   0.000  -0.000  -0.264  -0.000
 -0.000   0.000  -0.000   0.000   2.206   0.000  -0.000  -0.341
  0.000  -0.000  -0.341  -0.000   0.000   0.053   0.000  -0.000
 -0.076   0.042  -0.000  -0.264  -0.000   0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.341  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     16.8212: real time     16.9372
    FORNL :  cpu time      0.2462: real time      0.2498
    FORCOR:  cpu time      1.7756: real time      1.7853
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.385E-05 -.533E-05 0.124E+03   -.108E-12 -.622E-13 -.122E+03   0.392E-05 0.556E-05 -.184E+01
   0.528E-06 -.220E-06 0.168E-01   0.152E-12 0.948E-13 -.278E-01   -.294E-06 0.389E-06 -.115E-01
   0.283E-05 0.447E-05 -.124E+03   -.500E-13 -.330E-13 0.122E+03   -.271E-05 -.447E-05 0.185E+01
 -----------------------------------------------------------------------------------------------
   -.223E-05 -.214E-05 -.259E-01   -.554E-14 -.486E-15 0.000E+00   0.914E-06 0.147E-05 0.768E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000      0.004818
      2.85746      1.64976      2.27797        -0.000000     -0.000000     -0.013895
      0.00000      0.00000      4.55383         0.000000      0.000000      0.009077
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.025411


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.04118255 eV

  energy  without entropy=       -8.04498557  energy(sigma->0) =       -8.04245022
 
 d Force =-0.8082433E-06[-0.266E-05, 0.105E-05]  d Energy = 0.2661502E-05-0.347E-05
 d Force = 0.1201050E-03[ 0.120E-03, 0.121E-03]  d Ewald  = 0.1201050E-03-0.492E-11


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


    POTLOK:  cpu time      1.7695: real time      1.7798


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.133E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1584
 eigenvalue spectrum of G is  0.1584


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


    WAVPRE:  cpu time      0.0046: real time      0.0621
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0147: real time      0.0148
    POTLOK:  cpu time      1.7746: real time      1.7851
    EDDIAG:  cpu time     26.0128: real time     26.2247
    CHARGE:  cpu time      0.0786: real time      0.0795
 writing wavefunctions
     LOOP+:  cpu time    214.4898: real time    216.3868


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


    POTLOK:  cpu time      0.5547: real time      0.5595
    SETDIJ:  cpu time      1.2116: real time      1.2171
    TRIAL :  cpu time     26.0815: real time     26.2910
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0788: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time     27.9300: real time     28.1513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2513180E-03  (-0.4917342E-03)
 number of electron       9.0000000 magnetization      -0.0000160
 augmentation part       -0.0004368 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.63410075
  -Hartree energ DENC   =      -342.06470721
  -exchange      EXHF   =        19.90430748
  -V(xc)+E(xc)   XCENC  =       -50.18290616
  PAW double counting   =     61172.97609430   -61112.41055917
  entropy T*S    EENTRO =         0.00380415
  eigenvalues    EBANDS =       -32.12695717
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04092659 eV

  energy without entropy =       -8.04473074  energy(sigma->0) =       -8.04219464
  exchange ACFDT corr.  =         0.00023203  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5587
    SETDIJ:  cpu time      1.2098: real time      1.2149
    TRIAL :  cpu time     26.0861: real time     26.2943
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time     27.9300: real time     28.1489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2544630E-03  (-0.1139662E-04)
 number of electron       9.0000000 magnetization      -0.0000161
 augmentation part       -0.0004366 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.63410075
  -Hartree energ DENC   =      -342.06245893
  -exchange      EXHF   =        19.90428681
  -V(xc)+E(xc)   XCENC  =       -50.18291358
  PAW double counting   =     61173.20166507   -61112.63609753
  entropy T*S    EENTRO =         0.00380403
  eigenvalues    EBANDS =       -32.12946401
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04118106 eV

  energy without entropy =       -8.04498509  energy(sigma->0) =       -8.04244907
  exchange ACFDT corr.  =         0.00023196  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5543: real time      0.5589
    SETDIJ:  cpu time      1.2111: real time      1.2162
    TRIAL :  cpu time     26.1026: real time     26.3100
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time     27.9477: real time     28.1656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6070223E-04  (-0.5446901E-04)
 number of electron       9.0000000 magnetization      -0.0000162
 augmentation part       -0.0004365 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.63410075
  -Hartree energ DENC   =      -342.06020056
  -exchange      EXHF   =        19.90426396
  -V(xc)+E(xc)   XCENC  =       -50.18292316
  PAW double counting   =     61173.81979231   -61113.25425198
  entropy T*S    EENTRO =         0.00380400
  eigenvalues    EBANDS =       -32.13160192
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04112035 eV

  energy without entropy =       -8.04492435  energy(sigma->0) =       -8.04238835
  exchange ACFDT corr.  =         0.00023186  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5592
    SETDIJ:  cpu time      1.2118: real time      1.2167
    TRIAL :  cpu time     26.0955: real time     26.3027
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time     27.9424: real time     28.1602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4266848E-04  (-0.5738281E-04)
 number of electron       9.0000000 magnetization      -0.0000164
 augmentation part       -0.0004364 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.63410075
  -Hartree energ DENC   =      -342.05878878
  -exchange      EXHF   =        19.90424680
  -V(xc)+E(xc)   XCENC  =       -50.18292920
  PAW double counting   =     61174.47463325   -61113.90909480
  entropy T*S    EENTRO =         0.00380406
  eigenvalues    EBANDS =       -32.13303126
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04116302 eV

  energy without entropy =       -8.04496708  energy(sigma->0) =       -8.04243104
  exchange ACFDT corr.  =         0.00023183  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5592
    SETDIJ:  cpu time      1.2127: real time      1.2178
    TRIAL :  cpu time     26.0811: real time     26.2853
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0789: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time     27.9289: real time     28.1436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1868098E-04  ( 0.5217718E-05)
 number of electron       9.0000000 magnetization      -0.0000166
 augmentation part       -0.0004362 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.63410075
  -Hartree energ DENC   =      -342.05850578
  -exchange      EXHF   =        19.90424010
  -V(xc)+E(xc)   XCENC  =       -50.18293126
  PAW double counting   =     61175.15383980   -61114.58828149
  entropy T*S    EENTRO =         0.00380413
  eigenvalues    EBANDS =       -32.13334408
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04118170 eV

  energy without entropy =       -8.04498583  energy(sigma->0) =       -8.04244975
  exchange ACFDT corr.  =         0.00023185  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5540: real time      0.5587
    SETDIJ:  cpu time      1.2115: real time      1.2166
    TRIAL :  cpu time     26.0500: real time     26.2560
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time     27.8958: real time     28.1126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8071671E-05  (-0.1508468E-04)
 number of electron       9.0000000 magnetization      -0.0000168
 augmentation part       -0.0004360 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.63410075
  -Hartree energ DENC   =      -342.05894892
  -exchange      EXHF   =        19.90424228
  -V(xc)+E(xc)   XCENC  =       -50.18293105
  PAW double counting   =     61175.93064571   -61115.36509392
  entropy T*S    EENTRO =         0.00380418
  eigenvalues    EBANDS =       -32.13288884
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04117363 eV

  energy without entropy =       -8.04497781  energy(sigma->0) =       -8.04244169
  exchange ACFDT corr.  =         0.00023190  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5545: real time      0.5590
    SETDIJ:  cpu time      1.2119: real time      1.2171
    TRIAL :  cpu time     26.0077: real time     26.2118
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     26.1419: real time     26.3583
    CHARGE:  cpu time      0.0778: real time      0.0788
    --------------------------------------------
      LOOP:  cpu time     53.9956: real time     54.4267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9843607E-05  (-0.4341408E-05)
 number of electron       9.0000000 magnetization      -0.0000169
 augmentation part       -0.0004357 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.63410075
  -Hartree energ DENC   =      -342.05951406
  -exchange      EXHF   =        19.90425203
  -V(xc)+E(xc)   XCENC  =       -50.18292953
  PAW double counting   =     61176.64666411   -61116.08110865
  entropy T*S    EENTRO =         0.00380421
  eigenvalues    EBANDS =       -32.13234417
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04118347 eV

  energy without entropy =       -8.04498769  energy(sigma->0) =       -8.04245155
  exchange ACFDT corr.  =         0.00023194  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9002


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1402       2 -70.9838       3 -71.1279
 
 
 
 E-fermi :   2.0230     XC(G=0):  -4.3629     alpha+bet : -7.1006

 Fermi energy:         2.0229864668

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8808      1.00000
      2      -9.7184      1.00000
      3      -6.2679      1.00000
      4      -2.1530      1.00000
      5       2.5636     -0.00045
      6       4.8816     -0.00000
      7       5.2299     -0.00000
      8       9.2247      0.00000
      9       9.3904      0.00000
     10      14.8855      0.00000
     11      14.8858      0.00000
     12      15.0141      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2711      1.00000
      2      -9.1035      1.00000
      3      -5.6414      1.00000
      4      -1.5303      1.00000
      5       3.0831     -0.00000
      6       5.3800     -0.00000
      7       5.7240     -0.00000
      8       9.1727      0.00000
      9       9.7947      0.00000
     10      10.0941      0.00000
     11      11.2273      0.00000
     12      12.1573      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2711      1.00000
      2      -9.1035      1.00000
      3      -5.6414      1.00000
      4      -1.5303      1.00000
      5       3.0831     -0.00000
      6       5.3800     -0.00000
      7       5.7240     -0.00000
      8       9.1727      0.00000
      9       9.7947      0.00000
     10      10.0941      0.00000
     11      11.2273      0.00000
     12      12.1573      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2711      1.00000
      2      -9.1035      1.00000
      3      -5.6414      1.00000
      4      -1.5303      1.00000
      5       3.0831     -0.00000
      6       5.3800     -0.00000
      7       5.7240     -0.00000
      8       9.1727      0.00000
      9       9.7947      0.00000
     10      10.0941      0.00000
     11      11.2273      0.00000
     12      12.1573      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4404      1.00000
      2      -7.2561      1.00000
      3      -3.7674      1.00000
      4       0.2917      1.00000
      5       3.3026     -0.00000
      6       4.7335     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2782     -0.00000
     10       8.5180      0.00000
     11      10.2388      0.00000
     12      10.8906      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4404      1.00000
      2      -7.2561      1.00000
      3      -3.7674      1.00000
      4       0.2917      1.00000
      5       3.3026     -0.00000
      6       4.7335     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2782     -0.00000
     10       8.5180      0.00000
     11      10.2388      0.00000
     12      10.8906      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4404      1.00000
      2      -7.2561      1.00000
      3      -3.7674      1.00000
      4       0.2917      1.00000
      5       3.3026     -0.00000
      6       4.7335     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2782     -0.00000
     10       8.5180      0.00000
     11      10.2388      0.00000
     12      10.8906      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3804      1.00000
      2      -4.1847      1.00000
      3      -2.1670      1.00000
      4      -0.7329      1.00000
      5       0.4366      1.00000
      6       3.2695     -0.00000
      7       3.8172     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2647      0.00000
     11       9.3468      0.00000
     12      10.9279      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3804      1.00000
      2      -4.1847      1.00000
      3      -2.1670      1.00000
      4      -0.7329      1.00000
      5       0.4366      1.00000
      6       3.2695     -0.00000
      7       3.8172     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2647      0.00000
     11       9.3468      0.00000
     12      11.0190      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3804      1.00000
      2      -4.1847      1.00000
      3      -2.1670      1.00000
      4      -0.7329      1.00000
      5       0.4366      1.00000
      6       3.2695     -0.00000
      7       3.8172     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2647      0.00000
     11       9.3468      0.00000
     12      10.9755      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0511      1.00000
      2      -7.8724      1.00000
      3      -4.3893      1.00000
      4      -0.2923      1.00000
      5       4.0584     -0.00000
      6       6.1091     -0.00000
      7       6.4745     -0.00000
      8       7.0078     -0.00000
      9       7.2175     -0.00000
     10       8.3363      0.00000
     11       9.0747      0.00000
     12      10.5341      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0511      1.00000
      2      -7.8724      1.00000
      3      -4.3893      1.00000
      4      -0.2923      1.00000
      5       4.0584     -0.00000
      6       6.1091     -0.00000
      7       6.4745     -0.00000
      8       7.0078     -0.00000
      9       7.2175     -0.00000
     10       8.3363      0.00000
     11       9.0747      0.00000
     12      10.5340      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0511      1.00000
      2      -7.8724      1.00000
      3      -4.3893      1.00000
      4      -0.2923      1.00000
      5       4.0584     -0.00000
      6       6.1091     -0.00000
      7       6.4745     -0.00000
      8       7.0078     -0.00000
      9       7.2175     -0.00000
     10       8.3363      0.00000
     11       9.0747      0.00000
     12      10.5342      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6073      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8613      1.00000
      5       2.2503     -0.03412
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4256     -0.00000
     11       8.5601      0.00000
     12       8.7717      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6073      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8613      1.00000
      5       2.2503     -0.03412
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4256     -0.00000
     11       8.5601      0.00000
     12       8.7717      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6073      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8613      1.00000
      5       2.2503     -0.03412
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4256     -0.00000
     11       8.5601      0.00000
     12       8.7717      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6073      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8613      1.00000
      5       2.2503     -0.03412
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4256     -0.00000
     11       8.5601      0.00000
     12       8.7717      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6073      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8613      1.00000
      5       2.2503     -0.03412
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4256     -0.00000
     11       8.5601      0.00000
     12       8.7717      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6073      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8613      1.00000
      5       2.2503     -0.03412
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4256     -0.00000
     11       8.5601      0.00000
     12       8.7717      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9515      1.00000
      2      -3.9248      1.00000
      3      -2.0752      1.00000
      4      -1.3695      1.00000
      5       1.5874      1.00432
      6       2.1177      0.14473
      7       4.4800     -0.00000
      8       5.6085     -0.00000
      9       5.7122     -0.00000
     10       6.7179     -0.00000
     11       9.3417      0.00000
     12       9.6516      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9515      1.00000
      2      -3.9248      1.00000
      3      -2.0752      1.00000
      4      -1.3695      1.00000
      5       1.5874      1.00432
      6       2.1177      0.14473
      7       4.4800     -0.00000
      8       5.6085     -0.00000
      9       5.7122     -0.00000
     10       6.7179     -0.00000
     11       9.3417      0.00000
     12       9.6516      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9515      1.00000
      2      -3.9248      1.00000
      3      -2.0752      1.00000
      4      -1.3695      1.00000
      5       1.5874      1.00432
      6       2.1177      0.14473
      7       4.4800     -0.00000
      8       5.6085     -0.00000
      9       5.7122     -0.00000
     10       6.7179     -0.00000
     11       9.3417      0.00000
     12       9.6516      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5488      1.00000
      2      -2.3798      1.00000
      3      -0.4238      1.00000
      4      -0.3430      1.00000
      5       1.0642      1.00000
      6       1.5597      1.00253
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5204     -0.00000
     10       5.7394     -0.00000
     11       8.3762      0.00000
     12       8.8480      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5488      1.00000
      2      -2.3798      1.00000
      3      -0.4238      1.00000
      4      -0.3430      1.00000
      5       1.0642      1.00000
      6       1.5597      1.00253
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5204     -0.00000
     10       5.7394     -0.00000
     11       8.3762      0.00000
     12       8.8480      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5488      1.00000
      2      -2.3798      1.00000
      3      -0.4238      1.00000
      4      -0.3430      1.00000
      5       1.0642      1.00000
      6       1.5597      1.00253
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5204     -0.00000
     10       5.7394     -0.00000
     11       8.3762      0.00000
     12       8.8480      0.00000
 Fermi energy:         2.0229864668

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8808      1.00000
      2      -9.7184      1.00000
      3      -6.2679      1.00000
      4      -2.1530      1.00000
      5       2.5636     -0.00045
      6       4.8816     -0.00000
      7       5.2299     -0.00000
      8       9.2247      0.00000
      9       9.3904      0.00000
     10      14.8855      0.00000
     11      14.8863      0.00000
     12      15.0141      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2711      1.00000
      2      -9.1035      1.00000
      3      -5.6414      1.00000
      4      -1.5303      1.00000
      5       3.0831     -0.00000
      6       5.3800     -0.00000
      7       5.7240     -0.00000
      8       9.1727      0.00000
      9       9.7947      0.00000
     10      10.0941      0.00000
     11      11.2273      0.00000
     12      12.1573      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2711      1.00000
      2      -9.1035      1.00000
      3      -5.6414      1.00000
      4      -1.5303      1.00000
      5       3.0831     -0.00000
      6       5.3800     -0.00000
      7       5.7240     -0.00000
      8       9.1727      0.00000
      9       9.7947      0.00000
     10      10.0941      0.00000
     11      11.2273      0.00000
     12      12.1573      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2711      1.00000
      2      -9.1035      1.00000
      3      -5.6414      1.00000
      4      -1.5303      1.00000
      5       3.0831     -0.00000
      6       5.3800     -0.00000
      7       5.7240     -0.00000
      8       9.1727      0.00000
      9       9.7947      0.00000
     10      10.0941      0.00000
     11      11.2273      0.00000
     12      12.1573      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4404      1.00000
      2      -7.2561      1.00000
      3      -3.7674      1.00000
      4       0.2917      1.00000
      5       3.3026     -0.00000
      6       4.7335     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2782     -0.00000
     10       8.5180      0.00000
     11      10.2388      0.00000
     12      10.8906      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4404      1.00000
      2      -7.2561      1.00000
      3      -3.7674      1.00000
      4       0.2917      1.00000
      5       3.3026     -0.00000
      6       4.7335     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2782     -0.00000
     10       8.5180      0.00000
     11      10.2388      0.00000
     12      10.8906      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4404      1.00000
      2      -7.2561      1.00000
      3      -3.7674      1.00000
      4       0.2917      1.00000
      5       3.3026     -0.00000
      6       4.7335     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2782     -0.00000
     10       8.5180      0.00000
     11      10.2388      0.00000
     12      10.8906      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3804      1.00000
      2      -4.1847      1.00000
      3      -2.1670      1.00000
      4      -0.7329      1.00000
      5       0.4366      1.00000
      6       3.2695     -0.00000
      7       3.8172     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2647      0.00000
     11       9.3468      0.00000
     12      10.8305      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3804      1.00000
      2      -4.1847      1.00000
      3      -2.1670      1.00000
      4      -0.7329      1.00000
      5       0.4366      1.00000
      6       3.2695     -0.00000
      7       3.8172     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2647      0.00000
     11       9.3468      0.00000
     12      10.7145      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3804      1.00000
      2      -4.1847      1.00000
      3      -2.1670      1.00000
      4      -0.7329      1.00000
      5       0.4366      1.00000
      6       3.2695     -0.00000
      7       3.8172     -0.00000
      8       6.9519     -0.00000
      9       7.5757      0.00000
     10       9.2647      0.00000
     11       9.3468      0.00000
     12      10.3088      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0511      1.00000
      2      -7.8724      1.00000
      3      -4.3894      1.00000
      4      -0.2924      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4745     -0.00000
      8       7.0078     -0.00000
      9       7.2175     -0.00000
     10       8.3363      0.00000
     11       9.0747      0.00000
     12      10.5335      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0511      1.00000
      2      -7.8724      1.00000
      3      -4.3894      1.00000
      4      -0.2924      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4745     -0.00000
      8       7.0078     -0.00000
      9       7.2175     -0.00000
     10       8.3363      0.00000
     11       9.0747      0.00000
     12      10.5335      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0511      1.00000
      2      -7.8724      1.00000
      3      -4.3894      1.00000
      4      -0.2924      1.00000
      5       4.0584     -0.00000
      6       6.1090     -0.00000
      7       6.4745     -0.00000
      8       7.0078     -0.00000
      9       7.2175     -0.00000
     10       8.3363      0.00000
     11       9.0747      0.00000
     12      10.5335      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6073      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8613      1.00000
      5       2.2503     -0.03412
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4256     -0.00000
     11       8.5601      0.00000
     12       8.7717      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6073      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8613      1.00000
      5       2.2503     -0.03412
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4256     -0.00000
     11       8.5601      0.00000
     12       8.7717      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6073      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8613      1.00000
      5       2.2503     -0.03412
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4256     -0.00000
     11       8.5601      0.00000
     12       8.7717      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6073      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8613      1.00000
      5       2.2503     -0.03412
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4256     -0.00000
     11       8.5601      0.00000
     12       8.7717      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6073      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8613      1.00000
      5       2.2503     -0.03412
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4256     -0.00000
     11       8.5601      0.00000
     12       8.7717      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6073      1.00000
      2      -5.4097      1.00000
      3      -1.9494      1.00000
      4       0.8613      1.00000
      5       2.2503     -0.03412
      6       3.2335     -0.00000
      7       4.9107     -0.00000
      8       6.1770     -0.00000
      9       6.6071     -0.00000
     10       7.4256     -0.00000
     11       8.5601      0.00000
     12       8.7717      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9515      1.00000
      2      -3.9248      1.00000
      3      -2.0752      1.00000
      4      -1.3695      1.00000
      5       1.5874      1.00432
      6       2.1176      0.14486
      7       4.4800     -0.00000
      8       5.6085     -0.00000
      9       5.7122     -0.00000
     10       6.7179     -0.00000
     11       9.3417      0.00000
     12       9.6516      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9515      1.00000
      2      -3.9248      1.00000
      3      -2.0752      1.00000
      4      -1.3695      1.00000
      5       1.5874      1.00432
      6       2.1176      0.14487
      7       4.4800     -0.00000
      8       5.6085     -0.00000
      9       5.7122     -0.00000
     10       6.7179     -0.00000
     11       9.3417      0.00000
     12       9.6516      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9515      1.00000
      2      -3.9248      1.00000
      3      -2.0752      1.00000
      4      -1.3695      1.00000
      5       1.5874      1.00432
      6       2.1176      0.14486
      7       4.4800     -0.00000
      8       5.6085     -0.00000
      9       5.7122     -0.00000
     10       6.7179     -0.00000
     11       9.3417      0.00000
     12       9.6516      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5488      1.00000
      2      -2.3798      1.00000
      3      -0.4238      1.00000
      4      -0.3430      1.00000
      5       1.0642      1.00000
      6       1.5597      1.00253
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5204     -0.00000
     10       5.7394     -0.00000
     11       8.3762      0.00000
     12       8.8480      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5488      1.00000
      2      -2.3798      1.00000
      3      -0.4238      1.00000
      4      -0.3430      1.00000
      5       1.0642      1.00000
      6       1.5597      1.00253
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5204     -0.00000
     10       5.7394     -0.00000
     11       8.3762      0.00000
     12       8.8480      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5488      1.00000
      2      -2.3798      1.00000
      3      -0.4238      1.00000
      4      -0.3430      1.00000
      5       1.0642      1.00000
      6       1.5597      1.00253
      7       2.7875     -0.00000
      8       4.9409     -0.00000
      9       5.5204     -0.00000
     10       5.7394     -0.00000
     11       8.3762      0.00000
     12       8.8480      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
  8.110  13.847  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 13.847  23.634  -0.000  -0.005  -0.000  -0.000  -0.015  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.110  13.847  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 13.847  23.634  -0.000  -0.005  -0.000  -0.000  -0.015  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
114.737 -61.298  -0.000   0.237  -0.000   0.000  -0.076   0.000
-61.298  32.749   0.000  -0.135   0.000  -0.000   0.042  -0.000
 -0.000   0.000   2.206   0.000  -0.000  -0.341  -0.000   0.000
  0.237  -0.135   0.000   1.712   0.000  -0.000  -0.264  -0.000
 -0.000   0.000  -0.000   0.000   2.206   0.000  -0.000  -0.341
  0.000  -0.000  -0.341  -0.000   0.000   0.053   0.000  -0.000
 -0.076   0.042  -0.000  -0.264  -0.000   0.000   0.041   0.000
  0.000  -0.000   0.000  -0.000  -0.341  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     16.8553: real time     16.9709
    FORNL :  cpu time      0.2465: real time      0.2501
    FORCOR:  cpu time      1.7776: real time      1.7875
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.138E-05 -.253E-05 0.124E+03   -.110E-12 -.627E-13 -.122E+03   0.147E-05 0.256E-05 -.184E+01
   -.398E-06 -.236E-06 0.168E-01   0.160E-12 0.978E-13 -.240E-01   0.298E-06 -.663E-07 -.976E-02
   0.226E-05 0.296E-05 -.124E+03   -.555E-13 -.356E-13 0.122E+03   -.227E-05 -.325E-05 0.186E+01
 -----------------------------------------------------------------------------------------------
   -.938E-06 -.606E-06 -.221E-01   -.554E-14 -.486E-15 0.000E+00   -.511E-06 -.756E-06 0.310E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000      0.000000      0.002830
      2.85746      1.64976      2.27786        -0.000000     -0.000000     -0.010521
      0.00000      0.00000      4.55389         0.000001      0.000000      0.007690
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.018952


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.04118347 eV

  energy  without entropy=       -8.04498769  energy(sigma->0) =       -8.04245155
 
 d Force = 0.1853284E-05[ 0.162E-05, 0.208E-05]  d Energy = 0.9271971E-06 0.926E-06
 d Force = 0.6741538E-02[ 0.674E-02, 0.674E-02]  d Ewald  = 0.6741538E-02 0.273E-11


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


    POTLOK:  cpu time      1.7770: real time      1.7872


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.819E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7177
 eigenvalue spectrum of G is  0.7177


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


    WAVPRE:  cpu time      0.0046: real time      0.0736
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0143: real time      0.0144
    POTLOK:  cpu time      1.7780: real time      1.7882
    EDDIAG:  cpu time     26.0522: real time     26.2664
    CHARGE:  cpu time      0.0785: real time      0.0793
 writing wavefunctions
     LOOP+:  cpu time    270.3759: real time    272.6648


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


    POTLOK:  cpu time      0.5612: real time      0.5660
    SETDIJ:  cpu time      1.2119: real time      1.2170
    TRIAL :  cpu time     26.1272: real time     26.3375
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0793
    --------------------------------------------
      LOOP:  cpu time     27.9820: real time     28.2040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1310979E-03  (-0.2734446E-03)
 number of electron       9.0000000 magnetization      -0.0000181
 augmentation part       -0.0004367 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.59377406
  -Hartree energ DENC   =      -342.03258866
  -exchange      EXHF   =        19.90399130
  -V(xc)+E(xc)   XCENC  =       -50.18301663
  PAW double counting   =     61176.44166923   -61115.87610765
  entropy T*S    EENTRO =         0.00380769
  eigenvalues    EBANDS =       -32.11846810
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04104253 eV

  energy without entropy =       -8.04485022  energy(sigma->0) =       -8.04231176
  exchange ACFDT corr.  =         0.00023453  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5547: real time      0.5593
    SETDIJ:  cpu time      1.2111: real time      1.2163
    TRIAL :  cpu time     26.1626: real time     26.3730
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0790: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time     28.0091: real time     28.2302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1412945E-03  (-0.6610276E-05)
 number of electron       9.0000000 magnetization      -0.0000183
 augmentation part       -0.0004374 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.59377406
  -Hartree energ DENC   =      -342.02740407
  -exchange      EXHF   =        19.90393535
  -V(xc)+E(xc)   XCENC  =       -50.18303770
  PAW double counting   =     61175.87942398   -61115.31384972
  entropy T*S    EENTRO =         0.00380783
  eigenvalues    EBANDS =       -32.12372964
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04118383 eV

  energy without entropy =       -8.04499166  energy(sigma->0) =       -8.04245310
  exchange ACFDT corr.  =         0.00023456  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5540: real time      0.5588
    SETDIJ:  cpu time      1.2119: real time      1.2168
    TRIAL :  cpu time     26.1550: real time     26.3648
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0788: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time     28.0012: real time     28.2217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3310546E-04  (-0.3208589E-04)
 number of electron       9.0000000 magnetization      -0.0000184
 augmentation part       -0.0004382 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.59377406
  -Hartree energ DENC   =      -342.02204101
  -exchange      EXHF   =        19.90387329
  -V(xc)+E(xc)   XCENC  =       -50.18306017
  PAW double counting   =     61175.37621039   -61114.81066070
  entropy T*S    EENTRO =         0.00380811
  eigenvalues    EBANDS =       -32.12895063
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04115072 eV

  energy without entropy =       -8.04495883  energy(sigma->0) =       -8.04242009
  exchange ACFDT corr.  =         0.00023466  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5539: real time      0.5588
    SETDIJ:  cpu time      1.2116: real time      1.2168
    TRIAL :  cpu time     26.1260: real time     26.3353
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0795
    --------------------------------------------
      LOOP:  cpu time     27.9720: real time     28.1921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2483691E-04  (-0.3142445E-04)
 number of electron       9.0000000 magnetization      -0.0000186
 augmentation part       -0.0004388 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.59377406
  -Hartree energ DENC   =      -342.01914885
  -exchange      EXHF   =        19.90383352
  -V(xc)+E(xc)   XCENC  =       -50.18307449
  PAW double counting   =     61174.95767118   -61114.39212397
  entropy T*S    EENTRO =         0.00380847
  eigenvalues    EBANDS =       -32.13181133
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04117556 eV

  energy without entropy =       -8.04498403  energy(sigma->0) =       -8.04244505
  exchange ACFDT corr.  =         0.00023485  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5545: real time      0.5595
    SETDIJ:  cpu time      1.2099: real time      1.2150
    TRIAL :  cpu time     26.1115: real time     26.3208
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     26.1689: real time     26.3875
    CHARGE:  cpu time      0.0782: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     54.1248: real time     54.5637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9760552E-05  ( 0.2528318E-05)
 number of electron       9.0000000 magnetization      -0.0000188
 augmentation part       -0.0004392 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.59377406
  -Hartree energ DENC   =      -342.01897875
  -exchange      EXHF   =        19.90383017
  -V(xc)+E(xc)   XCENC  =       -50.18307875
  PAW double counting   =     61174.76487002   -61114.19931499
  entropy T*S    EENTRO =         0.00380882
  eigenvalues    EBANDS =       -32.13198376
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04118532 eV

  energy without entropy =       -8.04499414  energy(sigma->0) =       -8.04245492
  exchange ACFDT corr.  =         0.00023510  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0939


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1415       2 -70.9844       3 -71.1266
 
 
 
 E-fermi :   2.0230     XC(G=0):  -4.3631     alpha+bet : -7.1006

 Fermi energy:         2.0229632876

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8806      1.00000
      2      -9.7183      1.00000
      3      -6.2683      1.00000
      4      -2.1532      1.00000
      5       2.5632     -0.00045
      6       4.8816     -0.00000
      7       5.2296     -0.00000
      8       9.2245      0.00000
      9       9.3901      0.00000
     10      14.8858      0.00000
     11      14.8860      0.00000
     12      15.0143      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2708      1.00000
      2      -9.1034      1.00000
      3      -5.6418      1.00000
      4      -1.5305      1.00000
      5       3.0827     -0.00000
      6       5.3800     -0.00000
      7       5.7237     -0.00000
      8       9.1728      0.00000
      9       9.7945      0.00000
     10      10.0939      0.00000
     11      11.2274      0.00000
     12      12.1575      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2708      1.00000
      2      -9.1034      1.00000
      3      -5.6418      1.00000
      4      -1.5305      1.00000
      5       3.0827     -0.00000
      6       5.3800     -0.00000
      7       5.7237     -0.00000
      8       9.1728      0.00000
      9       9.7945      0.00000
     10      10.0939      0.00000
     11      11.2274      0.00000
     12      12.1575      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2708      1.00000
      2      -9.1034      1.00000
      3      -5.6418      1.00000
      4      -1.5305      1.00000
      5       3.0827     -0.00000
      6       5.3800     -0.00000
      7       5.7237     -0.00000
      8       9.1728      0.00000
      9       9.7945      0.00000
     10      10.0939      0.00000
     11      11.2274      0.00000
     12      12.1575      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4402      1.00000
      2      -7.2560      1.00000
      3      -3.7678      1.00000
      4       0.2915      1.00000
      5       3.3028     -0.00000
      6       4.7333     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2779     -0.00000
     10       8.5177      0.00000
     11      10.2390      0.00000
     12      10.8905      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4402      1.00000
      2      -7.2560      1.00000
      3      -3.7678      1.00000
      4       0.2915      1.00000
      5       3.3028     -0.00000
      6       4.7333     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2779     -0.00000
     10       8.5177      0.00000
     11      10.2390      0.00000
     12      10.8905      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4402      1.00000
      2      -7.2560      1.00000
      3      -3.7678      1.00000
      4       0.2915      1.00000
      5       3.3028     -0.00000
      6       4.7333     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2779     -0.00000
     10       8.5177      0.00000
     11      10.2390      0.00000
     12      10.8905      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3801      1.00000
      2      -4.1846      1.00000
      3      -2.1667      1.00000
      4      -0.7331      1.00000
      5       0.4366      1.00000
      6       3.2694     -0.00000
      7       3.8168     -0.00000
      8       6.9515     -0.00000
      9       7.5755      0.00000
     10       9.2649      0.00000
     11       9.3468      0.00000
     12      10.8798      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3801      1.00000
      2      -4.1846      1.00000
      3      -2.1667      1.00000
      4      -0.7331      1.00000
      5       0.4366      1.00000
      6       3.2694     -0.00000
      7       3.8168     -0.00000
      8       6.9515     -0.00000
      9       7.5755      0.00000
     10       9.2649      0.00000
     11       9.3468      0.00000
     12      11.0185      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3801      1.00000
      2      -4.1846      1.00000
      3      -2.1667      1.00000
      4      -0.7331      1.00000
      5       0.4366      1.00000
      6       3.2694     -0.00000
      7       3.8168     -0.00000
      8       6.9515     -0.00000
      9       7.5755      0.00000
     10       9.2649      0.00000
     11       9.3468      0.00000
     12      10.9503      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0509      1.00000
      2      -7.8722      1.00000
      3      -4.3897      1.00000
      4      -0.2925      1.00000
      5       4.0580     -0.00000
      6       6.1091     -0.00000
      7       6.4745     -0.00000
      8       7.0080     -0.00000
      9       7.2174     -0.00000
     10       8.3365      0.00000
     11       9.0746      0.00000
     12      10.5336      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0509      1.00000
      2      -7.8722      1.00000
      3      -4.3897      1.00000
      4      -0.2925      1.00000
      5       4.0580     -0.00000
      6       6.1091     -0.00000
      7       6.4745     -0.00000
      8       7.0080     -0.00000
      9       7.2174     -0.00000
     10       8.3365      0.00000
     11       9.0746      0.00000
     12      10.5336      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0509      1.00000
      2      -7.8722      1.00000
      3      -4.3897      1.00000
      4      -0.2925      1.00000
      5       4.0580     -0.00000
      6       6.1091     -0.00000
      7       6.4745     -0.00000
      8       7.0080     -0.00000
      9       7.2174     -0.00000
     10       8.3365      0.00000
     11       9.0746      0.00000
     12      10.5338      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6071      1.00000
      2      -5.4096      1.00000
      3      -1.9498      1.00000
      4       0.8615      1.00000
      5       2.2503     -0.03415
      6       3.2336     -0.00000
      7       4.9109     -0.00000
      8       6.1768     -0.00000
      9       6.6068     -0.00000
     10       7.4255     -0.00000
     11       8.5601      0.00000
     12       8.7713      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6071      1.00000
      2      -5.4096      1.00000
      3      -1.9498      1.00000
      4       0.8615      1.00000
      5       2.2503     -0.03415
      6       3.2336     -0.00000
      7       4.9109     -0.00000
      8       6.1768     -0.00000
      9       6.6068     -0.00000
     10       7.4255     -0.00000
     11       8.5601      0.00000
     12       8.7713      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6071      1.00000
      2      -5.4096      1.00000
      3      -1.9498      1.00000
      4       0.8615      1.00000
      5       2.2503     -0.03415
      6       3.2336     -0.00000
      7       4.9109     -0.00000
      8       6.1768     -0.00000
      9       6.6068     -0.00000
     10       7.4255     -0.00000
     11       8.5601      0.00000
     12       8.7713      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6071      1.00000
      2      -5.4096      1.00000
      3      -1.9498      1.00000
      4       0.8615      1.00000
      5       2.2503     -0.03415
      6       3.2336     -0.00000
      7       4.9109     -0.00000
      8       6.1768     -0.00000
      9       6.6068     -0.00000
     10       7.4255     -0.00000
     11       8.5601      0.00000
     12       8.7713      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6071      1.00000
      2      -5.4096      1.00000
      3      -1.9498      1.00000
      4       0.8615      1.00000
      5       2.2503     -0.03415
      6       3.2336     -0.00000
      7       4.9109     -0.00000
      8       6.1768     -0.00000
      9       6.6068     -0.00000
     10       7.4255     -0.00000
     11       8.5601      0.00000
     12       8.7713      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6071      1.00000
      2      -5.4096      1.00000
      3      -1.9498      1.00000
      4       0.8615      1.00000
      5       2.2503     -0.03415
      6       3.2336     -0.00000
      7       4.9109     -0.00000
      8       6.1768     -0.00000
      9       6.6068     -0.00000
     10       7.4255     -0.00000
     11       8.5601      0.00000
     12       8.7713      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9513      1.00000
      2      -3.9245      1.00000
      3      -2.0750      1.00000
      4      -1.3694      1.00000
      5       1.5871      1.00431
      6       2.1173      0.14476
      7       4.4802     -0.00000
      8       5.6083     -0.00000
      9       5.7121     -0.00000
     10       6.7180     -0.00000
     11       9.3412      0.00000
     12       9.6512      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9513      1.00000
      2      -3.9245      1.00000
      3      -2.0750      1.00000
      4      -1.3694      1.00000
      5       1.5871      1.00431
      6       2.1173      0.14476
      7       4.4802     -0.00000
      8       5.6083     -0.00000
      9       5.7121     -0.00000
     10       6.7180     -0.00000
     11       9.3412      0.00000
     12       9.6512      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9513      1.00000
      2      -3.9245      1.00000
      3      -2.0750      1.00000
      4      -1.3694      1.00000
      5       1.5871      1.00431
      6       2.1173      0.14476
      7       4.4802     -0.00000
      8       5.6083     -0.00000
      9       5.7121     -0.00000
     10       6.7180     -0.00000
     11       9.3412      0.00000
     12       9.6512      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5486      1.00000
      2      -2.3796      1.00000
      3      -0.4235      1.00000
      4      -0.3428      1.00000
      5       1.0640      1.00000
      6       1.5599      1.00256
      7       2.7875     -0.00000
      8       4.9408     -0.00000
      9       5.5200     -0.00000
     10       5.7390     -0.00000
     11       8.3758      0.00000
     12       8.8477      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5486      1.00000
      2      -2.3796      1.00000
      3      -0.4235      1.00000
      4      -0.3428      1.00000
      5       1.0640      1.00000
      6       1.5599      1.00256
      7       2.7875     -0.00000
      8       4.9408     -0.00000
      9       5.5200     -0.00000
     10       5.7390     -0.00000
     11       8.3758      0.00000
     12       8.8477      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5486      1.00000
      2      -2.3796      1.00000
      3      -0.4235      1.00000
      4      -0.3428      1.00000
      5       1.0640      1.00000
      6       1.5599      1.00256
      7       2.7875     -0.00000
      8       4.9408     -0.00000
      9       5.5200     -0.00000
     10       5.7390     -0.00000
     11       8.3758      0.00000
     12       8.8477      0.00000
 Fermi energy:         2.0229632876

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8806      1.00000
      2      -9.7183      1.00000
      3      -6.2683      1.00000
      4      -2.1532      1.00000
      5       2.5632     -0.00045
      6       4.8816     -0.00000
      7       5.2296     -0.00000
      8       9.2245      0.00000
      9       9.3901      0.00000
     10      14.8857      0.00000
     11      14.8866      0.00000
     12      15.0143      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2708      1.00000
      2      -9.1034      1.00000
      3      -5.6418      1.00000
      4      -1.5305      1.00000
      5       3.0827     -0.00000
      6       5.3800     -0.00000
      7       5.7236     -0.00000
      8       9.1728      0.00000
      9       9.7945      0.00000
     10      10.0939      0.00000
     11      11.2274      0.00000
     12      12.1575      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2708      1.00000
      2      -9.1034      1.00000
      3      -5.6418      1.00000
      4      -1.5305      1.00000
      5       3.0827     -0.00000
      6       5.3800     -0.00000
      7       5.7236     -0.00000
      8       9.1728      0.00000
      9       9.7945      0.00000
     10      10.0939      0.00000
     11      11.2274      0.00000
     12      12.1575      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2708      1.00000
      2      -9.1034      1.00000
      3      -5.6418      1.00000
      4      -1.5305      1.00000
      5       3.0827     -0.00000
      6       5.3800     -0.00000
      7       5.7236     -0.00000
      8       9.1728      0.00000
      9       9.7945      0.00000
     10      10.0939      0.00000
     11      11.2274      0.00000
     12      12.1575      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4402      1.00000
      2      -7.2560      1.00000
      3      -3.7678      1.00000
      4       0.2915      1.00000
      5       3.3028     -0.00000
      6       4.7333     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2779     -0.00000
     10       8.5177      0.00000
     11      10.2390      0.00000
     12      10.8906      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4402      1.00000
      2      -7.2560      1.00000
      3      -3.7678      1.00000
      4       0.2915      1.00000
      5       3.3028     -0.00000
      6       4.7333     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2779     -0.00000
     10       8.5177      0.00000
     11      10.2390      0.00000
     12      10.8906      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4402      1.00000
      2      -7.2560      1.00000
      3      -3.7678      1.00000
      4       0.2915      1.00000
      5       3.3028     -0.00000
      6       4.7333     -0.00000
      7       5.5914     -0.00000
      8       6.9510     -0.00000
      9       7.2779     -0.00000
     10       8.5177      0.00000
     11      10.2390      0.00000
     12      10.8906      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3801      1.00000
      2      -4.1846      1.00000
      3      -2.1668      1.00000
      4      -0.7331      1.00000
      5       0.4366      1.00000
      6       3.2694     -0.00000
      7       3.8167     -0.00000
      8       6.9515     -0.00000
      9       7.5754      0.00000
     10       9.2649      0.00000
     11       9.3468      0.00000
     12      10.7472      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3801      1.00000
      2      -4.1846      1.00000
      3      -2.1668      1.00000
      4      -0.7331      1.00000
      5       0.4366      1.00000
      6       3.2694     -0.00000
      7       3.8167     -0.00000
      8       6.9515     -0.00000
      9       7.5754      0.00000
     10       9.2649      0.00000
     11       9.3467      0.00000
     12      10.6056      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3801      1.00000
      2      -4.1846      1.00000
      3      -2.1668      1.00000
      4      -0.7331      1.00000
      5       0.4366      1.00000
      6       3.2694     -0.00000
      7       3.8167     -0.00000
      8       6.9515     -0.00000
      9       7.5754      0.00000
     10       9.2649      0.00000
     11       9.3467      0.00000
     12      10.1602      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0509      1.00000
      2      -7.8722      1.00000
      3      -4.3898      1.00000
      4      -0.2926      1.00000
      5       4.0580     -0.00000
      6       6.1091     -0.00000
      7       6.4745     -0.00000
      8       7.0080     -0.00000
      9       7.2174     -0.00000
     10       8.3364      0.00000
     11       9.0746      0.00000
     12      10.5332      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0509      1.00000
      2      -7.8722      1.00000
      3      -4.3898      1.00000
      4      -0.2926      1.00000
      5       4.0580     -0.00000
      6       6.1091     -0.00000
      7       6.4745     -0.00000
      8       7.0080     -0.00000
      9       7.2174     -0.00000
     10       8.3364      0.00000
     11       9.0746      0.00000
     12      10.5332      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0509      1.00000
      2      -7.8722      1.00000
      3      -4.3898      1.00000
      4      -0.2926      1.00000
      5       4.0580     -0.00000
      6       6.1091     -0.00000
      7       6.4745     -0.00000
      8       7.0080     -0.00000
      9       7.2174     -0.00000
     10       8.3364      0.00000
     11       9.0746      0.00000
     12      10.5332      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6071      1.00000
      2      -5.4096      1.00000
      3      -1.9498      1.00000
      4       0.8615      1.00000
      5       2.2502     -0.03415
      6       3.2336     -0.00000
      7       4.9109     -0.00000
      8       6.1768     -0.00000
      9       6.6068     -0.00000
     10       7.4255     -0.00000
     11       8.5601      0.00000
     12       8.7713      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6071      1.00000
      2      -5.4096      1.00000
      3      -1.9498      1.00000
      4       0.8615      1.00000
      5       2.2502     -0.03415
      6       3.2336     -0.00000
      7       4.9109     -0.00000
      8       6.1768     -0.00000
      9       6.6068     -0.00000
     10       7.4255     -0.00000
     11       8.5601      0.00000
     12       8.7713      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6071      1.00000
      2      -5.4096      1.00000
      3      -1.9498      1.00000
      4       0.8615      1.00000
      5       2.2502     -0.03415
      6       3.2336     -0.00000
      7       4.9109     -0.00000
      8       6.1768     -0.00000
      9       6.6068     -0.00000
     10       7.4255     -0.00000
     11       8.5601      0.00000
     12       8.7713      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6071      1.00000
      2      -5.4096      1.00000
      3      -1.9498      1.00000
      4       0.8615      1.00000
      5       2.2502     -0.03415
      6       3.2336     -0.00000
      7       4.9109     -0.00000
      8       6.1768     -0.00000
      9       6.6068     -0.00000
     10       7.4255     -0.00000
     11       8.5601      0.00000
     12       8.7713      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6071      1.00000
      2      -5.4096      1.00000
      3      -1.9498      1.00000
      4       0.8615      1.00000
      5       2.2502     -0.03415
      6       3.2336     -0.00000
      7       4.9109     -0.00000
      8       6.1768     -0.00000
      9       6.6068     -0.00000
     10       7.4255     -0.00000
     11       8.5601      0.00000
     12       8.7713      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6071      1.00000
      2      -5.4096      1.00000
      3      -1.9498      1.00000
      4       0.8615      1.00000
      5       2.2502     -0.03415
      6       3.2336     -0.00000
      7       4.9109     -0.00000
      8       6.1768     -0.00000
      9       6.6068     -0.00000
     10       7.4255     -0.00000
     11       8.5601      0.00000
     12       8.7713      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9513      1.00000
      2      -3.9245      1.00000
      3      -2.0750      1.00000
      4      -1.3694      1.00000
      5       1.5871      1.00431
      6       2.1173      0.14491
      7       4.4802     -0.00000
      8       5.6083     -0.00000
      9       5.7121     -0.00000
     10       6.7180     -0.00000
     11       9.3412      0.00000
     12       9.6512      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9513      1.00000
      2      -3.9245      1.00000
      3      -2.0750      1.00000
      4      -1.3694      1.00000
      5       1.5871      1.00431
      6       2.1173      0.14491
      7       4.4802     -0.00000
      8       5.6083     -0.00000
      9       5.7121     -0.00000
     10       6.7180     -0.00000
     11       9.3412      0.00000
     12       9.6512      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9513      1.00000
      2      -3.9245      1.00000
      3      -2.0750      1.00000
      4      -1.3694      1.00000
      5       1.5871      1.00431
      6       2.1173      0.14491
      7       4.4802     -0.00000
      8       5.6083     -0.00000
      9       5.7121     -0.00000
     10       6.7180     -0.00000
     11       9.3412      0.00000
     12       9.6512      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5486      1.00000
      2      -2.3796      1.00000
      3      -0.4236      1.00000
      4      -0.3428      1.00000
      5       1.0640      1.00000
      6       1.5599      1.00256
      7       2.7875     -0.00000
      8       4.9408     -0.00000
      9       5.5199     -0.00000
     10       5.7389     -0.00000
     11       8.3758      0.00000
     12       8.8477      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5486      1.00000
      2      -2.3796      1.00000
      3      -0.4236      1.00000
      4      -0.3428      1.00000
      5       1.0640      1.00000
      6       1.5599      1.00256
      7       2.7875     -0.00000
      8       4.9408     -0.00000
      9       5.5199     -0.00000
     10       5.7389     -0.00000
     11       8.3758      0.00000
     12       8.8477      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5486      1.00000
      2      -2.3796      1.00000
      3      -0.4236      1.00000
      4      -0.3428      1.00000
      5       1.0640      1.00000
      6       1.5599      1.00256
      7       2.7875     -0.00000
      8       4.9408     -0.00000
      9       5.5199     -0.00000
     10       5.7389     -0.00000
     11       8.3758      0.00000
     12       8.8477      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
  8.110  13.847  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 13.847  23.634  -0.000  -0.005  -0.000  -0.000  -0.015  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.110  13.847  -0.000  -0.003  -0.000  -0.000  -0.009  -0.000
 13.847  23.634  -0.000  -0.005  -0.000  -0.000  -0.015  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
 -0.000  -0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
 -0.000  -0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
114.732 -61.296   0.000   0.239   0.000  -0.000  -0.077  -0.000
-61.296  32.748  -0.000  -0.136  -0.000   0.000   0.042   0.000
  0.000  -0.000   2.205   0.000   0.000  -0.341  -0.000   0.000
  0.239  -0.136   0.000   1.711   0.000  -0.000  -0.264  -0.000
  0.000  -0.000   0.000   0.000   2.205  -0.000  -0.000  -0.341
 -0.000   0.000  -0.341  -0.000  -0.000   0.053   0.000  -0.000
 -0.077   0.042  -0.000  -0.264  -0.000   0.000   0.041   0.000
 -0.000   0.000   0.000  -0.000  -0.341  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     16.8818: real time     17.0000
    FORNL :  cpu time      0.2465: real time      0.2500
    FORCOR:  cpu time      1.7751: real time      1.7846
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.106E-04 0.190E-04 0.124E+03   -.106E-12 -.612E-13 -.122E+03   -.107E-04 -.196E-04 -.185E+01
   -.114E-05 0.406E-06 0.347E-01   0.156E-12 0.907E-13 -.109E-01   0.588E-06 -.150E-05 -.292E-02
   -.765E-05 -.184E-04 -.124E+03   -.554E-13 -.300E-13 0.122E+03   0.804E-05 0.191E-04 0.185E+01
 -----------------------------------------------------------------------------------------------
   0.340E-06 0.214E-06 0.354E-01   -.554E-14 -.486E-15 0.142E-13   -.205E-05 -.197E-05 -.590E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000         0.000000      0.000000     -0.006792
      2.85746      1.64976      2.27752        -0.000001     -0.000001      0.009438
      0.00000      0.00000      4.55422         0.000001      0.000001     -0.002646
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002      0.034818


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.04118532 eV

  energy  without entropy=       -8.04499414  energy(sigma->0) =       -8.04245492
 
 d Force = 0.1016278E-05[-0.406E-05, 0.610E-05]  d Energy = 0.1844935E-05-0.829E-06
 d Force = 0.4032669E-01[ 0.403E-01, 0.403E-01]  d Ewald  = 0.4032669E-01-0.141E-09


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


    POTLOK:  cpu time      1.7731: real time      1.7831


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.464E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4169
 eigenvalue spectrum of G is  0.4169


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


    WAVPRE:  cpu time      0.0046: real time      0.0683
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0143: real time      0.0144
    POTLOK:  cpu time      1.7788: real time      1.7889
    EDDIAG:  cpu time     26.1101: real time     26.3263
    CHARGE:  cpu time      0.0779: real time      0.0788
 writing wavefunctions
     LOOP+:  cpu time    214.9749: real time    216.8792


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


    POTLOK:  cpu time      0.5550: real time      0.5598
    SETDIJ:  cpu time      1.2113: real time      1.2164
    TRIAL :  cpu time     26.2068: real time     26.4195
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time     28.0548: real time     28.2788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5946396E-03  (-0.1152620E-02)
 number of electron       9.0000000 magnetization      -0.0000202
 augmentation part       -0.0004390 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.60059057
  -Hartree energ DENC   =      -342.03114175
  -exchange      EXHF   =        19.90393866
  -V(xc)+E(xc)   XCENC  =       -50.18303785
  PAW double counting   =     61175.32210550   -61114.75654898
  entropy T*S    EENTRO =         0.00380921
  eigenvalues    EBANDS =       -32.12619275
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04058092 eV

  energy without entropy =       -8.04439013  energy(sigma->0) =       -8.04185066
  exchange ACFDT corr.  =         0.00023583  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.5549: real time      0.5596
    SETDIJ:  cpu time      1.2126: real time      1.2177
    TRIAL :  cpu time     26.1521: real time     26.3624
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     28.0002: real time     28.2213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5971388E-03  (-0.2743769E-04)
 number of electron       9.0000000 magnetization      -0.0000204
 augmentation part       -0.0004386 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.60059057
  -Hartree energ DENC   =      -342.02969477
  -exchange      EXHF   =        19.90392939
  -V(xc)+E(xc)   XCENC  =       -50.18304041
  PAW double counting   =     61175.73335463   -61115.16778153
  entropy T*S    EENTRO =         0.00380909
  eigenvalues    EBANDS =       -32.12824136
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04117806 eV

  energy without entropy =       -8.04498714  energy(sigma->0) =       -8.04244775
  exchange ACFDT corr.  =         0.00023577  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5551: real time      0.5603
    SETDIJ:  cpu time      1.2125: real time      1.2176
    TRIAL :  cpu time     26.1659: real time     26.3762
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0790: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time     28.0142: real time     28.2358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1428137E-03  (-0.1238687E-03)
 number of electron       9.0000000 magnetization      -0.0000206
 augmentation part       -0.0004382 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.60059057
  -Hartree energ DENC   =      -342.02875521
  -exchange      EXHF   =        19.90392636
  -V(xc)+E(xc)   XCENC  =       -50.18304166
  PAW double counting   =     61176.33404377   -61115.76848503
  entropy T*S    EENTRO =         0.00380896
  eigenvalues    EBANDS =       -32.12901934
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04103524 eV

  energy without entropy =       -8.04484420  energy(sigma->0) =       -8.04230490
  exchange ACFDT corr.  =         0.00023563  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5544: real time      0.5591
    SETDIJ:  cpu time      1.2126: real time      1.2179
    TRIAL :  cpu time     26.1619: real time     26.3728
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0794
    --------------------------------------------
      LOOP:  cpu time     28.0090: real time     28.2309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9830684E-04  (-0.1380435E-03)
 number of electron       9.0000000 magnetization      -0.0000208
 augmentation part       -0.0004380 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.60059057
  -Hartree energ DENC   =      -342.02815848
  -exchange      EXHF   =        19.90392504
  -V(xc)+E(xc)   XCENC  =       -50.18304238
  PAW double counting   =     61176.83670521   -61116.27114335
  entropy T*S    EENTRO =         0.00380892
  eigenvalues    EBANDS =       -32.12971533
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04113355 eV

  energy without entropy =       -8.04494247  energy(sigma->0) =       -8.04240319
  exchange ACFDT corr.  =         0.00023554  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.5546: real time      0.5592
    SETDIJ:  cpu time      1.2133: real time      1.2186
    TRIAL :  cpu time     26.1557: real time     26.3659
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0792: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time     28.0047: real time     28.2258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4771478E-04  ( 0.1223754E-04)
 number of electron       9.0000000 magnetization      -0.0000210
 augmentation part       -0.0004377 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.60059057
  -Hartree energ DENC   =      -342.02804688
  -exchange      EXHF   =        19.90392524
  -V(xc)+E(xc)   XCENC  =       -50.18304252
  PAW double counting   =     61177.27687778   -61116.71130854
  entropy T*S    EENTRO =         0.00380894
  eigenvalues    EBANDS =       -32.12988205
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04118127 eV

  energy without entropy =       -8.04499020  energy(sigma->0) =       -8.04245091
  exchange ACFDT corr.  =         0.00023551  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5539: real time      0.5586
    SETDIJ:  cpu time      1.2112: real time      1.2164
    TRIAL :  cpu time     26.1903: real time     26.3987
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0789
    --------------------------------------------
      LOOP:  cpu time     28.0351: real time     28.2544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2000941E-04  (-0.3391458E-04)
 number of electron       9.0000000 magnetization      -0.0000212
 augmentation part       -0.0004375 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.60059057
  -Hartree energ DENC   =      -342.02821575
  -exchange      EXHF   =        19.90392589
  -V(xc)+E(xc)   XCENC  =       -50.18304299
  PAW double counting   =     61177.71917502   -61117.15361222
  entropy T*S    EENTRO =         0.00380897
  eigenvalues    EBANDS =       -32.12968693
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04116126 eV

  energy without entropy =       -8.04497022  energy(sigma->0) =       -8.04243091
  exchange ACFDT corr.  =         0.00023550  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5542: real time      0.5589
    SETDIJ:  cpu time      1.2112: real time      1.2164
    TRIAL :  cpu time     26.1212: real time     26.3284
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0796
    --------------------------------------------
      LOOP:  cpu time     27.9673: real time     28.1853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2253488E-04  (-0.1112751E-04)
 number of electron       9.0000000 magnetization      -0.0000215
 augmentation part       -0.0004373 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.60059057
  -Hartree energ DENC   =      -342.02836401
  -exchange      EXHF   =        19.90392528
  -V(xc)+E(xc)   XCENC  =       -50.18304331
  PAW double counting   =     61178.10431776   -61117.53874530
  entropy T*S    EENTRO =         0.00380900
  eigenvalues    EBANDS =       -32.12956997
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04118379 eV

  energy without entropy =       -8.04499279  energy(sigma->0) =       -8.04245346
  exchange ACFDT corr.  =         0.00023551  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5546: real time      0.5594
    SETDIJ:  cpu time      1.2112: real time      1.2162
    TRIAL :  cpu time     26.1107: real time     26.3187
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     26.2133: real time     26.4314
    CHARGE:  cpu time      0.0782: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time     54.1698: real time     54.6066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1316221E-07  ( 0.3051204E-06)
 number of electron       9.0000000 magnetization      -0.0000217
 augmentation part       -0.0004372 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.29148693
  Ewald energy   TEWEN  =       174.60059057
  -Hartree energ DENC   =      -342.02842774
  -exchange      EXHF   =        19.90392272
  -V(xc)+E(xc)   XCENC  =       -50.18304425
  PAW double counting   =     61178.49115328   -61117.92558027
  entropy T*S    EENTRO =         0.00380902
  eigenvalues    EBANDS =       -32.12950462
  atomic energy  EATOM  =       161.51738315
  ---------------------------------------------------
  free energy    TOTEN  =        -8.04118380 eV

  energy without entropy =       -8.04499282  energy(sigma->0) =       -8.04245348
  exchange ACFDT corr.  =         0.00023552  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9056


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.1437       2 -70.9837       3 -71.1241
 
 
 
 E-fermi :   2.0229     XC(G=0):  -4.3630     alpha+bet : -7.1006

 Fermi energy:         2.0228559008

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8802      1.00000
      2      -9.7181      1.00000
      3      -6.2680      1.00000
      4      -2.1530      1.00000
      5       2.5633     -0.00045
      6       4.8815     -0.00000
      7       5.2296     -0.00000
      8       9.2245      0.00000
      9       9.3902      0.00000
     10      14.8861      0.00000
     11      14.8864      0.00000
     12      15.0147      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2704      1.00000
      2      -9.1032      1.00000
      3      -5.6415      1.00000
      4      -1.5303      1.00000
      5       3.0828     -0.00000
      6       5.3799     -0.00000
      7       5.7237     -0.00000
      8       9.1730      0.00000
      9       9.7946      0.00000
     10      10.0941      0.00000
     11      11.2276      0.00000
     12      12.1579      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2704      1.00000
      2      -9.1032      1.00000
      3      -5.6415      1.00000
      4      -1.5303      1.00000
      5       3.0828     -0.00000
      6       5.3799     -0.00000
      7       5.7237     -0.00000
      8       9.1730      0.00000
      9       9.7946      0.00000
     10      10.0941      0.00000
     11      11.2276      0.00000
     12      12.1579      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2704      1.00000
      2      -9.1032      1.00000
      3      -5.6415      1.00000
      4      -1.5303      1.00000
      5       3.0828     -0.00000
      6       5.3799     -0.00000
      7       5.7237     -0.00000
      8       9.1730      0.00000
      9       9.7946      0.00000
     10      10.0941      0.00000
     11      11.2276      0.00000
     12      12.1579      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4398      1.00000
      2      -7.2558      1.00000
      3      -3.7675      1.00000
      4       0.2917      1.00000
      5       3.3031     -0.00000
      6       4.7334     -0.00000
      7       5.5916     -0.00000
      8       6.9509     -0.00000
      9       7.2779     -0.00000
     10       8.5179      0.00000
     11      10.2394      0.00000
     12      10.8906      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4398      1.00000
      2      -7.2558      1.00000
      3      -3.7675      1.00000
      4       0.2917      1.00000
      5       3.3031     -0.00000
      6       4.7334     -0.00000
      7       5.5916     -0.00000
      8       6.9509     -0.00000
      9       7.2779     -0.00000
     10       8.5179      0.00000
     11      10.2394      0.00000
     12      10.8906      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4398      1.00000
      2      -7.2558      1.00000
      3      -3.7675      1.00000
      4       0.2917      1.00000
      5       3.3031     -0.00000
      6       4.7334     -0.00000
      7       5.5916     -0.00000
      8       6.9509     -0.00000
      9       7.2779     -0.00000
     10       8.5179      0.00000
     11      10.2394      0.00000
     12      10.8906      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3798      1.00000
      2      -4.1844      1.00000
      3      -2.1664      1.00000
      4      -0.7329      1.00000
      5       0.4368      1.00000
      6       3.2695     -0.00000
      7       3.8170     -0.00000
      8       6.9517     -0.00000
      9       7.5756      0.00000
     10       9.2653      0.00000
     11       9.3467      0.00000
     12      10.7689      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3798      1.00000
      2      -4.1844      1.00000
      3      -2.1664      1.00000
      4      -0.7329      1.00000
      5       0.4368      1.00000
      6       3.2695     -0.00000
      7       3.8170     -0.00000
      8       6.9517     -0.00000
      9       7.5756      0.00000
     10       9.2653      0.00000
     11       9.3467      0.00000
     12      11.0167      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3798      1.00000
      2      -4.1844      1.00000
      3      -2.1664      1.00000
      4      -0.7329      1.00000
      5       0.4368      1.00000
      6       3.2695     -0.00000
      7       3.8170     -0.00000
      8       6.9517     -0.00000
      9       7.5756      0.00000
     10       9.2653      0.00000
     11       9.3467      0.00000
     12      10.8862      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0505      1.00000
      2      -7.8720      1.00000
      3      -4.3895      1.00000
      4      -0.2924      1.00000
      5       4.0581     -0.00000
      6       6.1092     -0.00000
      7       6.4746     -0.00000
      8       7.0082     -0.00000
      9       7.2176     -0.00000
     10       8.3367      0.00000
     11       9.0749      0.00000
     12      10.5336      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0505      1.00000
      2      -7.8720      1.00000
      3      -4.3895      1.00000
      4      -0.2924      1.00000
      5       4.0581     -0.00000
      6       6.1092     -0.00000
      7       6.4746     -0.00000
      8       7.0082     -0.00000
      9       7.2176     -0.00000
     10       8.3367      0.00000
     11       9.0749      0.00000
     12      10.5336      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0505      1.00000
      2      -7.8720      1.00000
      3      -4.3895      1.00000
      4      -0.2924      1.00000
      5       4.0581     -0.00000
      6       6.1092     -0.00000
      7       6.4746     -0.00000
      8       7.0082     -0.00000
      9       7.2176     -0.00000
     10       8.3367      0.00000
     11       9.0749      0.00000
     12      10.5337      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6067      1.00000
      2      -5.4093      1.00000
      3      -1.9495      1.00000
      4       0.8619      1.00000
      5       2.2504     -0.03415
      6       3.2338     -0.00000
      7       4.9113     -0.00000
      8       6.1769     -0.00000
      9       6.6070     -0.00000
     10       7.4257     -0.00000
     11       8.5600      0.00000
     12       8.7714      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6067      1.00000
      2      -5.4093      1.00000
      3      -1.9495      1.00000
      4       0.8619      1.00000
      5       2.2504     -0.03415
      6       3.2338     -0.00000
      7       4.9113     -0.00000
      8       6.1769     -0.00000
      9       6.6070     -0.00000
     10       7.4257     -0.00000
     11       8.5600      0.00000
     12       8.7714      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6067      1.00000
      2      -5.4093      1.00000
      3      -1.9495      1.00000
      4       0.8619      1.00000
      5       2.2504     -0.03415
      6       3.2338     -0.00000
      7       4.9113     -0.00000
      8       6.1769     -0.00000
      9       6.6070     -0.00000
     10       7.4257     -0.00000
     11       8.5600      0.00000
     12       8.7714      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6067      1.00000
      2      -5.4093      1.00000
      3      -1.9495      1.00000
      4       0.8619      1.00000
      5       2.2504     -0.03415
      6       3.2338     -0.00000
      7       4.9113     -0.00000
      8       6.1769     -0.00000
      9       6.6070     -0.00000
     10       7.4257     -0.00000
     11       8.5600      0.00000
     12       8.7714      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6067      1.00000
      2      -5.4093      1.00000
      3      -1.9495      1.00000
      4       0.8619      1.00000
      5       2.2504     -0.03415
      6       3.2338     -0.00000
      7       4.9113     -0.00000
      8       6.1769     -0.00000
      9       6.6070     -0.00000
     10       7.4257     -0.00000
     11       8.5600      0.00000
     12       8.7714      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6067      1.00000
      2      -5.4093      1.00000
      3      -1.9495      1.00000
      4       0.8619      1.00000
      5       2.2504     -0.03415
      6       3.2338     -0.00000
      7       4.9113     -0.00000
      8       6.1769     -0.00000
      9       6.6070     -0.00000
     10       7.4257     -0.00000
     11       8.5600      0.00000
     12       8.7714      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9509      1.00000
      2      -3.9242      1.00000
      3      -2.0748      1.00000
      4      -1.3692      1.00000
      5       1.5873      1.00432
      6       2.1176      0.14475
      7       4.4805     -0.00000
      8       5.6084     -0.00000
      9       5.7123     -0.00000
     10       6.7182     -0.00000
     11       9.3414      0.00000
     12       9.6515      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9509      1.00000
      2      -3.9242      1.00000
      3      -2.0748      1.00000
      4      -1.3692      1.00000
      5       1.5873      1.00432
      6       2.1176      0.14475
      7       4.4805     -0.00000
      8       5.6084     -0.00000
      9       5.7123     -0.00000
     10       6.7182     -0.00000
     11       9.3413      0.00000
     12       9.6515      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9509      1.00000
      2      -3.9242      1.00000
      3      -2.0748      1.00000
      4      -1.3692      1.00000
      5       1.5873      1.00432
      6       2.1176      0.14475
      7       4.4805     -0.00000
      8       5.6084     -0.00000
      9       5.7123     -0.00000
     10       6.7182     -0.00000
     11       9.3414      0.00000
     12       9.6515      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5482      1.00000
      2      -2.3794      1.00000
      3      -0.4232      1.00000
      4      -0.3424      1.00000
      5       1.0643      1.00000
      6       1.5601      1.00255
      7       2.7877     -0.00000
      8       4.9409     -0.00000
      9       5.5202     -0.00000
     10       5.7392     -0.00000
     11       8.3760      0.00000
     12       8.8479      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5482      1.00000
      2      -2.3794      1.00000
      3      -0.4232      1.00000
      4      -0.3424      1.00000
      5       1.0643      1.00000
      6       1.5601      1.00255
      7       2.7877     -0.00000
      8       4.9409     -0.00000
      9       5.5202     -0.00000
     10       5.7392     -0.00000
     11       8.3760      0.00000
     12       8.8479      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5482      1.00000
      2      -2.3794      1.00000
      3      -0.4232      1.00000
      4      -0.3424      1.00000
      5       1.0643      1.00000
      6       1.5601      1.00255
      7       2.7877     -0.00000
      8       4.9409     -0.00000
      9       5.5202     -0.00000
     10       5.7392     -0.00000
     11       8.3760      0.00000
     12       8.8479      0.00000
 Fermi energy:         2.0228559008

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.8802      1.00000
      2      -9.7181      1.00000
      3      -6.2681      1.00000
      4      -2.1530      1.00000
      5       2.5633     -0.00045
      6       4.8815     -0.00000
      7       5.2296     -0.00000
      8       9.2245      0.00000
      9       9.3902      0.00000
     10      14.8861      0.00000
     11      14.8870      0.00000
     12      15.0147      0.00000

 k-point     2 :       0.1429   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2704      1.00000
      2      -9.1032      1.00000
      3      -5.6416      1.00000
      4      -1.5303      1.00000
      5       3.0827     -0.00000
      6       5.3799     -0.00000
      7       5.7237     -0.00000
      8       9.1730      0.00000
      9       9.7946      0.00000
     10      10.0941      0.00000
     11      11.2276      0.00000
     12      12.1579      0.00000

 k-point     3 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2704      1.00000
      2      -9.1032      1.00000
      3      -5.6416      1.00000
      4      -1.5303      1.00000
      5       3.0827     -0.00000
      6       5.3799     -0.00000
      7       5.7237     -0.00000
      8       9.1730      0.00000
      9       9.7946      0.00000
     10      10.0941      0.00000
     11      11.2276      0.00000
     12      12.1579      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -11.2704      1.00000
      2      -9.1032      1.00000
      3      -5.6416      1.00000
      4      -1.5303      1.00000
      5       3.0827     -0.00000
      6       5.3799     -0.00000
      7       5.7237     -0.00000
      8       9.1730      0.00000
      9       9.7946      0.00000
     10      10.0941      0.00000
     11      11.2276      0.00000
     12      12.1579      0.00000

 k-point     5 :       0.2857   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4398      1.00000
      2      -7.2558      1.00000
      3      -3.7676      1.00000
      4       0.2917      1.00000
      5       3.3031     -0.00000
      6       4.7334     -0.00000
      7       5.5916     -0.00000
      8       6.9509     -0.00000
      9       7.2779     -0.00000
     10       8.5179      0.00000
     11      10.2394      0.00000
     12      10.8906      0.00000

 k-point     6 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4398      1.00000
      2      -7.2558      1.00000
      3      -3.7676      1.00000
      4       0.2917      1.00000
      5       3.3031     -0.00000
      6       4.7334     -0.00000
      7       5.5916     -0.00000
      8       6.9509     -0.00000
      9       7.2779     -0.00000
     10       8.5179      0.00000
     11      10.2394      0.00000
     12      10.8906      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1      -9.4398      1.00000
      2      -7.2558      1.00000
      3      -3.7676      1.00000
      4       0.2917      1.00000
      5       3.3031     -0.00000
      6       4.7334     -0.00000
      7       5.5916     -0.00000
      8       6.9509     -0.00000
      9       7.2779     -0.00000
     10       8.5179      0.00000
     11      10.2394      0.00000
     12      10.8906      0.00000

 k-point     8 :       0.4286   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3798      1.00000
      2      -4.1844      1.00000
      3      -2.1664      1.00000
      4      -0.7329      1.00000
      5       0.4368      1.00000
      6       3.2695     -0.00000
      7       3.8170     -0.00000
      8       6.9517     -0.00000
      9       7.5756      0.00000
     10       9.2653      0.00000
     11       9.3467      0.00000
     12      10.5834      0.00000

 k-point     9 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3798      1.00000
      2      -4.1844      1.00000
      3      -2.1664      1.00000
      4      -0.7329      1.00000
      5       0.4368      1.00000
      6       3.2695     -0.00000
      7       3.8170     -0.00000
      8       6.9517     -0.00000
      9       7.5756      0.00000
     10       9.2653      0.00000
     11       9.3467      0.00000
     12      10.4207      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1      -6.3798      1.00000
      2      -4.1844      1.00000
      3      -2.1664      1.00000
      4      -0.7329      1.00000
      5       0.4368      1.00000
      6       3.2695     -0.00000
      7       3.8170     -0.00000
      8       6.9517     -0.00000
      9       7.5756      0.00000
     10       9.2653      0.00000
     11       9.3467      0.00000
     12       9.9157      0.00000

 k-point    11 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0505      1.00000
      2      -7.8720      1.00000
      3      -4.3895      1.00000
      4      -0.2924      1.00000
      5       4.0581     -0.00000
      6       6.1092     -0.00000
      7       6.4746     -0.00000
      8       7.0082     -0.00000
      9       7.2176     -0.00000
     10       8.3367      0.00000
     11       9.0749      0.00000
     12      10.5333      0.00000

 k-point    12 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1     -10.0505      1.00000
      2      -7.8720      1.00000
      3      -4.3895      1.00000
      4      -0.2924      1.00000
      5       4.0581     -0.00000
      6       6.1092     -0.00000
      7       6.4746     -0.00000
      8       7.0082     -0.00000
      9       7.2176     -0.00000
     10       8.3367      0.00000
     11       9.0749      0.00000
     12      10.5333      0.00000

 k-point    13 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -10.0505      1.00000
      2      -7.8720      1.00000
      3      -4.3895      1.00000
      4      -0.2924      1.00000
      5       4.0581     -0.00000
      6       6.1092     -0.00000
      7       6.4746     -0.00000
      8       7.0082     -0.00000
      9       7.2176     -0.00000
     10       8.3367      0.00000
     11       9.0749      0.00000
     12      10.5333      0.00000

 k-point    14 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6067      1.00000
      2      -5.4094      1.00000
      3      -1.9496      1.00000
      4       0.8618      1.00000
      5       2.2504     -0.03415
      6       3.2338     -0.00000
      7       4.9112     -0.00000
      8       6.1769     -0.00000
      9       6.6070     -0.00000
     10       7.4257     -0.00000
     11       8.5600      0.00000
     12       8.7714      0.00000

 k-point    15 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6067      1.00000
      2      -5.4094      1.00000
      3      -1.9496      1.00000
      4       0.8618      1.00000
      5       2.2504     -0.03415
      6       3.2338     -0.00000
      7       4.9112     -0.00000
      8       6.1769     -0.00000
      9       6.6070     -0.00000
     10       7.4257     -0.00000
     11       8.5600      0.00000
     12       8.7714      0.00000

 k-point    16 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6067      1.00000
      2      -5.4094      1.00000
      3      -1.9496      1.00000
      4       0.8618      1.00000
      5       2.2504     -0.03415
      6       3.2338     -0.00000
      7       4.9112     -0.00000
      8       6.1769     -0.00000
      9       6.6070     -0.00000
     10       7.4257     -0.00000
     11       8.5600      0.00000
     12       8.7714      0.00000

 k-point    17 :       0.2857   -0.1429    0.0000
  band No.  band energies     occupation 
      1      -7.6067      1.00000
      2      -5.4094      1.00000
      3      -1.9496      1.00000
      4       0.8618      1.00000
      5       2.2504     -0.03415
      6       3.2338     -0.00000
      7       4.9112     -0.00000
      8       6.1769     -0.00000
      9       6.6070     -0.00000
     10       7.4257     -0.00000
     11       8.5600      0.00000
     12       8.7714      0.00000

 k-point    18 :      -0.1429   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -7.6067      1.00000
      2      -5.4094      1.00000
      3      -1.9496      1.00000
      4       0.8618      1.00000
      5       2.2504     -0.03415
      6       3.2338     -0.00000
      7       4.9112     -0.00000
      8       6.1769     -0.00000
      9       6.6070     -0.00000
     10       7.4257     -0.00000
     11       8.5600      0.00000
     12       8.7714      0.00000

 k-point    19 :      -0.4286   -0.2857    0.0000
  band No.  band energies     occupation 
      1      -7.6067      1.00000
      2      -5.4094      1.00000
      3      -1.9496      1.00000
      4       0.8618      1.00000
      5       2.2504     -0.03415
      6       3.2338     -0.00000
      7       4.9112     -0.00000
      8       6.1769     -0.00000
      9       6.6070     -0.00000
     10       7.4257     -0.00000
     11       8.5600      0.00000
     12       8.7714      0.00000

 k-point    20 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -3.9509      1.00000
      2      -3.9242      1.00000
      3      -2.0748      1.00000
      4      -1.3692      1.00000
      5       1.5873      1.00432
      6       2.1175      0.14492
      7       4.4805     -0.00000
      8       5.6084     -0.00000
      9       5.7122     -0.00000
     10       6.7182     -0.00000
     11       9.3414      0.00000
     12       9.6515      0.00000

 k-point    21 :       0.4286   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9509      1.00000
      2      -3.9242      1.00000
      3      -2.0748      1.00000
      4      -1.3692      1.00000
      5       1.5873      1.00432
      6       2.1175      0.14493
      7       4.4805     -0.00000
      8       5.6084     -0.00000
      9       5.7122     -0.00000
     10       6.7182     -0.00000
     11       9.3413      0.00000
     12       9.6515      0.00000

 k-point    22 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1      -3.9509      1.00000
      2      -3.9242      1.00000
      3      -2.0748      1.00000
      4      -1.3692      1.00000
      5       1.5873      1.00432
      6       2.1175      0.14492
      7       4.4805     -0.00000
      8       5.6084     -0.00000
      9       5.7122     -0.00000
     10       6.7182     -0.00000
     11       9.3414      0.00000
     12       9.6515      0.00000

 k-point    23 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5482      1.00000
      2      -2.3794      1.00000
      3      -0.4232      1.00000
      4      -0.3424      1.00000
      5       1.0643      1.00000
      6       1.5601      1.00255
      7       2.7877     -0.00000
      8       4.9409     -0.00000
      9       5.5202     -0.00000
     10       5.7392     -0.00000
     11       8.3760      0.00000
     12       8.8479      0.00000

 k-point    24 :       0.2857   -0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.5482      1.00000
      2      -2.3794      1.00000
      3      -0.4232      1.00000
      4      -0.3424      1.00000
      5       1.0643      1.00000
      6       1.5601      1.00255
      7       2.7877     -0.00000
      8       4.9409     -0.00000
      9       5.5202     -0.00000
     10       5.7392     -0.00000
     11       8.3760      0.00000
     12       8.8479      0.00000

 k-point    25 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.5482      1.00000
      2      -2.3794      1.00000
      3      -0.4232      1.00000
      4      -0.3424      1.00000
      5       1.0643      1.00000
      6       1.5601      1.00255
      7       2.7877     -0.00000
      8       4.9409     -0.00000
      9       5.5202     -0.00000
     10       5.7392     -0.00000
     11       8.3760      0.00000
     12       8.8479      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
  8.110  13.847  -0.000  -0.003   0.000   0.000  -0.009   0.000
 13.847  23.634   0.000  -0.005   0.000   0.000  -0.015   0.000
 -0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
  0.000   0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 pseudopotential strength for first ion, spin component:           2
  8.110  13.847   0.000  -0.003   0.000   0.000  -0.009   0.000
 13.847  23.634   0.000  -0.005   0.000   0.000  -0.015   0.000
  0.000   0.000   1.879  -0.000   0.000   5.472  -0.000   0.000
 -0.003  -0.005  -0.000   1.880  -0.000  -0.000   5.475  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.472
  0.000   0.000   5.472  -0.000   0.000  15.796  -0.000   0.000
 -0.009  -0.015  -0.000   5.475  -0.000  -0.000  15.805  -0.000
  0.000   0.000   0.000  -0.000   5.472   0.000  -0.000  15.796
 total augmentation occupancy for first ion, spin component:           1
114.719 -61.289   0.000   0.239   0.000  -0.000  -0.076  -0.000
-61.289  32.744  -0.000  -0.136  -0.000   0.000   0.042   0.000
  0.000  -0.000   2.205   0.000  -0.000  -0.341  -0.000   0.000
  0.239  -0.136   0.000   1.711   0.000  -0.000  -0.264  -0.000
  0.000  -0.000  -0.000   0.000   2.205   0.000  -0.000  -0.341
 -0.000   0.000  -0.341  -0.000   0.000   0.053   0.000  -0.000
 -0.076   0.042  -0.000  -0.264  -0.000   0.000   0.041   0.000
 -0.000   0.000   0.000  -0.000  -0.341  -0.000   0.000   0.053
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time     16.9178: real time     17.0360
    FORNL :  cpu time      0.2476: real time      0.2512
    FORCOR:  cpu time      1.7754: real time      1.7854
    OFIELD:  cpu time      0.0003: real time      0.0003

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      103.71
      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 14.666212263     0.000000000  0.000000000  0.068183931

  length of vectors
     2.857459769  2.857459769 14.666212263     0.404100366  0.404100366  0.068183931


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.391E-06 0.303E-05 0.124E+03   -.103E-12 -.631E-13 -.122E+03   0.444E-06 -.337E-05 -.184E+01
   -.252E-06 -.315E-06 0.378E-01   0.153E-12 0.101E-12 -.165E-01   -.344E-07 0.192E-06 -.853E-02
   -.139E-05 -.202E-05 -.124E+03   -.555E-13 -.385E-13 0.122E+03   0.188E-05 0.212E-05 0.185E+01
 -----------------------------------------------------------------------------------------------
   -.359E-05 -.812E-07 0.294E-01   -.554E-14 -.486E-15 0.000E+00   0.229E-05 -.106E-05 -.191E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.42873      0.82488      0.00000        -0.000000     -0.000000     -0.003903
      2.85746      1.64976      2.27771        -0.000001     -0.000000      0.003653
      0.00000      0.00000      4.55416         0.000001      0.000001      0.000251
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.027416


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.04118380 eV

  energy  without entropy=       -8.04499282  energy(sigma->0) =       -8.04245348
 
 d Force = 0.1300377E-05[ 0.674E-06, 0.193E-05]  d Energy =-0.1514716E-05 0.282E-05
 d Force =-0.6816508E-02[-0.682E-02,-0.682E-02]  d Ewald  =-0.6816508E-02 0.716E-11


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


    POTLOK:  cpu time      1.7776: real time      1.7876


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.647E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6200
 eigenvalue spectrum of G is  0.6200


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    271.0706: real time    273.4339
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    45283. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        830. kBytes
   fftplans  :       3396. kBytes
   grid      :       2443. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       3175. kBytes
   wavefun   :       3684. kBytes
   fock_wrk  :       1745. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     5092.827
                            User time (sec):     4822.811
                          System time (sec):      270.015
                         Elapsed time (sec):     5138.301
  
                   Maximum memory used (kb):      258028.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        35763
                          Major page faults:          135
                 Voluntary context switches:         2546
