 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.02.23  15:25:11
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

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


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


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

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


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

                                     Primitive cell                                     

  volume of cell :     136.7027

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569

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

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

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

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    6    6    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.058326864 -0.033675030  0.000000000     0.166666667 -0.000000000  0.000000000
     0.000000000  0.067350061  0.000000000     0.000000000  0.166666667  0.000000000
     0.000000000  0.000000000  0.051726569     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.067350061  0.067350061  0.051726569

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     20 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.166667 -0.000000  0.000000      2.000000
  0.166667  0.166667  0.000000      2.000000
  0.000000  0.166667  0.000000      2.000000
  0.333333 -0.000000  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.500000 -0.000000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.333333  0.166667  0.000000      2.000000
  0.166667  0.333333  0.000000      2.000000
 -0.166667  0.166667  0.000000      2.000000
  0.500000  0.166667  0.000000      2.000000
  0.333333  0.500000  0.000000      2.000000
 -0.166667  0.333333  0.000000      2.000000
  0.333333 -0.166667  0.000000      2.000000
 -0.166667  0.500000  0.000000      2.000000
  0.500000 -0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.058327 -0.033675  0.000000      2.000000
  0.058327  0.033675  0.000000      2.000000
  0.000000  0.067350  0.000000      2.000000
  0.116654 -0.067350  0.000000      2.000000
  0.116654  0.067350  0.000000      2.000000
  0.000000  0.134700  0.000000      2.000000
  0.174981 -0.101025  0.000000      1.000000
  0.174981  0.101025  0.000000      1.000000
  0.000000  0.202050  0.000000      1.000000
  0.116654 -0.000000  0.000000      2.000000
  0.058327  0.101025  0.000000      2.000000
 -0.058327  0.101025  0.000000      2.000000
  0.174981 -0.033675  0.000000      2.000000
  0.116654  0.134700  0.000000      2.000000
 -0.058327  0.168375  0.000000      2.000000
  0.116654 -0.134700  0.000000      2.000000
 -0.058327  0.235725  0.000000      2.000000
  0.174981 -0.235725  0.000000      2.000000
 -0.116654  0.202050  0.000000      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     36 k-points in 1st BZ
 the following     36 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.02777778   1 t-inv F
  0.166667 -0.000000  0.000000    0.02777778   2 t-inv F
  0.166667  0.166667  0.000000    0.02777778   3 t-inv F
  0.000000  0.166667  0.000000    0.02777778   4 t-inv F
  0.333333 -0.000000  0.000000    0.02777778   5 t-inv F
  0.333333  0.333333  0.000000    0.02777778   6 t-inv F
  0.000000  0.333333  0.000000    0.02777778   7 t-inv F
  0.500000 -0.000000  0.000000    0.02777778   8 t-inv F
  0.500000  0.500000  0.000000    0.02777778   9 t-inv F
  0.000000  0.500000  0.000000    0.02777778  10 t-inv F
  0.333333  0.166667  0.000000    0.02777778  11 t-inv F
  0.166667  0.333333  0.000000    0.02777778  12 t-inv F
 -0.166667  0.166667  0.000000    0.02777778  13 t-inv F
  0.500000  0.166667  0.000000    0.02777778  14 t-inv F
  0.333333  0.500000  0.000000    0.02777778  15 t-inv F
 -0.166667  0.333333  0.000000    0.02777778  16 t-inv F
  0.333333 -0.166667  0.000000    0.02777778  17 t-inv F
 -0.166667  0.500000  0.000000    0.02777778  18 t-inv F
  0.500000 -0.333333  0.000000    0.02777778  19 t-inv F
 -0.333333  0.333333  0.000000    0.02777778  20 t-inv F
 -0.166667  0.000000  0.000000    0.02777778   2 t-inv T
 -0.166667 -0.166667  0.000000    0.02777778   3 t-inv T
  0.000000 -0.166667  0.000000    0.02777778   4 t-inv T
 -0.333333  0.000000  0.000000    0.02777778   5 t-inv T
 -0.333333 -0.333333  0.000000    0.02777778   6 t-inv T
  0.000000 -0.333333  0.000000    0.02777778   7 t-inv T
 -0.333333 -0.166667  0.000000    0.02777778  11 t-inv T
 -0.166667 -0.333333  0.000000    0.02777778  12 t-inv T
  0.166667 -0.166667  0.000000    0.02777778  13 t-inv T
 -0.500000 -0.166667  0.000000    0.02777778  14 t-inv T
 -0.333333 -0.500000  0.000000    0.02777778  15 t-inv T
  0.166667 -0.333333  0.000000    0.02777778  16 t-inv T
 -0.333333  0.166667  0.000000    0.02777778  17 t-inv T
  0.166667 -0.500000  0.000000    0.02777778  18 t-inv T
 -0.500000  0.333333  0.000000    0.02777778  19 t-inv T
  0.333333 -0.333333  0.000000    0.02777778  20 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     20   k-points in BZ     NKDIM =     36   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  50400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 114978
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  126
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  252
   support grid    NGXF=    80 NGYF=   80 NGZF=  504
   ions per type =               5
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.84 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.67 a.u.

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

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

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

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

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

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

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

   TIME   =   0.20     timestep for ELM

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


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

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

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

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



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


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


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


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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.028
   0.05832686 -0.03367503  0.00000000       0.056
   0.05832686  0.03367503  0.00000000       0.056
   0.00000000  0.06735006  0.00000000       0.056
   0.11665373 -0.06735006  0.00000000       0.056
   0.11665373  0.06735006  0.00000000       0.056
   0.00000000  0.13470012  0.00000000       0.056
   0.17498059 -0.10102509  0.00000000       0.028
   0.17498059  0.10102509  0.00000000       0.028
   0.00000000  0.20205018  0.00000000       0.028
   0.11665373 -0.00000000  0.00000000       0.056
   0.05832686  0.10102509  0.00000000       0.056
  -0.05832686  0.10102509  0.00000000       0.056
   0.17498059 -0.03367503  0.00000000       0.056
   0.11665373  0.13470012  0.00000000       0.056
  -0.05832686  0.16837515  0.00000000       0.056
   0.11665373 -0.13470012  0.00000000       0.056
  -0.05832686  0.23572521  0.00000000       0.056
   0.17498059 -0.23572521  0.00000000       0.056
  -0.11665373  0.20205018  0.00000000       0.056
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.028
   0.16666667 -0.00000000  0.00000000       0.056
   0.16666667  0.16666667  0.00000000       0.056
   0.00000000  0.16666667  0.00000000       0.056
   0.33333333 -0.00000000  0.00000000       0.056
   0.33333333  0.33333333  0.00000000       0.056
   0.00000000  0.33333333  0.00000000       0.056
   0.50000000 -0.00000000  0.00000000       0.028
   0.50000000  0.50000000  0.00000000       0.028
   0.00000000  0.50000000  0.00000000       0.028
   0.33333333  0.16666667  0.00000000       0.056
   0.16666667  0.33333333  0.00000000       0.056
  -0.16666667  0.16666667  0.00000000       0.056
   0.50000000  0.16666667  0.00000000       0.056
   0.33333333  0.50000000  0.00000000       0.056
  -0.16666667  0.33333333  0.00000000       0.056
   0.33333333 -0.16666667  0.00000000       0.056
  -0.16666667  0.50000000  0.00000000       0.056
   0.50000000 -0.33333333  0.00000000       0.056
  -0.33333333  0.33333333  0.00000000       0.056
 
 position of ions in fractional coordinates (direct lattice) 
   0.66666667  0.66666667  0.00000000
   0.00000000  0.00000000  0.12068358
   0.33333333  0.33333333  0.24136715
   0.66666667  0.66666667  0.36205073
   0.00000000  0.00000000  0.48273431
 
 position of ions in cartesian coordinates  (Angst):
   2.85745977  1.64975517  0.00000000
   0.00000000  0.00000000  2.33310613
   1.42872988  0.82487758  4.66621226
   2.85745977  1.64975517  6.99931839
   0.00000000  0.00000000  9.33242453
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2523
 k-point   2 :   0.1667-0.0000 0.0000  plane waves:    2488
 k-point   3 :   0.1667 0.1667 0.0000  plane waves:    2488
 k-point   4 :   0.0000 0.1667 0.0000  plane waves:    2488
 k-point   5 :   0.3333-0.0000 0.0000  plane waves:    2488
 k-point   6 :   0.3333 0.3333 0.0000  plane waves:    2488
 k-point   7 :   0.0000 0.3333 0.0000  plane waves:    2488
 k-point   8 :   0.5000-0.0000 0.0000  plane waves:    2472
 k-point   9 :   0.5000 0.5000 0.0000  plane waves:    2472
 k-point  10 :   0.0000 0.5000 0.0000  plane waves:    2472
 k-point  11 :   0.3333 0.1667 0.0000  plane waves:    2481
 k-point  12 :   0.1667 0.3333 0.0000  plane waves:    2481
 k-point  13 :  -0.1667 0.1667 0.0000  plane waves:    2481
 k-point  14 :   0.5000 0.1667 0.0000  plane waves:    2475
 k-point  15 :   0.3333 0.5000 0.0000  plane waves:    2475
 k-point  16 :  -0.1667 0.3333 0.0000  plane waves:    2475
 k-point  17 :   0.3333-0.1667 0.0000  plane waves:    2475
 k-point  18 :  -0.1667 0.5000 0.0000  plane waves:    2475
 k-point  19 :   0.5000-0.3333 0.0000  plane waves:    2475
 k-point  20 :  -0.3333 0.3333 0.0000  plane waves:    2430

 maximum and minimum number of plane-waves per node :       647      593

 maximum number of plane-waves:      2523
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=   31
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -31


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


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

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

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

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

 total amount of memory used by VASP MPI-rank0    44000. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        892. kBytes
   fftplans  :       4460. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:        271. kBytes
   wavefun   :       5160. kBytes
 
     INWAV:  cpu time      0.1453: real time      0.1467
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 63
  (NGX  = 40   NGY  = 40   NGZ  =252)
  gives a total of   5103 points

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


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


 Maximum index for augmentation-charges         7066 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0023: real time      0.0023


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      1.2632: real time      1.2720
    SETDIJ:  cpu time      1.2493: real time      1.2547
    TRIAL :  cpu time     40.3430: real time     40.7256
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1034: real time      0.1046
    --------------------------------------------
      LOOP:  cpu time     42.9612: real time     43.4131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1315165E+02  (-0.1538115E+00)
 number of electron      15.0000000 magnetization       0.0000067
 augmentation part       -0.2116204 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.85719729
  -exchange      EXHF   =        33.33043552
  -V(xc)+E(xc)   XCENC  =       -83.64018842
  PAW double counting   =       429.49452373     -328.56246466
  entropy T*S    EENTRO =        -0.01175245
  eigenvalues    EBANDS =       -34.10401133
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.15164576 eV

  energy without entropy =      -13.13989331  energy(sigma->0) =      -13.14772828
  exchange ACFDT corr.  =        -0.01269271  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7266: real time      0.7325
    SETDIJ:  cpu time      1.2461: real time      1.2517
    TRIAL :  cpu time     40.5043: real time     40.8800
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1029: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     42.5815: real time     42.9699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1421718E+00  (-0.1919691E+00)
 number of electron      15.0000000 magnetization       0.0000061
 augmentation part       -0.1837750 magnetization       0.0000111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.33253267
  -exchange      EXHF   =        33.33378398
  -V(xc)+E(xc)   XCENC  =       -83.61480197
  PAW double counting   =       634.52847413     -533.57764761
  entropy T*S    EENTRO =        -0.01191617
  eigenvalues    EBANDS =       -34.81817013
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.29381757 eV

  energy without entropy =      -13.28190140  energy(sigma->0) =      -13.28984552
  exchange ACFDT corr.  =        -0.01269039  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7274: real time      0.7343
    SETDIJ:  cpu time      1.2395: real time      1.2450
    TRIAL :  cpu time     40.4386: real time     40.8099
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1034: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     42.5106: real time     42.8953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1726069E+00  (-0.1734313E+00)
 number of electron      15.0000000 magnetization       0.0000034
 augmentation part       -0.1549917 magnetization       0.0000212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.03305038
  -exchange      EXHF   =        33.34207122
  -V(xc)+E(xc)   XCENC  =       -83.58062879
  PAW double counting   =      1240.90374415    -1139.92958917
  entropy T*S    EENTRO =        -0.01199235
  eigenvalues    EBANDS =       -35.35588455
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.46642452 eV

  energy without entropy =      -13.45443217  energy(sigma->0) =      -13.46242707
  exchange ACFDT corr.  =        -0.01270278  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7296
    SETDIJ:  cpu time      1.2415: real time      1.2469
    TRIAL :  cpu time     40.3608: real time     40.7296
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1019: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     42.4294: real time     42.8113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1552796E+00  (-0.1444505E+00)
 number of electron      15.0000000 magnetization      -0.0000034
 augmentation part       -0.1287158 magnetization       0.0000343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.04737973
  -exchange      EXHF   =        33.35345094
  -V(xc)+E(xc)   XCENC  =       -83.54983019
  PAW double counting   =      2650.87724884    -2549.88428609
  entropy T*S    EENTRO =        -0.01199332
  eigenvalues    EBANDS =       -35.55774473
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.62170415 eV

  energy without entropy =      -13.60971083  energy(sigma->0) =      -13.61770637
  exchange ACFDT corr.  =        -0.01268243  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7293
    SETDIJ:  cpu time      1.2420: real time      1.2477
    TRIAL :  cpu time     40.6288: real time     40.9917
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1030: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     42.6988: real time     43.0742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307731E+00  (-0.1202471E+00)
 number of electron      15.0000000 magnetization      -0.0000168
 augmentation part       -0.1059062 magnetization       0.0000456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.15188944
  -exchange      EXHF   =        33.36391116
  -V(xc)+E(xc)   XCENC  =       -83.52955634
  PAW double counting   =      5339.68354271    -5238.68105676
  entropy T*S    EENTRO =        -0.01195450
  eigenvalues    EBANDS =       -35.62426443
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.75247726 eV

  energy without entropy =      -13.74052276  energy(sigma->0) =      -13.74849243
  exchange ACFDT corr.  =        -0.01263047  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7293
    SETDIJ:  cpu time      1.2423: real time      1.2480
    TRIAL :  cpu time     40.6963: real time     41.0552
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1030: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     42.7664: real time     43.1381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095404E+00  (-0.9838119E-01)
 number of electron      15.0000000 magnetization      -0.0000385
 augmentation part       -0.0861578 magnetization       0.0000503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.23411651
  -exchange      EXHF   =        33.37016666
  -V(xc)+E(xc)   XCENC  =       -83.52123980
  PAW double counting   =      9711.00860233    -9610.00621445
  entropy T*S    EENTRO =        -0.01190250
  eigenvalues    EBANDS =       -35.66609054
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86201766 eV

  energy without entropy =      -13.85011517  energy(sigma->0) =      -13.85805016
  exchange ACFDT corr.  =        -0.01255839  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7296
    SETDIJ:  cpu time      1.2434: real time      1.2492
    TRIAL :  cpu time     39.4475: real time     39.8052
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1034: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     41.5194: real time     41.8900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8901063E-01  (-0.7639007E-01)
 number of electron      15.0000000 magnetization      -0.0000673
 augmentation part       -0.0686719 magnetization       0.0000465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.30054643
  -exchange      EXHF   =        33.37131529
  -V(xc)+E(xc)   XCENC  =       -83.52195117
  PAW double counting   =     16048.64060659   -15947.64535287
  entropy T*S    EENTRO =        -0.01184846
  eigenvalues    EBANDS =       -35.68202636
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.95102829 eV

  energy without entropy =      -13.93917983  energy(sigma->0) =      -13.94707880
  exchange ACFDT corr.  =        -0.01247843  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7299
    SETDIJ:  cpu time      1.2416: real time      1.2470
    TRIAL :  cpu time     39.5384: real time     39.8881
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1025: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time     41.6080: real time     41.9702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6818385E-01  (-0.5573505E-01)
 number of electron      15.0000000 magnetization      -0.0000996
 augmentation part       -0.0529049 magnetization       0.0000362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.34137877
  -exchange      EXHF   =        33.36870902
  -V(xc)+E(xc)   XCENC  =       -83.52687198
  PAW double counting   =     24536.34295858   -24435.35784127
  entropy T*S    EENTRO =        -0.01179558
  eigenvalues    EBANDS =       -35.69176842
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.01921214 eV

  energy without entropy =      -14.00741656  energy(sigma->0) =      -14.01528028
  exchange ACFDT corr.  =        -0.01239604  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7304
    SETDIJ:  cpu time      1.2433: real time      1.2488
    TRIAL :  cpu time     39.5548: real time     39.9071
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1023: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time     41.6262: real time     41.9912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4903072E-01  (-0.3820052E-01)
 number of electron      15.0000000 magnetization      -0.0001317
 augmentation part       -0.0388713 magnetization       0.0000206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.33904382
  -exchange      EXHF   =        33.36480576
  -V(xc)+E(xc)   XCENC  =       -83.53177366
  PAW double counting   =     35207.12921034   -35106.15363431
  entropy T*S    EENTRO =        -0.01174398
  eigenvalues    EBANDS =       -35.72484074
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.06824286 eV

  energy without entropy =      -14.05649888  energy(sigma->0) =      -14.06432820
  exchange ACFDT corr.  =        -0.01231253  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7247: real time      0.7308
    SETDIJ:  cpu time      1.2467: real time      1.2526
    TRIAL :  cpu time     39.6177: real time     39.9727
    CORREC:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1022: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time     41.6930: real time     42.0610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3305520E-01  (-0.2417435E-01)
 number of electron      15.0000000 magnetization      -0.0001617
 augmentation part       -0.0270282 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.32159444
  -exchange      EXHF   =        33.36171703
  -V(xc)+E(xc)   XCENC  =       -83.53449964
  PAW double counting   =     47712.95067118   -47611.98225141
  entropy T*S    EENTRO =        -0.01169459
  eigenvalues    EBANDS =       -35.76242597
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.10129806 eV

  energy without entropy =      -14.08960347  energy(sigma->0) =      -14.09739986
  exchange ACFDT corr.  =        -0.01222934  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7247: real time      0.7307
    SETDIJ:  cpu time      1.2423: real time      1.2478
    TRIAL :  cpu time     39.6604: real time     40.0162
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1026: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time     41.7316: real time     42.1002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2047145E-01  (-0.1381670E-01)
 number of electron      15.0000000 magnetization      -0.0001885
 augmentation part       -0.0177618 magnetization      -0.0000117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.32580435
  -exchange      EXHF   =        33.36015665
  -V(xc)+E(xc)   XCENC  =       -83.53522303
  PAW double counting   =     61074.74524210   -60973.78177224
  entropy T*S    EENTRO =        -0.01164745
  eigenvalues    EBANDS =       -35.77150322
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12176951 eV

  energy without entropy =      -14.11012206  energy(sigma->0) =      -14.11788703
  exchange ACFDT corr.  =        -0.01214851  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7300
    SETDIJ:  cpu time      1.2454: real time      1.2513
    TRIAL :  cpu time     39.4915: real time     39.8502
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1026: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time     41.5651: real time     41.9368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1139488E-01  (-0.7048662E-02)
 number of electron      15.0000000 magnetization      -0.0002115
 augmentation part       -0.0110687 magnetization      -0.0000227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.34663876
  -exchange      EXHF   =        33.35959870
  -V(xc)+E(xc)   XCENC  =       -83.53528574
  PAW double counting   =     73904.50954979   -73803.54962455
  entropy T*S    EENTRO =        -0.01160094
  eigenvalues    EBANDS =       -35.75794554
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13316439 eV

  energy without entropy =      -14.12156345  energy(sigma->0) =      -14.12929741
  exchange ACFDT corr.  =        -0.01207033  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7246: real time      0.7308
    SETDIJ:  cpu time      1.2426: real time      1.2487
    TRIAL :  cpu time     39.8595: real time     40.2169
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1028: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     41.9311: real time     42.3019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5624630E-02  (-0.3161593E-02)
 number of electron      15.0000000 magnetization      -0.0002309
 augmentation part       -0.0065984 magnetization      -0.0000289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36023065
  -exchange      EXHF   =        33.35929339
  -V(xc)+E(xc)   XCENC  =       -83.53574629
  PAW double counting   =     84943.45537153   -84842.49869771
  entropy T*S    EENTRO =        -0.01155441
  eigenvalues    EBANDS =       -35.74600751
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13878902 eV

  energy without entropy =      -14.12723461  energy(sigma->0) =      -14.13493755
  exchange ACFDT corr.  =        -0.01199415  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7301
    SETDIJ:  cpu time      1.2458: real time      1.2517
    TRIAL :  cpu time     39.6475: real time     40.0054
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1023: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     41.7213: real time     42.0930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2417546E-02  (-0.1226337E-02)
 number of electron      15.0000000 magnetization      -0.0002475
 augmentation part       -0.0038321 magnetization      -0.0000311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36092312
  -exchange      EXHF   =        33.35893880
  -V(xc)+E(xc)   XCENC  =       -83.53674245
  PAW double counting   =     93451.73552796   -93350.78184340
  entropy T*S    EENTRO =        -0.01150856
  eigenvalues    EBANDS =       -35.74343911
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14120657 eV

  energy without entropy =      -14.12969801  energy(sigma->0) =      -14.13737038
  exchange ACFDT corr.  =        -0.01192015  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7297
    SETDIJ:  cpu time      1.2442: real time      1.2500
    TRIAL :  cpu time     39.6347: real time     39.9915
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1022: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time     41.7069: real time     42.0763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8865476E-03  (-0.4249248E-03)
 number of electron      15.0000000 magnetization      -0.0002626
 augmentation part       -0.0022723 magnetization      -0.0000310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.35819996
  -exchange      EXHF   =        33.35863853
  -V(xc)+E(xc)   XCENC  =       -83.53782335
  PAW double counting   =     99310.01161963   -99209.06020985
  entropy T*S    EENTRO =        -0.01146418
  eigenvalues    EBANDS =       -35.74343872
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14209312 eV

  energy without entropy =      -14.13062894  energy(sigma->0) =      -14.13827172
  exchange ACFDT corr.  =        -0.01184975  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7299
    SETDIJ:  cpu time      1.2439: real time      1.2498
    TRIAL :  cpu time     39.7969: real time     40.1575
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1028: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     41.8684: real time     42.2433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2926402E-03  (-0.1655507E-03)
 number of electron      15.0000000 magnetization      -0.0002768
 augmentation part       -0.0015148 magnetization      -0.0000288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.35848450
  -exchange      EXHF   =        33.35854900
  -V(xc)+E(xc)   XCENC  =       -83.53857779
  PAW double counting   =    102847.88150851  -102746.93166793
  entropy T*S    EENTRO =        -0.01142156
  eigenvalues    EBANDS =       -35.74107802
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14238576 eV

  energy without entropy =      -14.13096419  energy(sigma->0) =      -14.13857857
  exchange ACFDT corr.  =        -0.01178388  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7294
    SETDIJ:  cpu time      1.2436: real time      1.2498
    TRIAL :  cpu time     39.6992: real time     40.0577
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1022: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time     41.7699: real time     42.1419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1209254E-03  (-0.1020001E-03)
 number of electron      15.0000000 magnetization      -0.0002903
 augmentation part       -0.0012547 magnetization      -0.0000257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36113234
  -exchange      EXHF   =        33.35867174
  -V(xc)+E(xc)   XCENC  =       -83.53895163
  PAW double counting   =    104646.32677732  -104545.37777585
  entropy T*S    EENTRO =        -0.01138072
  eigenvalues    EBANDS =       -35.73750351
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14250668 eV

  energy without entropy =      -14.13112596  energy(sigma->0) =      -14.13871311
  exchange ACFDT corr.  =        -0.01172237  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7303
    SETDIJ:  cpu time      1.2413: real time      1.2467
    TRIAL :  cpu time     39.6479: real time     40.0077
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1030: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     41.7180: real time     42.0905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8702584E-04  (-0.8512752E-04)
 number of electron      15.0000000 magnetization      -0.0003033
 augmentation part       -0.0012686 magnetization      -0.0000222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36348027
  -exchange      EXHF   =        33.35891324
  -V(xc)+E(xc)   XCENC  =       -83.53910187
  PAW double counting   =    105315.66542123  -105214.71668886
  entropy T*S    EENTRO =        -0.01134170
  eigenvalues    EBANDS =       -35.73510560
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14259371 eV

  energy without entropy =      -14.13125201  energy(sigma->0) =      -14.13881314
  exchange ACFDT corr.  =        -0.01166506  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7248: real time      0.7304
    SETDIJ:  cpu time      1.2439: real time      1.2500
    TRIAL :  cpu time     39.5056: real time     39.8659
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1033: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time     41.5792: real time     41.9523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7838446E-04  (-0.7182957E-04)
 number of electron      15.0000000 magnetization      -0.0003159
 augmentation part       -0.0014105 magnetization      -0.0000185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36465912
  -exchange      EXHF   =        33.35918193
  -V(xc)+E(xc)   XCENC  =       -83.53917481
  PAW double counting   =    105359.37471734  -105258.42611751
  entropy T*S    EENTRO =        -0.01130464
  eigenvalues    EBANDS =       -35.73410738
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14267209 eV

  energy without entropy =      -14.13136745  energy(sigma->0) =      -14.13890388
  exchange ACFDT corr.  =        -0.01161169  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7298
    SETDIJ:  cpu time      1.2444: real time      1.2504
    TRIAL :  cpu time     39.6645: real time     40.0222
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1028: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     41.7374: real time     42.1079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6763687E-04  (-0.5727821E-04)
 number of electron      15.0000000 magnetization      -0.0003280
 augmentation part       -0.0015946 magnetization      -0.0000157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36535834
  -exchange      EXHF   =        33.35943123
  -V(xc)+E(xc)   XCENC  =       -83.53923494
  PAW double counting   =    105112.38384693  -105011.43528811
  entropy T*S    EENTRO =        -0.01126964
  eigenvalues    EBANDS =       -35.73366102
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14273973 eV

  energy without entropy =      -14.13147009  energy(sigma->0) =      -14.13898318
  exchange ACFDT corr.  =        -0.01156213  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7302
    SETDIJ:  cpu time      1.2445: real time      1.2506
    TRIAL :  cpu time     39.5612: real time     39.9159
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1025: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time     41.6339: real time     42.0019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5438845E-04  (-0.4356593E-04)
 number of electron      15.0000000 magnetization      -0.0003394
 augmentation part       -0.0017735 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36626935
  -exchange      EXHF   =        33.35964972
  -V(xc)+E(xc)   XCENC  =       -83.53929257
  PAW double counting   =    104767.35945345  -104666.41086796
  entropy T*S    EENTRO =        -0.01123672
  eigenvalues    EBANDS =       -35.73302692
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14279412 eV

  energy without entropy =      -14.13155740  energy(sigma->0) =      -14.13904854
  exchange ACFDT corr.  =        -0.01151624  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7296
    SETDIJ:  cpu time      1.2455: real time      1.2510
    TRIAL :  cpu time     39.8041: real time     40.1641
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1027: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time     41.8775: real time     42.2502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4168059E-04  (-0.3240988E-04)
 number of electron      15.0000000 magnetization      -0.0003505
 augmentation part       -0.0019263 magnetization      -0.0000124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36741949
  -exchange      EXHF   =        33.35983951
  -V(xc)+E(xc)   XCENC  =       -83.53934203
  PAW double counting   =    104427.43384100  -104326.48519102
  entropy T*S    EENTRO =        -0.01120584
  eigenvalues    EBANDS =       -35.73215620
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14283580 eV

  energy without entropy =      -14.13162996  energy(sigma->0) =      -14.13910052
  exchange ACFDT corr.  =        -0.01147378  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7298
    SETDIJ:  cpu time      1.2363: real time      1.2417
    TRIAL :  cpu time     39.6143: real time     39.9734
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1030: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time     41.6789: real time     42.0506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3129078E-04  (-0.2415952E-04)
 number of electron      15.0000000 magnetization      -0.0003610
 augmentation part       -0.0020472 magnetization      -0.0000117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36852114
  -exchange      EXHF   =        33.36000535
  -V(xc)+E(xc)   XCENC  =       -83.53938066
  PAW double counting   =    104139.35109270  -104038.40249750
  entropy T*S    EENTRO =        -0.01117692
  eigenvalues    EBANDS =       -35.73118917
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14286709 eV

  energy without entropy =      -14.13169017  energy(sigma->0) =      -14.13914145
  exchange ACFDT corr.  =        -0.01143453  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7301
    SETDIJ:  cpu time      1.2462: real time      1.2518
    TRIAL :  cpu time     39.6661: real time     40.0212
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1031: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time     41.7411: real time     42.1089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2349686E-04  (-0.1831358E-04)
 number of electron      15.0000000 magnetization      -0.0003710
 augmentation part       -0.0021387 magnetization      -0.0000112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36935404
  -exchange      EXHF   =        33.36015126
  -V(xc)+E(xc)   XCENC  =       -83.53941111
  PAW double counting   =    103916.82108027  -103815.87252732
  entropy T*S    EENTRO =        -0.01114989
  eigenvalues    EBANDS =       -35.73048188
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14289059 eV

  energy without entropy =      -14.13174070  energy(sigma->0) =      -14.13917396
  exchange ACFDT corr.  =        -0.01139836  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7248: real time      0.7308
    SETDIJ:  cpu time      1.2453: real time      1.2508
    TRIAL :  cpu time     39.6081: real time     39.9547
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1020: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time     41.6818: real time     42.0414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1789899E-04  (-0.1416679E-04)
 number of electron      15.0000000 magnetization      -0.0003803
 augmentation part       -0.0022050 magnetization      -0.0000109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.36994568
  -exchange      EXHF   =        33.36027972
  -V(xc)+E(xc)   XCENC  =       -83.53943888
  PAW double counting   =    103756.52462457  -103655.57606977
  entropy T*S    EENTRO =        -0.01112469
  eigenvalues    EBANDS =       -35.73003771
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14290848 eV

  energy without entropy =      -14.13178379  energy(sigma->0) =      -14.13920025
  exchange ACFDT corr.  =        -0.01136483  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7296
    SETDIJ:  cpu time      1.2459: real time      1.2517
    TRIAL :  cpu time     39.5106: real time     39.8598
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1034: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     41.5857: real time     41.9475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1388602E-04  (-0.1117632E-04)
 number of electron      15.0000000 magnetization      -0.0003892
 augmentation part       -0.0022517 magnetization      -0.0000105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.37047366
  -exchange      EXHF   =        33.36039241
  -V(xc)+E(xc)   XCENC  =       -83.53946742
  PAW double counting   =    103648.77599317  -103547.82745714
  entropy T*S    EENTRO =        -0.01110125
  eigenvalues    EBANDS =       -35.72961420
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14292237 eV

  energy without entropy =      -14.13182112  energy(sigma->0) =      -14.13922195
  exchange ACFDT corr.  =        -0.01133397  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7303
    SETDIJ:  cpu time      1.2444: real time      1.2499
    TRIAL :  cpu time     39.6716: real time     40.0229
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1037: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time     41.7457: real time     42.1095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094080E-04  (-0.8925459E-05)
 number of electron      15.0000000 magnetization      -0.0003976
 augmentation part       -0.0022837 magnetization      -0.0000099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.37101468
  -exchange      EXHF   =        33.36049075
  -V(xc)+E(xc)   XCENC  =       -83.53949723
  PAW double counting   =    103581.02158502  -103480.07307285
  entropy T*S    EENTRO =        -0.01107946
  eigenvalues    EBANDS =       -35.72915223
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14293331 eV

  energy without entropy =      -14.13185385  energy(sigma->0) =      -14.13924016
  exchange ACFDT corr.  =        -0.01130541  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7299
    SETDIJ:  cpu time      1.2439: real time      1.2494
    TRIAL :  cpu time     39.6402: real time     39.9927
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     39.7962: real time     40.1391
    CHARGE:  cpu time      0.1034: real time      0.1045
    --------------------------------------------
      LOOP:  cpu time     81.5095: real time     82.2173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8700415E-05  (-0.7169981E-05)
 number of electron      15.0000000 magnetization      -0.0004055
 augmentation part       -0.0023053 magnetization      -0.0000092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.37151803
  -exchange      EXHF   =        33.36065115
  -V(xc)+E(xc)   XCENC  =       -83.53952707
  PAW double counting   =    103541.66186615  -103440.71338770
  entropy T*S    EENTRO =        -0.01105923
  eigenvalues    EBANDS =       -35.72870142
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14294201 eV

  energy without entropy =      -14.13188278  energy(sigma->0) =      -14.13925560
  exchange ACFDT corr.  =        -0.01127909  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.2242


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7937       2 -69.8720       3 -69.6815       4 -69.8723       5 -69.7935
 
 
 
 E-fermi :   3.3890     XC(G=0):  -5.1131     alpha+bet : -8.9779

 Fermi energy:         3.3889941977

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9293      1.00000
      2     -10.0479      1.00000
      3      -8.6093      1.00000
      4      -6.7359      1.00000
      5      -4.3164      1.00000
      6      -1.5610      1.00000
      7       1.6220      1.00000
      8       4.6712     -0.00000
      9       5.4149     -0.00000
     10       7.9348     -0.00000
     11       8.0089     -0.00000
     12      11.9766      0.00000
     13      12.1268      0.00000
     14      16.3055      0.00000
     15      16.4507      0.00000
     16      16.5050      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0957      1.00000
      2      -9.2122      1.00000
      3      -7.7707      1.00000
      4      -5.8859      1.00000
      5      -3.4517      1.00000
      6      -0.7142      1.00000
      7       2.4685      1.00000
      8       5.3862     -0.00000
      9       6.1079     -0.00000
     10       8.4843     -0.00000
     11       8.6422     -0.00000
     12       9.6855      0.00000
     13      10.2905      0.00000
     14      11.3888      0.00000
     15      12.4310      0.00000
     16      12.7613      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0957      1.00000
      2      -9.2122      1.00000
      3      -7.7707      1.00000
      4      -5.8859      1.00000
      5      -3.4517      1.00000
      6      -0.7142      1.00000
      7       2.4685      1.00000
      8       5.3862     -0.00000
      9       6.1079     -0.00000
     10       8.4848     -0.00000
     11       8.6418     -0.00000
     12       9.6856      0.00000
     13      10.2367      0.00000
     14      11.4743      0.00000
     15      12.7665      0.00000
     16      12.8551      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0957      1.00000
      2      -9.2122      1.00000
      3      -7.7707      1.00000
      4      -5.8858      1.00000
      5      -3.4517      1.00000
      6      -0.7142      1.00000
      7       2.4685      1.00000
      8       5.3863     -0.00000
      9       6.1079     -0.00000
     10       8.4850     -0.00000
     11       8.6428     -0.00000
     12       9.6860      0.00000
     13      10.2234      0.00000
     14      11.3845      0.00000
     15      12.5910      0.00000
     16      12.7270      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5922      1.00000
      2      -6.7005      1.00000
      3      -5.2524      1.00000
      4      -3.3403      1.00000
      5      -0.9120      1.00000
      6       1.6139      1.00000
      7       2.4808      1.00000
      8       3.4510      0.25479
      9       4.7717     -0.00000
     10       5.1446     -0.00000
     11       6.5507     -0.00000
     12       7.7016     -0.00000
     13       8.5233      0.00000
     14       8.9933      0.00000
     15      10.2920      0.00000
     16      10.5352      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5922      1.00000
      2      -6.7005      1.00000
      3      -5.2524      1.00000
      4      -3.3402      1.00000
      5      -0.9120      1.00000
      6       1.6139      1.00000
      7       2.4808      1.00000
      8       3.4510      0.25463
      9       4.7717     -0.00000
     10       5.1444     -0.00000
     11       6.5508     -0.00000
     12       7.7023     -0.00000
     13       8.2463      0.00000
     14       8.7477      0.00000
     15      10.6021      0.00000
     16      10.7289      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5922      1.00000
      2      -6.7005      1.00000
      3      -5.2524      1.00000
      4      -3.3402      1.00000
      5      -0.9120      1.00000
      6       1.6139      1.00000
      7       2.4808      1.00000
      8       3.4511      0.25455
      9       4.7717     -0.00000
     10       5.1445     -0.00000
     11       6.5508     -0.00000
     12       7.7016     -0.00000
     13       8.2203      0.00000
     14       8.8011      0.00000
     15      10.5311      0.00000
     16      10.8277      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4138      1.00000
      2      -3.4060      1.00000
      3      -2.5195      1.00000
      4      -2.5064      1.00000
      5      -1.3169      1.00000
      6      -0.9152      1.00000
      7       0.6745      1.00000
      8       1.4151      1.00000
      9       3.3926      0.47491
     10       3.5467      0.01392
     11       5.7166     -0.00000
     12       6.0580     -0.00000
     13       8.6127      0.00000
     14       8.8215      0.00000
     15      10.6637      0.00000
     16      11.2380      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4139      1.00000
      2      -3.4060      1.00000
      3      -2.5194      1.00000
      4      -2.5064      1.00000
      5      -1.3169      1.00000
      6      -0.9151      1.00000
      7       0.6745      1.00000
      8       1.4151      1.00000
      9       3.3926      0.47487
     10       3.5469      0.01366
     11       5.7166     -0.00000
     12       6.0581     -0.00000
     13       8.5177      0.00000
     14       8.8822      0.00000
     15      10.6175      0.00000
     16      11.3904      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4139      1.00000
      2      -3.4060      1.00000
      3      -2.5195      1.00000
      4      -2.5064      1.00000
      5      -1.3170      1.00000
      6      -0.9151      1.00000
      7       0.6745      1.00000
      8       1.4151      1.00000
      9       3.3926      0.47481
     10       3.5469      0.01343
     11       5.7166     -0.00000
     12       6.0581     -0.00000
     13       8.5758      0.00000
     14       8.7839      0.00000
     15      10.8371      0.00000
     16      11.2592      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4267      1.00000
      2      -7.5388      1.00000
      3      -6.0927      1.00000
      4      -4.1860      1.00000
      5      -1.7411      1.00000
      6       0.9544      1.00000
      7       3.9765     -0.00013
      8       6.0076     -0.00000
      9       6.4618     -0.00000
     10       7.1811     -0.00000
     11       7.3232     -0.00000
     12       7.4254     -0.00000
     13       7.7349      0.00000
     14       8.3643      0.00000
     15       8.8756      0.00000
     16       9.9589      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4267      1.00000
      2      -7.5388      1.00000
      3      -6.0927      1.00000
      4      -4.1860      1.00000
      5      -1.7411      1.00000
      6       0.9544      1.00000
      7       3.9764     -0.00013
      8       6.0077     -0.00000
      9       6.4610     -0.00000
     10       7.1811     -0.00000
     11       7.3239     -0.00000
     12       7.4252     -0.00000
     13       7.7116     -0.00000
     14       8.5600      0.00000
     15       9.3412      0.00000
     16       9.6252      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4267      1.00000
      2      -7.5388      1.00000
      3      -6.0927      1.00000
      4      -4.1859      1.00000
      5      -1.7411      1.00000
      6       0.9544      1.00000
      7       3.9765     -0.00013
      8       6.0076     -0.00000
      9       6.4613     -0.00000
     10       7.1811     -0.00000
     11       7.3235     -0.00000
     12       7.4254     -0.00000
     13       7.6519      0.00000
     14       8.5730      0.00000
     15       9.1602      0.00000
     16       9.6823      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0742      1.00000
      2      -4.1822      1.00000
      3      -2.7463      1.00000
      4      -0.8667      1.00000
      5      -0.0815      1.00000
      6       0.6737      1.00000
      7       1.6918      1.00000
      8       2.5574      1.00000
      9       4.1053     -0.00000
     10       4.3144     -0.00000
     11       4.8844     -0.00000
     12       5.7033     -0.00000
     13       6.6756      0.00000
     14       7.4036      0.00000
     15       7.4943      0.00000
     16       9.0339      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0742      1.00000
      2      -4.1822      1.00000
      3      -2.7463      1.00000
      4      -0.8667      1.00000
      5      -0.0815      1.00000
      6       0.6737      1.00000
      7       1.6919      1.00000
      8       2.5574      1.00000
      9       4.1053     -0.00000
     10       4.3144     -0.00000
     11       4.8845     -0.00000
     12       5.7030     -0.00000
     13       6.9110      0.00000
     14       7.3151      0.00000
     15       7.5358      0.00000
     16       8.7390      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0742      1.00000
      2      -4.1822      1.00000
      3      -2.7463      1.00000
      4      -0.8667      1.00000
      5      -0.0815      1.00000
      6       0.6737      1.00000
      7       1.6918      1.00000
      8       2.5575      1.00000
      9       4.1054     -0.00000
     10       4.3144     -0.00000
     11       4.8845     -0.00000
     12       5.7032     -0.00000
     13       6.6899      0.00000
     14       7.4365      0.00000
     15       7.5086      0.00000
     16       8.9165      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0742      1.00000
      2      -4.1822      1.00000
      3      -2.7463      1.00000
      4      -0.8667      1.00000
      5      -0.0815      1.00000
      6       0.6737      1.00000
      7       1.6919      1.00000
      8       2.5574      1.00000
      9       4.1053     -0.00000
     10       4.3144     -0.00000
     11       4.8844     -0.00000
     12       5.7032     -0.00000
     13       6.8864      0.00000
     14       7.2462      0.00000
     15       7.4948      0.00000
     16       8.8547      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0742      1.00000
      2      -4.1822      1.00000
      3      -2.7463      1.00000
      4      -0.8667      1.00000
      5      -0.0815      1.00000
      6       0.6737      1.00000
      7       1.6918      1.00000
      8       2.5575      1.00000
      9       4.1053     -0.00000
     10       4.3145     -0.00000
     11       4.8845     -0.00000
     12       5.7031     -0.00000
     13       6.6908      0.00000
     14       7.4405      0.00000
     15       7.4691      0.00000
     16       8.8735      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0742      1.00000
      2      -4.1822      1.00000
      3      -2.7463      1.00000
      4      -0.8667      1.00000
      5      -0.0815      1.00000
      6       0.6737      1.00000
      7       1.6918      1.00000
      8       2.5575      1.00000
      9       4.1053     -0.00000
     10       4.3145     -0.00000
     11       4.8844     -0.00000
     12       5.7032     -0.00000
     13       6.8546      0.00000
     14       7.3598      0.00000
     15       7.5156      0.00000
     16       8.9700      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8692      1.00000
      2      -0.8691      1.00000
      3      -0.8405      1.00000
      4      -0.0638      1.00000
      5       0.0010      1.00000
      6       0.0011      1.00000
      7       1.0632      1.00000
      8       1.0633      1.00000
      9       1.7610      1.00000
     10       2.6941      1.00001
     11       4.1325     -0.00000
     12       4.1325     -0.00000
     13       6.0320      0.00000
     14       6.0371      0.00000
     15       6.0642      0.00000
     16       7.9904      0.00000
 Fermi energy:         3.3889941977

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9294      1.00000
      2     -10.0482      1.00000
      3      -8.6094      1.00000
      4      -6.7359      1.00000
      5      -4.3164      1.00000
      6      -1.5613      1.00000
      7       1.6219      1.00000
      8       4.6711     -0.00000
      9       5.4149     -0.00000
     10       7.9347     -0.00000
     11       8.0089     -0.00000
     12      12.0184      0.00000
     13      12.0835      0.00000
     14      16.1229      0.00000
     15      16.5988      0.00000
     16      16.7862      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0959      1.00000
      2      -9.2125      1.00000
      3      -7.7708      1.00000
      4      -5.8859      1.00000
      5      -3.4517      1.00000
      6      -0.7144      1.00000
      7       2.4684      1.00000
      8       5.3861     -0.00000
      9       6.1079     -0.00000
     10       8.4848     -0.00000
     11       8.6422     -0.00000
     12       9.6840      0.00000
     13      10.2328      0.00000
     14      11.4307      0.00000
     15      12.5061      0.00000
     16      12.7995      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0959      1.00000
      2      -9.2125      1.00000
      3      -7.7708      1.00000
      4      -5.8859      1.00000
      5      -3.4518      1.00000
      6      -0.7144      1.00000
      7       2.4684      1.00000
      8       5.3861     -0.00000
      9       6.1079     -0.00000
     10       8.4841     -0.00000
     11       8.6421     -0.00000
     12       9.6836      0.00000
     13      10.2858      0.00000
     14      11.3875      0.00000
     15      12.5038      0.00000
     16      12.7959      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0959      1.00000
      2      -9.2125      1.00000
      3      -7.7708      1.00000
      4      -5.8859      1.00000
      5      -3.4518      1.00000
      6      -0.7144      1.00000
      7       2.4684      1.00000
      8       5.3861     -0.00000
      9       6.1079     -0.00000
     10       8.4851     -0.00000
     11       8.6423     -0.00000
     12       9.6840      0.00000
     13      10.2692      0.00000
     14      11.5225      0.00000
     15      12.3797      0.00000
     16      12.8257      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5924      1.00000
      2      -6.7008      1.00000
      3      -5.2525      1.00000
      4      -3.3402      1.00000
      5      -0.9120      1.00000
      6       1.6137      1.00000
      7       2.4806      1.00000
      8       3.4505      0.25630
      9       4.7715     -0.00000
     10       5.1446     -0.00000
     11       6.5508     -0.00000
     12       7.7014     -0.00000
     13       8.3572      0.00000
     14       8.7284      0.00000
     15      10.4283      0.00000
     16      10.8514      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5924      1.00000
      2      -6.7009      1.00000
      3      -5.2525      1.00000
      4      -3.3403      1.00000
      5      -0.9121      1.00000
      6       1.6137      1.00000
      7       2.4805      1.00000
      8       3.4504      0.25688
      9       4.7714     -0.00000
     10       5.1444     -0.00000
     11       6.5507     -0.00000
     12       7.7020     -0.00000
     13       8.2359      0.00000
     14       8.7863      0.00000
     15      10.5573      0.00000
     16      10.7595      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5924      1.00000
      2      -6.7009      1.00000
      3      -5.2525      1.00000
      4      -3.3403      1.00000
      5      -0.9121      1.00000
      6       1.6137      1.00000
      7       2.4805      1.00000
      8       3.4503      0.25733
      9       4.7714     -0.00000
     10       5.1442     -0.00000
     11       6.5506     -0.00000
     12       7.7024     -0.00000
     13       8.2506      0.00000
     14       8.7849      0.00000
     15      10.5982      0.00000
     16      10.7487      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4141      1.00000
      2      -3.4063      1.00000
      3      -2.5198      1.00000
      4      -2.5068      1.00000
      5      -1.3171      1.00000
      6      -0.9152      1.00000
      7       0.6746      1.00000
      8       1.4152      1.00000
      9       3.3928      0.47333
     10       3.5467      0.01385
     11       5.7165     -0.00000
     12       6.0577     -0.00000
     13       8.4689      0.00000
     14       8.8875      0.00000
     15      10.8721      0.00000
     16      11.3145      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4141      1.00000
      2      -3.4063      1.00000
      3      -2.5199      1.00000
      4      -2.5068      1.00000
      5      -1.3171      1.00000
      6      -0.9152      1.00000
      7       0.6747      1.00000
      8       1.4148      1.00000
      9       3.3923      0.47631
     10       3.5467      0.01376
     11       5.7162     -0.00000
     12       6.0577     -0.00000
     13       8.5976      0.00000
     14       8.7887      0.00000
     15      10.5660      0.00000
     16      11.4049      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4141      1.00000
      2      -3.4063      1.00000
      3      -2.5199      1.00000
      4      -2.5069      1.00000
      5      -1.3171      1.00000
      6      -0.9152      1.00000
      7       0.6746      1.00000
      8       1.4147      1.00000
      9       3.3923      0.47616
     10       3.5467      0.01372
     11       5.7163     -0.00000
     12       6.0578     -0.00000
     13       8.6176      0.00000
     14       8.8391      0.00000
     15      10.6105      0.00000
     16      11.2278      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4269      1.00000
      2      -7.5391      1.00000
      3      -6.0928      1.00000
      4      -4.1860      1.00000
      5      -1.7412      1.00000
      6       0.9541      1.00000
      7       3.9764     -0.00013
      8       6.0075     -0.00000
      9       6.4611     -0.00000
     10       7.1809     -0.00000
     11       7.3240     -0.00000
     12       7.4250     -0.00000
     13       7.6660      0.00000
     14       8.6171      0.00000
     15       9.0197      0.00000
     16       9.7967      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4269      1.00000
      2      -7.5392      1.00000
      3      -6.0928      1.00000
      4      -4.1860      1.00000
      5      -1.7412      1.00000
      6       0.9541      1.00000
      7       3.9763     -0.00013
      8       6.0076     -0.00000
      9       6.4603     -0.00000
     10       7.1808     -0.00000
     11       7.3246     -0.00000
     12       7.4248     -0.00000
     13       7.6449     -0.00000
     14       8.4405      0.00000
     15       9.6189      0.00000
     16       9.7943      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4269      1.00000
      2      -7.5391      1.00000
      3      -6.0928      1.00000
      4      -4.1860      1.00000
      5      -1.7412      1.00000
      6       0.9541      1.00000
      7       3.9763     -0.00013
      8       6.0074     -0.00000
      9       6.4602     -0.00000
     10       7.1808     -0.00000
     11       7.3230     -0.00000
     12       7.4248     -0.00000
     13       7.6083     -0.00000
     14       8.4640      0.00000
     15       8.9201      0.00000
     16       9.7947      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0745      1.00000
      2      -4.1825      1.00000
      3      -2.7464      1.00000
      4      -0.8667      1.00000
      5      -0.0817      1.00000
      6       0.6735      1.00000
      7       1.6918      1.00000
      8       2.5574      1.00000
      9       4.1052     -0.00000
     10       4.3143     -0.00000
     11       4.8843     -0.00000
     12       5.7029     -0.00000
     13       6.6805      0.00000
     14       7.3522      0.00000
     15       7.6833      0.00000
     16       9.6510      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0745      1.00000
      2      -4.1826      1.00000
      3      -2.7464      1.00000
      4      -0.8668      1.00000
      5      -0.0817      1.00000
      6       0.6734      1.00000
      7       1.6919      1.00000
      8       2.5571      1.00000
      9       4.1051     -0.00000
     10       4.3143     -0.00000
     11       4.8843     -0.00000
     12       5.7029     -0.00000
     13       6.7162      0.00000
     14       7.3704      0.00000
     15       7.8526      0.00000
     16       8.6181      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0745      1.00000
      2      -4.1825      1.00000
      3      -2.7464      1.00000
      4      -0.8668      1.00000
      5      -0.0817      1.00000
      6       0.6734      1.00000
      7       1.6918      1.00000
      8       2.5571      1.00000
      9       4.1050     -0.00000
     10       4.3143     -0.00000
     11       4.8843     -0.00000
     12       5.7029     -0.00000
     13       6.8590      0.00000
     14       7.2770      0.00000
     15       7.4503      0.00000
     16       9.3782      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0744      1.00000
      2      -4.1825      1.00000
      3      -2.7464      1.00000
      4      -0.8667      1.00000
      5      -0.0817      1.00000
      6       0.6734      1.00000
      7       1.6918      1.00000
      8       2.5574      1.00000
      9       4.1052     -0.00000
     10       4.3143     -0.00000
     11       4.8843     -0.00000
     12       5.7028     -0.00000
     13       6.9589      0.00000
     14       7.0883      0.00000
     15       7.5423      0.00000
     16       9.7004      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0745      1.00000
      2      -4.1826      1.00000
      3      -2.7464      1.00000
      4      -0.8668      1.00000
      5      -0.0817      1.00000
      6       0.6734      1.00000
      7       1.6918      1.00000
      8       2.5571      1.00000
      9       4.1051     -0.00000
     10       4.3144     -0.00000
     11       4.8843     -0.00000
     12       5.7028     -0.00000
     13       6.7058      0.00000
     14       7.4134      0.00000
     15       7.5459      0.00000
     16       8.8118      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0745      1.00000
      2      -4.1825      1.00000
      3      -2.7464      1.00000
      4      -0.8667      1.00000
      5      -0.0817      1.00000
      6       0.6734      1.00000
      7       1.6918      1.00000
      8       2.5571      1.00000
      9       4.1051     -0.00000
     10       4.3144     -0.00000
     11       4.8843     -0.00000
     12       5.7029     -0.00000
     13       6.9242      0.00000
     14       7.2131      0.00000
     15       7.5145      0.00000
     16       8.8766      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8693      1.00000
      2      -0.8693      1.00000
      3      -0.8408      1.00000
      4      -0.0642      1.00000
      5       0.0006      1.00000
      6       0.0008      1.00000
      7       1.0631      1.00000
      8       1.0632      1.00000
      9       1.7610      1.00000
     10       2.6944      1.00001
     11       4.1322     -0.00000
     12       4.1324     -0.00000
     13       6.0032      0.00000
     14       6.0118      0.00000
     15       6.1646      0.00000
     16       7.9157      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.764  23.489  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.007   0.000
 13.764  23.489   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.003 -62.485  -0.000  -0.087  -0.000   0.000  -0.023   0.000
-62.485  33.370   0.000   0.037   0.000  -0.000   0.014  -0.000
 -0.000   0.000   2.093  -0.000   0.000  -0.325   0.000  -0.000
 -0.087   0.037  -0.000   1.667   0.000   0.000  -0.256  -0.000
 -0.000   0.000   0.000   0.000   2.093  -0.000  -0.000  -0.325
  0.000  -0.000  -0.325   0.000  -0.000   0.051  -0.000   0.000
 -0.023   0.014   0.000  -0.256  -0.000  -0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.325   0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.018   0.010  -0.000   0.001   0.000   0.000  -0.000  -0.000
  0.010  -0.006   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.001  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     32.7512: real time     32.9982
    FORNL :  cpu time      0.3795: real time      0.3849
    FORCOR:  cpu time      1.9640: real time      1.9752
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.616E-03 0.628E-04 0.183E+03   0.436E-13 0.276E-13 -.182E+03   0.677E-03 0.149E-04 -.125E+01
   0.423E-03 -.857E-03 0.905E+02   -.299E-14 0.229E-14 -.913E+02   -.487E-03 0.814E-03 0.727E+00
   -.498E-03 0.363E-03 0.594E-04   -.135E-12 -.815E-13 0.581E-11   0.669E-03 -.447E-03 -.688E-04
   -.426E-03 0.192E-03 -.905E+02   0.132E-12 0.810E-13 0.913E+02   0.484E-03 -.268E-03 -.726E+00
   0.582E-03 -.411E-04 -.183E+03   -.476E-13 -.263E-13 0.182E+03   -.636E-03 -.473E-05 0.125E+01
 -----------------------------------------------------------------------------------------------
   -.568E-03 -.289E-03 -.107E-02   -.971E-14 0.313E-14 -.568E-13   0.707E-03 0.108E-03 0.915E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000017      0.000114     -0.025954
      0.00000      0.00000      2.33311        -0.000087     -0.000025     -0.116384
      1.42873      0.82488      4.66621         0.000128     -0.000041      0.000060
      2.85746      1.64976      6.99932         0.000019     -0.000036      0.116605
      0.00000      0.00000      9.33242        -0.000077     -0.000012      0.025672
 -----------------------------------------------------------------------------------
    total drift:                                0.000159     -0.000175     -0.000125


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14294201 eV

  energy  without entropy=      -14.13188278  energy(sigma->0) =      -14.13925560
 


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


    POTLOK:  cpu time      1.9710: real time      1.9825


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.688E-03   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      1.2292: real time      1.5112
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0228: real time      0.0229
    POTLOK:  cpu time      1.9687: real time      1.9810
    EDDIAG:  cpu time     40.1244: real time     40.4708
    CHARGE:  cpu time      0.1130: real time      0.1142
 writing wavefunctions
     LOOP+:  cpu time   1293.9558: real time   1305.8849


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


    POTLOK:  cpu time      0.7242: real time      0.7300
    SETDIJ:  cpu time      1.2440: real time      1.2501
    TRIAL :  cpu time     40.3291: real time     40.6751
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1133: real time      0.1145
    --------------------------------------------
      LOOP:  cpu time     42.4151: real time     42.7747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6122704E-05  (-0.4288674E-03)
 number of electron      15.0000000 magnetization      -0.0004510
 augmentation part       -0.0023747 magnetization      -0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917911
  -Hartree energ DENC   =      -703.79997402
  -exchange      EXHF   =        33.36014630
  -V(xc)+E(xc)   XCENC  =       -83.53997840
  PAW double counting   =    103537.03638066  -103436.08805718
  entropy T*S    EENTRO =        -0.01096585
  eigenvalues    EBANDS =       -35.56104057
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14293943 eV

  energy without entropy =      -14.13197359  energy(sigma->0) =      -14.13928415
  exchange ACFDT corr.  =        -0.01117328  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7292
    SETDIJ:  cpu time      1.2447: real time      1.2504
    TRIAL :  cpu time     40.8043: real time     41.1556
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1129: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time     42.8876: real time     43.2517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2299791E-03  (-0.2855597E-03)
 number of electron      15.0000000 magnetization      -0.0004544
 augmentation part       -0.0023790 magnetization      -0.0000072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917911
  -Hartree energ DENC   =      -703.62179436
  -exchange      EXHF   =        33.35974738
  -V(xc)+E(xc)   XCENC  =       -83.54013764
  PAW double counting   =    103532.25988841  -103431.31154361
  entropy T*S    EENTRO =        -0.01096076
  eigenvalues    EBANDS =       -35.73892709
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14316941 eV

  energy without entropy =      -14.13220865  energy(sigma->0) =      -14.13951583
  exchange ACFDT corr.  =        -0.01116064  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7291
    SETDIJ:  cpu time      1.2455: real time      1.2514
    TRIAL :  cpu time     40.1853: real time     40.5293
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.2712: real time     42.6283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2012258E-03  (-0.1358340E-03)
 number of electron      15.0000000 magnetization      -0.0004581
 augmentation part       -0.0023835 magnetization      -0.0000065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917911
  -Hartree energ DENC   =      -703.55616008
  -exchange      EXHF   =        33.35960556
  -V(xc)+E(xc)   XCENC  =       -83.54019210
  PAW double counting   =    103526.49971859  -103425.55139079
  entropy T*S    EENTRO =        -0.01096653
  eigenvalues    EBANDS =       -35.80455440
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14337064 eV

  energy without entropy =      -14.13240411  energy(sigma->0) =      -14.13971513
  exchange ACFDT corr.  =        -0.01115733  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7297
    SETDIJ:  cpu time      1.2442: real time      1.2506
    TRIAL :  cpu time     40.7701: real time     41.1152
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1138: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     42.8537: real time     43.2121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9084032E-04  (-0.9322650E-04)
 number of electron      15.0000000 magnetization      -0.0004618
 augmentation part       -0.0023862 magnetization      -0.0000058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917911
  -Hartree energ DENC   =      -703.63299069
  -exchange      EXHF   =        33.35976970
  -V(xc)+E(xc)   XCENC  =       -83.54012503
  PAW double counting   =    103521.99490136  -103421.04659852
  entropy T*S    EENTRO =        -0.01097091
  eigenvalues    EBANDS =       -35.72801512
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14346148 eV

  energy without entropy =      -14.13249057  energy(sigma->0) =      -14.13980451
  exchange ACFDT corr.  =        -0.01116455  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7299
    SETDIJ:  cpu time      1.2482: real time      1.2537
    TRIAL :  cpu time     40.5799: real time     40.9254
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     42.6686: real time     43.0270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5344338E-04  (-0.3302535E-04)
 number of electron      15.0000000 magnetization      -0.0004653
 augmentation part       -0.0023871 magnetization      -0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917911
  -Hartree energ DENC   =      -703.70642263
  -exchange      EXHF   =        33.35987682
  -V(xc)+E(xc)   XCENC  =       -83.54007747
  PAW double counting   =    103520.50691250  -103419.55859590
  entropy T*S    EENTRO =        -0.01096724
  eigenvalues    EBANDS =       -35.65480070
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14351492 eV

  energy without entropy =      -14.13254768  energy(sigma->0) =      -14.13985917
  exchange ACFDT corr.  =        -0.01116877  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7295
    SETDIJ:  cpu time      1.2409: real time      1.2466
    TRIAL :  cpu time     40.7145: real time     41.0630
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1141: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.7950: real time     43.1563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2531880E-04  (-0.2276536E-04)
 number of electron      15.0000000 magnetization      -0.0004688
 augmentation part       -0.0023871 magnetization      -0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917911
  -Hartree energ DENC   =      -703.69641967
  -exchange      EXHF   =        33.35976410
  -V(xc)+E(xc)   XCENC  =       -83.54011937
  PAW double counting   =    103521.64054678  -103420.69224624
  entropy T*S    EENTRO =        -0.01096018
  eigenvalues    EBANDS =       -35.66466195
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14354024 eV

  energy without entropy =      -14.13258006  energy(sigma->0) =      -14.13988685
  exchange ACFDT corr.  =        -0.01116326  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7283
    SETDIJ:  cpu time      1.2477: real time      1.2535
    TRIAL :  cpu time     40.8375: real time     41.1864
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1137: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time     42.9231: real time     43.2847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329459E-04  (-0.1229555E-04)
 number of electron      15.0000000 magnetization      -0.0004724
 augmentation part       -0.0023869 magnetization      -0.0000037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917911
  -Hartree energ DENC   =      -703.64917395
  -exchange      EXHF   =        33.35958379
  -V(xc)+E(xc)   XCENC  =       -83.54019115
  PAW double counting   =    103523.82695435  -103422.87864305
  entropy T*S    EENTRO =        -0.01095583
  eigenvalues    EBANDS =       -35.71168670
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14355354 eV

  energy without entropy =      -14.13259771  energy(sigma->0) =      -14.13990159
  exchange ACFDT corr.  =        -0.01115401  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7289
    SETDIJ:  cpu time      1.2446: real time      1.2502
    TRIAL :  cpu time     40.6946: real time     41.0404
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.1500: real time     40.4913
    CHARGE:  cpu time      0.1128: real time      0.1139
    --------------------------------------------
      LOOP:  cpu time     82.9269: real time     83.6268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8569390E-05  (-0.6071682E-05)
 number of electron      15.0000000 magnetization      -0.0004761
 augmentation part       -0.0023866 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.87917911
  -Hartree energ DENC   =      -703.62944496
  -exchange      EXHF   =        33.35955208
  -V(xc)+E(xc)   XCENC  =       -83.54022197
  PAW double counting   =    103525.81637982  -103424.86805671
  entropy T*S    EENTRO =        -0.01095469
  eigenvalues    EBANDS =       -35.73133790
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14356210 eV

  energy without entropy =      -14.13260742  energy(sigma->0) =      -14.13991054
  exchange ACFDT corr.  =        -0.01114824  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9698


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7905       2 -69.8735       3 -69.6818       4 -69.8736       5 -69.7928
 
 
 
 E-fermi :   3.3871     XC(G=0):  -5.1133     alpha+bet : -8.9779

 Fermi energy:         3.3871176268

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9257      1.00000
      2     -10.0523      1.00000
      3      -8.6109      1.00000
      4      -6.7322      1.00000
      5      -4.3182      1.00000
      6      -1.5607      1.00000
      7       1.6179      1.00000
      8       4.6718     -0.00000
      9       5.4151     -0.00000
     10       7.9348     -0.00000
     11       8.0081     -0.00000
     12      11.9003      0.00000
     13      12.2013      0.00000
     14      16.0572      0.00000
     15      16.3384      0.00000
     16      16.7784      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0921      1.00000
      2      -9.2165      1.00000
      3      -7.7722      1.00000
      4      -5.8821      1.00000
      5      -3.4535      1.00000
      6      -0.7138      1.00000
      7       2.4645      1.00000
      8       5.3867     -0.00000
      9       6.1081     -0.00000
     10       8.4817     -0.00000
     11       8.6415     -0.00000
     12       9.6813      0.00000
     13      10.2036      0.00000
     14      11.3706      0.00000
     15      12.5180      0.00000
     16      12.7830      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0921      1.00000
      2      -9.2165      1.00000
      3      -7.7722      1.00000
      4      -5.8821      1.00000
      5      -3.4535      1.00000
      6      -0.7138      1.00000
      7       2.4645      1.00000
      8       5.3867     -0.00000
      9       6.1081     -0.00000
     10       8.4817     -0.00000
     11       8.6415     -0.00000
     12       9.6814      0.00000
     13      10.2074      0.00000
     14      11.4038      0.00000
     15      12.7229      0.00000
     16      12.9609      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0921      1.00000
      2      -9.2165      1.00000
      3      -7.7722      1.00000
      4      -5.8821      1.00000
      5      -3.4535      1.00000
      6      -0.7138      1.00000
      7       2.4645      1.00000
      8       5.3867     -0.00000
      9       6.1081     -0.00000
     10       8.4817     -0.00000
     11       8.6415     -0.00000
     12       9.6813      0.00000
     13      10.2043      0.00000
     14      11.3711      0.00000
     15      12.5212      0.00000
     16      12.8280      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5885      1.00000
      2      -6.7049      1.00000
      3      -5.2541      1.00000
      4      -3.3364      1.00000
      5      -0.9138      1.00000
      6       1.6145      1.00000
      7       2.4840      1.00000
      8       3.4471      0.25331
      9       4.7693     -0.00000
     10       5.1404     -0.00000
     11       6.5546     -0.00000
     12       7.6978     -0.00000
     13       8.2169     -0.00000
     14       8.7225     -0.00000
     15      10.5411      0.00000
     16      10.8607      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5885      1.00000
      2      -6.7049      1.00000
      3      -5.2541      1.00000
      4      -3.3364      1.00000
      5      -0.9138      1.00000
      6       1.6145      1.00000
      7       2.4840      1.00000
      8       3.4471      0.25323
      9       4.7693     -0.00000
     10       5.1405     -0.00000
     11       6.5547     -0.00000
     12       7.6978     -0.00000
     13       8.2165     -0.00000
     14       8.7221     -0.00000
     15      10.5335      0.00000
     16      10.8540      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5885      1.00000
      2      -6.7049      1.00000
      3      -5.2541      1.00000
      4      -3.3364      1.00000
      5      -0.9138      1.00000
      6       1.6145      1.00000
      7       2.4840      1.00000
      8       3.4471      0.25317
      9       4.7693     -0.00000
     10       5.1405     -0.00000
     11       6.5547     -0.00000
     12       7.6978     -0.00000
     13       8.2165     -0.00000
     14       8.7222     -0.00000
     15      10.5531      0.00000
     16      10.8797      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4103      1.00000
      2      -3.4017      1.00000
      3      -2.5254      1.00000
      4      -2.5092      1.00000
      5      -1.3191      1.00000
      6      -0.9162      1.00000
      7       0.6785      1.00000
      8       1.4183      1.00000
      9       3.3906      0.48036
     10       3.5449      0.01059
     11       5.7174     -0.00000
     12       6.0578     -0.00000
     13       8.4141     -0.00000
     14       8.8927      0.00000
     15      10.5750      0.00000
     16      11.3567      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4103      1.00000
      2      -3.4017      1.00000
      3      -2.5254      1.00000
      4      -2.5092      1.00000
      5      -1.3191      1.00000
      6      -0.9162      1.00000
      7       0.6785      1.00000
      8       1.4183      1.00000
      9       3.3905      0.48047
     10       3.5449      0.01050
     11       5.7174     -0.00000
     12       6.0578     -0.00000
     13       8.4126     -0.00000
     14       8.8925      0.00000
     15      10.6041      0.00000
     16      11.4296      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4103      1.00000
      2      -3.4017      1.00000
      3      -2.5254      1.00000
      4      -2.5092      1.00000
      5      -1.3191      1.00000
      6      -0.9162      1.00000
      7       0.6785      1.00000
      8       1.4183      1.00000
      9       3.3906      0.48044
     10       3.5449      0.01045
     11       5.7174     -0.00000
     12       6.0578     -0.00000
     13       8.4132     -0.00000
     14       8.8946      0.00000
     15      10.6194      0.00000
     16      11.3385      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4231      1.00000
      2      -7.5432      1.00000
      3      -6.0943      1.00000
      4      -4.1821      1.00000
      5      -1.7429      1.00000
      6       0.9547      1.00000
      7       3.9734     -0.00013
      8       6.0092     -0.00000
      9       6.4601     -0.00000
     10       7.1783     -0.00000
     11       7.3240     -0.00000
     12       7.4172     -0.00000
     13       7.5996     -0.00000
     14       8.3731     -0.00000
     15       8.8027      0.00000
     16      10.0761      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4231      1.00000
      2      -7.5432      1.00000
      3      -6.0943      1.00000
      4      -4.1821      1.00000
      5      -1.7429      1.00000
      6       0.9547      1.00000
      7       3.9734     -0.00013
      8       6.0092     -0.00000
      9       6.4601     -0.00000
     10       7.1783     -0.00000
     11       7.3241     -0.00000
     12       7.4172     -0.00000
     13       7.5984     -0.00000
     14       8.4131     -0.00000
     15       8.8040      0.00000
     16      10.0910      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4231      1.00000
      2      -7.5432      1.00000
      3      -6.0943      1.00000
      4      -4.1821      1.00000
      5      -1.7429      1.00000
      6       0.9547      1.00000
      7       3.9734     -0.00013
      8       6.0092     -0.00000
      9       6.4601     -0.00000
     10       7.1783     -0.00000
     11       7.3240     -0.00000
     12       7.4172     -0.00000
     13       7.5987     -0.00000
     14       8.3935     -0.00000
     15       8.7978      0.00000
     16      10.0835      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0705      1.00000
      2      -4.1866      1.00000
      3      -2.7481      1.00000
      4      -0.8631      1.00000
      5      -0.0772      1.00000
      6       0.6696      1.00000
      7       1.6899      1.00000
      8       2.5557      1.00000
      9       4.1063     -0.00000
     10       4.3172     -0.00000
     11       4.8874     -0.00000
     12       5.6998     -0.00000
     13       6.6171     -0.00000
     14       7.3855     -0.00000
     15       7.5346     -0.00000
     16       8.9326      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0705      1.00000
      2      -4.1866      1.00000
      3      -2.7481      1.00000
      4      -0.8631      1.00000
      5      -0.0772      1.00000
      6       0.6696      1.00000
      7       1.6899      1.00000
      8       2.5557      1.00000
      9       4.1063     -0.00000
     10       4.3172     -0.00000
     11       4.8874     -0.00000
     12       5.6998     -0.00000
     13       6.6162     -0.00000
     14       7.3860     -0.00000
     15       7.5370     -0.00000
     16       8.9002      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0705      1.00000
      2      -4.1866      1.00000
      3      -2.7481      1.00000
      4      -0.8631      1.00000
      5      -0.0772      1.00000
      6       0.6696      1.00000
      7       1.6899      1.00000
      8       2.5558      1.00000
      9       4.1063     -0.00000
     10       4.3172     -0.00000
     11       4.8874     -0.00000
     12       5.6998     -0.00000
     13       6.6172     -0.00000
     14       7.3855     -0.00000
     15       7.5365     -0.00000
     16       8.9357      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0705      1.00000
      2      -4.1866      1.00000
      3      -2.7481      1.00000
      4      -0.8631      1.00000
      5      -0.0772      1.00000
      6       0.6696      1.00000
      7       1.6899      1.00000
      8       2.5557      1.00000
      9       4.1063     -0.00000
     10       4.3172     -0.00000
     11       4.8874     -0.00000
     12       5.6998     -0.00000
     13       6.6193     -0.00000
     14       7.3856     -0.00000
     15       7.5364     -0.00000
     16       8.8874      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0705      1.00000
      2      -4.1866      1.00000
      3      -2.7481      1.00000
      4      -0.8631      1.00000
      5      -0.0772      1.00000
      6       0.6696      1.00000
      7       1.6899      1.00000
      8       2.5558      1.00000
      9       4.1063     -0.00000
     10       4.3172     -0.00000
     11       4.8874     -0.00000
     12       5.6998     -0.00000
     13       6.6161     -0.00000
     14       7.3848     -0.00000
     15       7.5367     -0.00000
     16       8.9138      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0705      1.00000
      2      -4.1866      1.00000
      3      -2.7481      1.00000
      4      -0.8631      1.00000
      5      -0.0772      1.00000
      6       0.6696      1.00000
      7       1.6899      1.00000
      8       2.5557      1.00000
      9       4.1063     -0.00000
     10       4.3172     -0.00000
     11       4.8874     -0.00000
     12       5.6998     -0.00000
     13       6.6175     -0.00000
     14       7.3874     -0.00000
     15       7.5395     -0.00000
     16       8.9921      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8670      1.00000
      2      -0.8642      1.00000
      3      -0.8362      1.00000
      4      -0.0647      1.00000
      5      -0.0052      1.00000
      6      -0.0044      1.00000
      7       1.0588      1.00000
      8       1.0639      1.00000
      9       1.7604      1.00000
     10       2.6981      1.00001
     11       4.1335     -0.00000
     12       4.1378     -0.00000
     13       5.9964     -0.00000
     14       5.9976     -0.00000
     15       6.0302     -0.00000
     16       8.0856     -0.00000
 Fermi energy:         3.3871176268

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9259      1.00000
      2     -10.0525      1.00000
      3      -8.6110      1.00000
      4      -6.7323      1.00000
      5      -4.3184      1.00000
      6      -1.5609      1.00000
      7       1.6177      1.00000
      8       4.6717     -0.00000
      9       5.4151     -0.00000
     10       7.9347     -0.00000
     11       8.0081     -0.00000
     12      11.9001      0.00000
     13      12.2010      0.00000
     14      16.0587      0.00000
     15      16.4557      0.00000
     16      16.9513      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0923      1.00000
      2      -9.2168      1.00000
      3      -7.7724      1.00000
      4      -5.8822      1.00000
      5      -3.4537      1.00000
      6      -0.7140      1.00000
      7       2.4644      1.00000
      8       5.3866     -0.00000
      9       6.1081     -0.00000
     10       8.4816     -0.00000
     11       8.6414     -0.00000
     12       9.6812      0.00000
     13      10.2036      0.00000
     14      11.3718      0.00000
     15      12.5251      0.00000
     16      12.8603      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0923      1.00000
      2      -9.2168      1.00000
      3      -7.7724      1.00000
      4      -5.8823      1.00000
      5      -3.4537      1.00000
      6      -0.7140      1.00000
      7       2.4644      1.00000
      8       5.3866     -0.00000
      9       6.1081     -0.00000
     10       8.4816     -0.00000
     11       8.6414     -0.00000
     12       9.6811      0.00000
     13      10.2031      0.00000
     14      11.3705      0.00000
     15      12.5305      0.00000
     16      12.8558      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0923      1.00000
      2      -9.2168      1.00000
      3      -7.7724      1.00000
      4      -5.8823      1.00000
      5      -3.4537      1.00000
      6      -0.7140      1.00000
      7       2.4644      1.00000
      8       5.3866     -0.00000
      9       6.1081     -0.00000
     10       8.4816     -0.00000
     11       8.6414     -0.00000
     12       9.6811      0.00000
     13      10.2028      0.00000
     14      11.3709      0.00000
     15      12.5326      0.00000
     16      12.8725      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5887      1.00000
      2      -6.7052      1.00000
      3      -5.2542      1.00000
      4      -3.3366      1.00000
      5      -0.9140      1.00000
      6       1.6144      1.00000
      7       2.4838      1.00000
      8       3.4466      0.25504
      9       4.7691     -0.00000
     10       5.1403     -0.00000
     11       6.5545     -0.00000
     12       7.6977     -0.00000
     13       8.2166     -0.00000
     14       8.7219     -0.00000
     15      10.5475      0.00000
     16      10.8736      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5887      1.00000
      2      -6.7052      1.00000
      3      -5.2542      1.00000
      4      -3.3366      1.00000
      5      -0.9140      1.00000
      6       1.6143      1.00000
      7       2.4837      1.00000
      8       3.4465      0.25542
      9       4.7691     -0.00000
     10       5.1403     -0.00000
     11       6.5544     -0.00000
     12       7.6977     -0.00000
     13       8.2165     -0.00000
     14       8.7225     -0.00000
     15      10.5379      0.00000
     16      10.8568      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5887      1.00000
      2      -6.7052      1.00000
      3      -5.2542      1.00000
      4      -3.3366      1.00000
      5      -0.9140      1.00000
      6       1.6143      1.00000
      7       2.4837      1.00000
      8       3.4465      0.25567
      9       4.7690     -0.00000
     10       5.1403     -0.00000
     11       6.5544     -0.00000
     12       7.6977     -0.00000
     13       8.2165     -0.00000
     14       8.7220     -0.00000
     15      10.5561      0.00000
     16      10.8747      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4106      1.00000
      2      -3.4019      1.00000
      3      -2.5258      1.00000
      4      -2.5096      1.00000
      5      -1.3193      1.00000
      6      -0.9164      1.00000
      7       0.6784      1.00000
      8       1.4181      1.00000
      9       3.3903      0.48071
     10       3.5447      0.01076
     11       5.7172     -0.00000
     12       6.0576     -0.00000
     13       8.4138     -0.00000
     14       8.8979      0.00000
     15      10.6669      0.00000
     16      11.3895      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4106      1.00000
      2      -3.4019      1.00000
      3      -2.5258      1.00000
      4      -2.5096      1.00000
      5      -1.3193      1.00000
      6      -0.9164      1.00000
      7       0.6785      1.00000
      8       1.4179      1.00000
      9       3.3901      0.48212
     10       3.5447      0.01075
     11       5.7171     -0.00000
     12       6.0576     -0.00000
     13       8.4128     -0.00000
     14       8.8947      0.00000
     15      10.5492      0.00000
     16      11.2709      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4106      1.00000
      2      -3.4019      1.00000
      3      -2.5258      1.00000
      4      -2.5097      1.00000
      5      -1.3193      1.00000
      6      -0.9164      1.00000
      7       0.6785      1.00000
      8       1.4179      1.00000
      9       3.3901      0.48207
     10       3.5447      0.01073
     11       5.7171     -0.00000
     12       6.0576     -0.00000
     13       8.4130     -0.00000
     14       8.8930      0.00000
     15      10.6050      0.00000
     16      11.2071      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4233      1.00000
      2      -7.5435      1.00000
      3      -6.0945      1.00000
      4      -4.1823      1.00000
      5      -1.7431      1.00000
      6       0.9545      1.00000
      7       3.9732     -0.00013
      8       6.0090     -0.00000
      9       6.4598     -0.00000
     10       7.1779     -0.00000
     11       7.3240     -0.00000
     12       7.4168     -0.00000
     13       7.5987     -0.00000
     14       8.3929     -0.00000
     15       8.7646      0.00000
     16      10.1079      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4233      1.00000
      2      -7.5435      1.00000
      3      -6.0945      1.00000
      4      -4.1823      1.00000
      5      -1.7432      1.00000
      6       0.9545      1.00000
      7       3.9732     -0.00013
      8       6.0090     -0.00000
      9       6.4598     -0.00000
     10       7.1779     -0.00000
     11       7.3240     -0.00000
     12       7.4168     -0.00000
     13       7.5983     -0.00000
     14       8.3800     -0.00000
     15       8.9834      0.00000
     16      10.0984      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4233      1.00000
      2      -7.5435      1.00000
      3      -6.0945      1.00000
      4      -4.1823      1.00000
      5      -1.7431      1.00000
      6       0.9545      1.00000
      7       3.9732     -0.00013
      8       6.0090     -0.00000
      9       6.4598     -0.00000
     10       7.1779     -0.00000
     11       7.3239     -0.00000
     12       7.4168     -0.00000
     13       7.5984     -0.00000
     14       8.3562     -0.00000
     15       8.7326     -0.00000
     16      10.0861      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0707      1.00000
      2      -4.1869      1.00000
      3      -2.7482      1.00000
      4      -0.8633      1.00000
      5      -0.0774      1.00000
      6       0.6692      1.00000
      7       1.6897      1.00000
      8       2.5555      1.00000
      9       4.1061     -0.00000
     10       4.3170     -0.00000
     11       4.8872     -0.00000
     12       5.6995     -0.00000
     13       6.6159     -0.00000
     14       7.3839     -0.00000
     15       7.5400     -0.00000
     16       9.4287      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0707      1.00000
      2      -4.1870      1.00000
      3      -2.7483      1.00000
      4      -0.8633      1.00000
      5      -0.0774      1.00000
      6       0.6692      1.00000
      7       1.6896      1.00000
      8       2.5555      1.00000
      9       4.1061     -0.00000
     10       4.3170     -0.00000
     11       4.8872     -0.00000
     12       5.6995     -0.00000
     13       6.6160     -0.00000
     14       7.3841     -0.00000
     15       7.5473     -0.00000
     16       8.9255      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0707      1.00000
      2      -4.1870      1.00000
      3      -2.7483      1.00000
      4      -0.8633      1.00000
      5      -0.0774      1.00000
      6       0.6692      1.00000
      7       1.6896      1.00000
      8       2.5555      1.00000
      9       4.1061     -0.00000
     10       4.3170     -0.00000
     11       4.8872     -0.00000
     12       5.6995     -0.00000
     13       6.6161     -0.00000
     14       7.3844     -0.00000
     15       7.5371     -0.00000
     16       9.2625      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0707      1.00000
      2      -4.1869      1.00000
      3      -2.7482      1.00000
      4      -0.8633      1.00000
      5      -0.0774      1.00000
      6       0.6692      1.00000
      7       1.6897      1.00000
      8       2.5555      1.00000
      9       4.1061     -0.00000
     10       4.3170     -0.00000
     11       4.8872     -0.00000
     12       5.6995     -0.00000
     13       6.6162     -0.00000
     14       7.3847     -0.00000
     15       7.5321     -0.00000
     16       9.2133      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0707      1.00000
      2      -4.1870      1.00000
      3      -2.7483      1.00000
      4      -0.8633      1.00000
      5      -0.0774      1.00000
      6       0.6692      1.00000
      7       1.6896      1.00000
      8       2.5555      1.00000
      9       4.1061     -0.00000
     10       4.3170     -0.00000
     11       4.8872     -0.00000
     12       5.6995     -0.00000
     13       6.6161     -0.00000
     14       7.3863     -0.00000
     15       7.5367     -0.00000
     16       8.8761      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0707      1.00000
      2      -4.1869      1.00000
      3      -2.7483      1.00000
      4      -0.8633      1.00000
      5      -0.0774      1.00000
      6       0.6692      1.00000
      7       1.6896      1.00000
      8       2.5555      1.00000
      9       4.1061     -0.00000
     10       4.3170     -0.00000
     11       4.8872     -0.00000
     12       5.6995     -0.00000
     13       6.6168     -0.00000
     14       7.3849     -0.00000
     15       7.5343     -0.00000
     16       8.9470      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8672      1.00000
      2      -0.8644      1.00000
      3      -0.8365      1.00000
      4      -0.0650      1.00000
      5      -0.0055      1.00000
      6      -0.0047      1.00000
      7       1.0586      1.00000
      8       1.0637      1.00000
      9       1.7603      1.00000
     10       2.6981      1.00001
     11       4.1332     -0.00000
     12       4.1376     -0.00000
     13       5.9961     -0.00000
     14       5.9972     -0.00000
     15       6.0300     -0.00000
     16       8.0664     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.764  23.489  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.007  -0.011   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.764  23.489   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.056 -62.513  -0.000  -0.087   0.000   0.000  -0.023  -0.000
-62.513  33.385   0.000   0.038  -0.000  -0.000   0.014   0.000
 -0.000   0.000   2.092   0.000   0.000  -0.325   0.000  -0.000
 -0.087   0.038   0.000   1.666   0.000  -0.000  -0.256  -0.000
  0.000  -0.000   0.000   0.000   2.092  -0.000  -0.000  -0.325
  0.000  -0.000  -0.325  -0.000  -0.000   0.050  -0.000   0.000
 -0.023   0.014   0.000  -0.256  -0.000  -0.000   0.039   0.000
 -0.000   0.000  -0.000  -0.000  -0.325   0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.010   0.006  -0.000   0.001   0.000   0.000  -0.000  -0.000
  0.006  -0.003   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0019
    FORHF :  cpu time     33.4862: real time     33.7319
    FORNL :  cpu time      0.3826: real time      0.3878
    FORCOR:  cpu time      1.9669: real time      1.9781
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.115E-03 -.125E-05 0.183E+03   0.436E-13 0.276E-13 -.182E+03   0.119E-03 0.275E-05 -.125E+01
   0.544E-04 -.692E-04 0.904E+02   -.296E-14 0.226E-14 -.913E+02   -.648E-04 0.774E-04 0.729E+00
   0.442E-04 0.764E-04 -.709E-01   -.136E-12 -.818E-13 0.692E-01   -.343E-04 -.894E-04 0.228E-01
   -.125E-03 0.282E-04 -.903E+02   0.135E-12 0.824E-13 0.911E+02   0.150E-03 -.391E-04 -.778E+00
   0.992E-04 -.886E-04 -.183E+03   -.494E-13 -.274E-13 0.182E+03   -.106E-03 0.949E-04 0.127E+01
 -----------------------------------------------------------------------------------------------
   -.453E-04 -.572E-04 0.166E-01   -.971E-14 0.313E-14 0.284E-13   0.648E-04 0.465E-04 -.109E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002      0.000003     -0.027364
      0.00000      0.00000      2.33311        -0.000014      0.000009     -0.114154
      1.42873      0.82488      4.66621         0.000006     -0.000010      0.019569
      2.85746      1.64976      7.00494         0.000019     -0.000009      0.082764
      0.00000      0.00000      9.33366        -0.000009      0.000006      0.039184
 -----------------------------------------------------------------------------------
    total drift:                                0.000022     -0.000009      0.004692


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14356210 eV

  energy  without entropy=      -14.13260742  energy(sigma->0) =      -14.13991054
 
 d Force = 0.6009193E-03[ 0.514E-03, 0.688E-03]  d Energy = 0.6200937E-03-0.192E-04
 d Force = 0.7382658E+00[ 0.738E+00, 0.739E+00]  d Ewald  = 0.7382658E+00-0.428E-07


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


    POTLOK:  cpu time      1.9680: real time      1.9795


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.405E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.7106
 eigenvalue spectrum of G is  2.7106


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


    WAVPRE:  cpu time      0.0060: real time      0.0870
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0228: real time      0.0229
    POTLOK:  cpu time      1.9614: real time      1.9735
    EDDIAG:  cpu time     40.5703: real time     40.9147
    CHARGE:  cpu time      0.1137: real time      0.1148
 writing wavefunctions
     LOOP+:  cpu time    462.4720: real time    466.5771


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


    POTLOK:  cpu time      0.7259: real time      0.7316
    SETDIJ:  cpu time      1.2357: real time      1.2411
    TRIAL :  cpu time     40.6865: real time     41.0330
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1129: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time     42.7656: real time     43.1253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2230584E-02  (-0.3957035E-02)
 number of electron      15.0000000 magnetization      -0.0004932
 augmentation part       -0.0025001 magnetization      -0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.96435876
  -Hartree energ DENC   =      -702.23683572
  -exchange      EXHF   =        33.35619465
  -V(xc)+E(xc)   XCENC  =       -83.54134544
  PAW double counting   =    103440.25604143  -103339.30746519
  entropy T*S    EENTRO =        -0.01092868
  eigenvalues    EBANDS =       -35.20269762
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14132295 eV

  energy without entropy =      -14.13039427  energy(sigma->0) =      -14.13768006
  exchange ACFDT corr.  =        -0.01115410  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2320: real time      1.2375
    TRIAL :  cpu time     39.7645: real time     40.1083
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     41.8357: real time     42.1918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8956138E-03  (-0.2205839E-02)
 number of electron      15.0000000 magnetization      -0.0004945
 augmentation part       -0.0024960 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.96435876
  -Hartree energ DENC   =      -701.75732481
  -exchange      EXHF   =        33.35468858
  -V(xc)+E(xc)   XCENC  =       -83.54191105
  PAW double counting   =    103433.15741183  -103332.20879546
  entropy T*S    EENTRO =        -0.01091603
  eigenvalues    EBANDS =       -35.68110197
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14221857 eV

  energy without entropy =      -14.13130253  energy(sigma->0) =      -14.13857989
  exchange ACFDT corr.  =        -0.01112489  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7218: real time      0.7279
    SETDIJ:  cpu time      1.2433: real time      1.2489
    TRIAL :  cpu time     40.5186: real time     40.8668
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1129: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time     42.5983: real time     42.9594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1337681E-02  (-0.6018958E-03)
 number of electron      15.0000000 magnetization      -0.0004968
 augmentation part       -0.0024910 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.96435876
  -Hartree energ DENC   =      -701.54272189
  -exchange      EXHF   =        33.35375237
  -V(xc)+E(xc)   XCENC  =       -83.54224653
  PAW double counting   =    103432.07443103  -103331.12582901
  entropy T*S    EENTRO =        -0.01093576
  eigenvalues    EBANDS =       -35.89576919
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14355625 eV

  energy without entropy =      -14.13262048  energy(sigma->0) =      -14.13991099
  exchange ACFDT corr.  =        -0.01111236  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7220: real time      0.7281
    SETDIJ:  cpu time      1.2352: real time      1.2406
    TRIAL :  cpu time     40.7070: real time     41.0569
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1140: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     42.7806: real time     43.1431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2498525E-03  (-0.8735272E-03)
 number of electron      15.0000000 magnetization      -0.0005000
 augmentation part       -0.0024857 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.96435876
  -Hartree energ DENC   =      -701.70280225
  -exchange      EXHF   =        33.35379890
  -V(xc)+E(xc)   XCENC  =       -83.54218816
  PAW double counting   =    103435.95022299  -103335.00164153
  entropy T*S    EENTRO =        -0.01095943
  eigenvalues    EBANDS =       -35.73600329
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14380610 eV

  energy without entropy =      -14.13284667  energy(sigma->0) =      -14.14015296
  exchange ACFDT corr.  =        -0.01113386  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7291
    SETDIJ:  cpu time      1.2440: real time      1.2495
    TRIAL :  cpu time     40.7674: real time     41.1182
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1130: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time     42.8492: real time     43.2135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3570195E-03  (-0.1700869E-03)
 number of electron      15.0000000 magnetization      -0.0005032
 augmentation part       -0.0024804 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.96435876
  -Hartree energ DENC   =      -701.88278148
  -exchange      EXHF   =        33.35401344
  -V(xc)+E(xc)   XCENC  =       -83.54206936
  PAW double counting   =    103443.36533666  -103342.41674096
  entropy T*S    EENTRO =        -0.01096315
  eigenvalues    EBANDS =       -35.55670500
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14416312 eV

  energy without entropy =      -14.13319996  energy(sigma->0) =      -14.14050873
  exchange ACFDT corr.  =        -0.01115879  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7279
    SETDIJ:  cpu time      1.2447: real time      1.2499
    TRIAL :  cpu time     40.6388: real time     40.9846
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.7214: real time     43.0796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1321425E-03  (-0.1565876E-03)
 number of electron      15.0000000 magnetization      -0.0005066
 augmentation part       -0.0024751 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.96435876
  -Hartree energ DENC   =      -701.87120631
  -exchange      EXHF   =        33.35387953
  -V(xc)+E(xc)   XCENC  =       -83.54211372
  PAW double counting   =    103455.29564547  -103354.34703906
  entropy T*S    EENTRO =        -0.01095785
  eigenvalues    EBANDS =       -35.56824103
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14429526 eV

  energy without entropy =      -14.13333741  energy(sigma->0) =      -14.14064264
  exchange ACFDT corr.  =        -0.01116057  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7289
    SETDIJ:  cpu time      1.2466: real time      1.2521
    TRIAL :  cpu time     40.7785: real time     41.1266
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1135: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time     42.8631: real time     43.2239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4644108E-04  (-0.1037655E-03)
 number of electron      15.0000000 magnetization      -0.0005104
 augmentation part       -0.0024697 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.96435876
  -Hartree energ DENC   =      -701.76947790
  -exchange      EXHF   =        33.35359248
  -V(xc)+E(xc)   XCENC  =       -83.54222848
  PAW double counting   =    103468.40877865  -103367.46020792
  entropy T*S    EENTRO =        -0.01095928
  eigenvalues    EBANDS =       -35.66958368
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14434170 eV

  energy without entropy =      -14.13338242  energy(sigma->0) =      -14.14068861
  exchange ACFDT corr.  =        -0.01115241  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7250: real time      0.7310
    SETDIJ:  cpu time      1.2413: real time      1.2471
    TRIAL :  cpu time     40.4825: real time     40.8293
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.5649: real time     42.9247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5953325E-04  (-0.2509803E-04)
 number of electron      15.0000000 magnetization      -0.0005143
 augmentation part       -0.0024642 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.96435876
  -Hartree energ DENC   =      -701.73027066
  -exchange      EXHF   =        33.35349711
  -V(xc)+E(xc)   XCENC  =       -83.54226409
  PAW double counting   =    103479.88831912  -103378.93973823
  entropy T*S    EENTRO =        -0.01096651
  eigenvalues    EBANDS =       -35.70872820
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14440123 eV

  energy without entropy =      -14.13343473  energy(sigma->0) =      -14.14074573
  exchange ACFDT corr.  =        -0.01115249  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7283
    SETDIJ:  cpu time      1.2451: real time      1.2505
    TRIAL :  cpu time     40.2473: real time     40.5925
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1133: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     42.3299: real time     42.6881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1617384E-04  (-0.3674750E-04)
 number of electron      15.0000000 magnetization      -0.0005183
 augmentation part       -0.0024590 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.96435876
  -Hartree energ DENC   =      -701.76450044
  -exchange      EXHF   =        33.35359744
  -V(xc)+E(xc)   XCENC  =       -83.54222184
  PAW double counting   =    103490.29269147  -103389.34412254
  entropy T*S    EENTRO =        -0.01097300
  eigenvalues    EBANDS =       -35.67463799
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14441741 eV

  energy without entropy =      -14.13344440  energy(sigma->0) =      -14.14075974
  exchange ACFDT corr.  =        -0.01115939  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7282
    SETDIJ:  cpu time      1.2448: real time      1.2505
    TRIAL :  cpu time     40.7023: real time     41.0510
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1136: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     42.7856: real time     43.1474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1664941E-04  (-0.1155476E-04)
 number of electron      15.0000000 magnetization      -0.0005224
 augmentation part       -0.0024541 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.96435876
  -Hartree energ DENC   =      -701.79981762
  -exchange      EXHF   =        33.35369291
  -V(xc)+E(xc)   XCENC  =       -83.54218337
  PAW double counting   =    103499.72893357  -103398.78037046
  entropy T*S    EENTRO =        -0.01097656
  eigenvalues    EBANDS =       -35.63945909
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14443406 eV

  energy without entropy =      -14.13345750  energy(sigma->0) =      -14.14077521
  exchange ACFDT corr.  =        -0.01116571  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7288
    SETDIJ:  cpu time      1.2466: real time      1.2523
    TRIAL :  cpu time     40.7857: real time     41.1337
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.7993: real time     41.1465
    CHARGE:  cpu time      0.1137: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time     83.6705: real time     84.3783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9136216E-05  (-0.7053713E-05)
 number of electron      15.0000000 magnetization      -0.0005265
 augmentation part       -0.0024497 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.96435876
  -Hartree energ DENC   =      -701.79850758
  -exchange      EXHF   =        33.35362436
  -V(xc)+E(xc)   XCENC  =       -83.54218616
  PAW double counting   =    103508.00431999  -103407.05576360
  entropy T*S    EENTRO =        -0.01097827
  eigenvalues    EBANDS =       -35.64075653
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14444319 eV

  energy without entropy =      -14.13346492  energy(sigma->0) =      -14.14078377
  exchange ACFDT corr.  =        -0.01116898  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9790


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7844       2 -69.8597       3 -69.6712       4 -69.8754       5 -69.7993
 
 
 
 E-fermi :   3.3842     XC(G=0):  -5.1139     alpha+bet : -8.9779

 Fermi energy:         3.3841996557

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9076      1.00000
      2     -10.0525      1.00000
      3      -8.6079      1.00000
      4      -6.7218      1.00000
      5      -4.3196      1.00000
      6      -1.5577      1.00000
      7       1.6110      1.00000
      8       4.6704     -0.00000
      9       5.4091     -0.00000
     10       7.9315     -0.00000
     11       8.0049     -0.00000
     12      11.8987      0.00000
     13      12.1981      0.00000
     14      16.0663      0.00000
     15      16.3105      0.00000
     16      16.6777      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0740      1.00000
      2      -9.2168      1.00000
      3      -7.7693      1.00000
      4      -5.8717      1.00000
      5      -3.4549      1.00000
      6      -0.7107      1.00000
      7       2.4579      1.00000
      8       5.3853     -0.00000
      9       6.1022     -0.00000
     10       8.4816     -0.00000
     11       8.6384     -0.00000
     12       9.6950      0.00000
     13      10.2038      0.00000
     14      11.3725      0.00000
     15      12.5157      0.00000
     16      12.7834      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0740      1.00000
      2      -9.2168      1.00000
      3      -7.7693      1.00000
      4      -5.8717      1.00000
      5      -3.4549      1.00000
      6      -0.7107      1.00000
      7       2.4579      1.00000
      8       5.3853     -0.00000
      9       6.1022     -0.00000
     10       8.4816     -0.00000
     11       8.6384     -0.00000
     12       9.6950      0.00000
     13      10.2050      0.00000
     14      11.3849      0.00000
     15      12.7152      0.00000
     16      12.9376      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0740      1.00000
      2      -9.2168      1.00000
      3      -7.7693      1.00000
      4      -5.8717      1.00000
      5      -3.4549      1.00000
      6      -0.7107      1.00000
      7       2.4579      1.00000
      8       5.3853     -0.00000
      9       6.1022     -0.00000
     10       8.4816     -0.00000
     11       8.6384     -0.00000
     12       9.6950      0.00000
     13      10.2040      0.00000
     14      11.3727      0.00000
     15      12.5183      0.00000
     16      12.8234      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5703      1.00000
      2      -6.7053      1.00000
      3      -5.2512      1.00000
      4      -3.3257      1.00000
      5      -0.9149      1.00000
      6       1.6204      1.00000
      7       2.4988      1.00000
      8       3.4461      0.25324
      9       4.7698     -0.00000
     10       5.1362     -0.00000
     11       6.5652     -0.00000
     12       7.6967     -0.00000
     13       8.2105     -0.00000
     14       8.7209     -0.00000
     15      10.5359      0.00000
     16      10.8604      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5703      1.00000
      2      -6.7053      1.00000
      3      -5.2512      1.00000
      4      -3.3257      1.00000
      5      -0.9149      1.00000
      6       1.6204      1.00000
      7       2.4988      1.00000
      8       3.4461      0.25312
      9       4.7698     -0.00000
     10       5.1362     -0.00000
     11       6.5652     -0.00000
     12       7.6967     -0.00000
     13       8.2105     -0.00000
     14       8.7208     -0.00000
     15      10.5296      0.00000
     16      10.8507      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5703      1.00000
      2      -6.7053      1.00000
      3      -5.2512      1.00000
      4      -3.3257      1.00000
      5      -0.9149      1.00000
      6       1.6204      1.00000
      7       2.4989      1.00000
      8       3.4461      0.25305
      9       4.7698     -0.00000
     10       5.1362     -0.00000
     11       6.5652     -0.00000
     12       7.6967     -0.00000
     13       8.2105     -0.00000
     14       8.7208     -0.00000
     15      10.5427      0.00000
     16      10.8731      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3929      1.00000
      2      -3.3821      1.00000
      3      -2.5286      1.00000
      4      -2.5069      1.00000
      5      -1.3156      1.00000
      6      -0.9134      1.00000
      7       0.6888      1.00000
      8       1.4281      1.00000
      9       3.3893      0.47924
     10       3.5431      0.01159
     11       5.7215     -0.00000
     12       6.0599     -0.00000
     13       8.4059     -0.00000
     14       8.8888      0.00000
     15      10.5568      0.00000
     16      11.2707      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3929      1.00000
      2      -3.3821      1.00000
      3      -2.5286      1.00000
      4      -2.5069      1.00000
      5      -1.3156      1.00000
      6      -0.9134      1.00000
      7       0.6888      1.00000
      8       1.4281      1.00000
      9       3.3893      0.47930
     10       3.5431      0.01157
     11       5.7215     -0.00000
     12       6.0599     -0.00000
     13       8.4055     -0.00000
     14       8.8886      0.00000
     15      10.5781      0.00000
     16      11.3876      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3929      1.00000
      2      -3.3821      1.00000
      3      -2.5286      1.00000
      4      -2.5069      1.00000
      5      -1.3156      1.00000
      6      -0.9134      1.00000
      7       0.6888      1.00000
      8       1.4281      1.00000
      9       3.3893      0.47928
     10       3.5431      0.01156
     11       5.7215     -0.00000
     12       6.0599     -0.00000
     13       8.4056     -0.00000
     14       8.8891      0.00000
     15      10.5697      0.00000
     16      10.9816      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4049      1.00000
      2      -7.5436      1.00000
      3      -6.0914      1.00000
      4      -4.1715      1.00000
      5      -1.7443      1.00000
      6       0.9581      1.00000
      7       3.9694     -0.00014
      8       6.0191     -0.00000
      9       6.4724     -0.00000
     10       7.1808     -0.00000
     11       7.3322     -0.00000
     12       7.4131     -0.00000
     13       7.5937     -0.00000
     14       8.3622     -0.00000
     15       8.7597     -0.00000
     16      10.0745      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4049      1.00000
      2      -7.5436      1.00000
      3      -6.0914      1.00000
      4      -4.1715      1.00000
      5      -1.7443      1.00000
      6       0.9581      1.00000
      7       3.9694     -0.00014
      8       6.0191     -0.00000
      9       6.4724     -0.00000
     10       7.1808     -0.00000
     11       7.3322     -0.00000
     12       7.4131     -0.00000
     13       7.5934     -0.00000
     14       8.3742     -0.00000
     15       8.7345     -0.00000
     16      10.0828      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4049      1.00000
      2      -7.5436      1.00000
      3      -6.0914      1.00000
      4      -4.1715      1.00000
      5      -1.7443      1.00000
      6       0.9581      1.00000
      7       3.9694     -0.00014
      8       6.0191     -0.00000
      9       6.4724     -0.00000
     10       7.1808     -0.00000
     11       7.3322     -0.00000
     12       7.4131     -0.00000
     13       7.5934     -0.00000
     14       8.3685     -0.00000
     15       8.7398     -0.00000
     16      10.0822      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0522      1.00000
      2      -4.1871      1.00000
      3      -2.7452      1.00000
      4      -0.8526      1.00000
      5      -0.0579      1.00000
      6       0.6687      1.00000
      7       1.6897      1.00000
      8       2.5573      1.00000
      9       4.1119     -0.00000
     10       4.3273     -0.00000
     11       4.9019     -0.00000
     12       5.6996     -0.00000
     13       6.6144     -0.00000
     14       7.3845     -0.00000
     15       7.5277     -0.00000
     16       8.9110      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0522      1.00000
      2      -4.1871      1.00000
      3      -2.7452      1.00000
      4      -0.8526      1.00000
      5      -0.0579      1.00000
      6       0.6687      1.00000
      7       1.6897      1.00000
      8       2.5573      1.00000
      9       4.1119     -0.00000
     10       4.3273     -0.00000
     11       4.9019     -0.00000
     12       5.6996     -0.00000
     13       6.6143     -0.00000
     14       7.3848     -0.00000
     15       7.5281     -0.00000
     16       8.8968      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0521      1.00000
      2      -4.1871      1.00000
      3      -2.7452      1.00000
      4      -0.8526      1.00000
      5      -0.0579      1.00000
      6       0.6687      1.00000
      7       1.6897      1.00000
      8       2.5573      1.00000
      9       4.1119     -0.00000
     10       4.3273     -0.00000
     11       4.9019     -0.00000
     12       5.6996     -0.00000
     13       6.6144     -0.00000
     14       7.3845     -0.00000
     15       7.5281     -0.00000
     16       8.9310      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0522      1.00000
      2      -4.1871      1.00000
      3      -2.7452      1.00000
      4      -0.8526      1.00000
      5      -0.0579      1.00000
      6       0.6687      1.00000
      7       1.6897      1.00000
      8       2.5573      1.00000
      9       4.1119     -0.00000
     10       4.3273     -0.00000
     11       4.9019     -0.00000
     12       5.6996     -0.00000
     13       6.6149     -0.00000
     14       7.3845     -0.00000
     15       7.5287     -0.00000
     16       8.8760      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0521      1.00000
      2      -4.1871      1.00000
      3      -2.7452      1.00000
      4      -0.8526      1.00000
      5      -0.0579      1.00000
      6       0.6687      1.00000
      7       1.6897      1.00000
      8       2.5573      1.00000
      9       4.1119     -0.00000
     10       4.3273     -0.00000
     11       4.9019     -0.00000
     12       5.6996     -0.00000
     13       6.6143     -0.00000
     14       7.3843     -0.00000
     15       7.5284     -0.00000
     16       8.9211      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0522      1.00000
      2      -4.1871      1.00000
      3      -2.7452      1.00000
      4      -0.8526      1.00000
      5      -0.0579      1.00000
      6       0.6687      1.00000
      7       1.6897      1.00000
      8       2.5573      1.00000
      9       4.1119     -0.00000
     10       4.3273     -0.00000
     11       4.9019     -0.00000
     12       5.6996     -0.00000
     13       6.6143     -0.00000
     14       7.3851     -0.00000
     15       7.5287     -0.00000
     16       8.9428      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8522      1.00000
      2      -0.8434      1.00000
      3      -0.8171      1.00000
      4      -0.0587      1.00000
      5      -0.0095      1.00000
      6      -0.0067      1.00000
      7       1.0585      1.00000
      8       1.0726      1.00000
      9       1.7629      1.00000
     10       2.7078      1.00001
     11       4.1408     -0.00000
     12       4.1490     -0.00000
     13       5.9957     -0.00000
     14       5.9958     -0.00000
     15       6.0265     -0.00000
     16       8.0808     -0.00000
 Fermi energy:         3.3841996557

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9078      1.00000
      2     -10.0528      1.00000
      3      -8.6080      1.00000
      4      -6.7220      1.00000
      5      -4.3199      1.00000
      6      -1.5578      1.00000
      7       1.6108      1.00000
      8       4.6703     -0.00000
      9       5.4091     -0.00000
     10       7.9315     -0.00000
     11       8.0048     -0.00000
     12      11.8986      0.00000
     13      12.1980      0.00000
     14      16.0626      0.00000
     15      16.4233      0.00000
     16      16.9036      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0742      1.00000
      2      -9.2171      1.00000
      3      -7.7694      1.00000
      4      -5.8719      1.00000
      5      -3.4552      1.00000
      6      -0.7108      1.00000
      7       2.4578      1.00000
      8       5.3852     -0.00000
      9       6.1022     -0.00000
     10       8.4815     -0.00000
     11       8.6384     -0.00000
     12       9.6948      0.00000
     13      10.2036      0.00000
     14      11.3727      0.00000
     15      12.5213      0.00000
     16      12.8519      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0742      1.00000
      2      -9.2171      1.00000
      3      -7.7694      1.00000
      4      -5.8719      1.00000
      5      -3.4552      1.00000
      6      -0.7108      1.00000
      7       2.4578      1.00000
      8       5.3852     -0.00000
      9       6.1022     -0.00000
     10       8.4815     -0.00000
     11       8.6384     -0.00000
     12       9.6948      0.00000
     13      10.2033      0.00000
     14      11.3724      0.00000
     15      12.5241      0.00000
     16      12.8431      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0742      1.00000
      2      -9.2171      1.00000
      3      -7.7694      1.00000
      4      -5.8719      1.00000
      5      -3.4552      1.00000
      6      -0.7108      1.00000
      7       2.4578      1.00000
      8       5.3852     -0.00000
      9       6.1022     -0.00000
     10       8.4815     -0.00000
     11       8.6384     -0.00000
     12       9.6948      0.00000
     13      10.2032      0.00000
     14      11.3725      0.00000
     15      12.5256      0.00000
     16      12.8574      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5705      1.00000
      2      -6.7056      1.00000
      3      -5.2514      1.00000
      4      -3.3259      1.00000
      5      -0.9152      1.00000
      6       1.6202      1.00000
      7       2.4986      1.00000
      8       3.4456      0.25501
      9       4.7696     -0.00000
     10       5.1361     -0.00000
     11       6.5650     -0.00000
     12       7.6966     -0.00000
     13       8.2104     -0.00000
     14       8.7205     -0.00000
     15      10.5397      0.00000
     16      10.8687      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5705      1.00000
      2      -6.7056      1.00000
      3      -5.2514      1.00000
      4      -3.3259      1.00000
      5      -0.9152      1.00000
      6       1.6202      1.00000
      7       2.4986      1.00000
      8       3.4455      0.25518
      9       4.7695     -0.00000
     10       5.1361     -0.00000
     11       6.5650     -0.00000
     12       7.6966     -0.00000
     13       8.2104     -0.00000
     14       8.7206     -0.00000
     15      10.5326      0.00000
     16      10.8519      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5705      1.00000
      2      -6.7056      1.00000
      3      -5.2514      1.00000
      4      -3.3259      1.00000
      5      -0.9152      1.00000
      6       1.6202      1.00000
      7       2.4986      1.00000
      8       3.4455      0.25529
      9       4.7695     -0.00000
     10       5.1361     -0.00000
     11       6.5650     -0.00000
     12       7.6966     -0.00000
     13       8.2104     -0.00000
     14       8.7205     -0.00000
     15      10.5448      0.00000
     16      10.8691      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3931      1.00000
      2      -3.3824      1.00000
      3      -2.5290      1.00000
      4      -2.5073      1.00000
      5      -1.3159      1.00000
      6      -0.9136      1.00000
      7       0.6887      1.00000
      8       1.4278      1.00000
      9       3.3888      0.48094
     10       3.5429      0.01189
     11       5.7212     -0.00000
     12       6.0597     -0.00000
     13       8.4056     -0.00000
     14       8.8903      0.00000
     15      10.6066      0.00000
     16      11.3071      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3931      1.00000
      2      -3.3824      1.00000
      3      -2.5290      1.00000
      4      -2.5073      1.00000
      5      -1.3159      1.00000
      6      -0.9136      1.00000
      7       0.6887      1.00000
      8       1.4277      1.00000
      9       3.3888      0.48139
     10       3.5429      0.01189
     11       5.7212     -0.00000
     12       6.0597     -0.00000
     13       8.4053     -0.00000
     14       8.8892      0.00000
     15      10.5135      0.00000
     16      10.7037      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3931      1.00000
      2      -3.3824      1.00000
      3      -2.5290      1.00000
      4      -2.5073      1.00000
      5      -1.3159      1.00000
      6      -0.9136      1.00000
      7       0.6887      1.00000
      8       1.4277      1.00000
      9       3.3888      0.48137
     10       3.5429      0.01188
     11       5.7212     -0.00000
     12       6.0597     -0.00000
     13       8.4054     -0.00000
     14       8.8886      0.00000
     15      10.5614      0.00000
     16      10.7923      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4051      1.00000
      2      -7.5439      1.00000
      3      -6.0916      1.00000
      4      -4.1717      1.00000
      5      -1.7446      1.00000
      6       0.9579      1.00000
      7       3.9692     -0.00014
      8       6.0189     -0.00000
      9       6.4722     -0.00000
     10       7.1805     -0.00000
     11       7.3321     -0.00000
     12       7.4128     -0.00000
     13       7.5933     -0.00000
     14       8.3638     -0.00000
     15       8.7385     -0.00000
     16      10.0953      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4051      1.00000
      2      -7.5439      1.00000
      3      -6.0916      1.00000
      4      -4.1717      1.00000
      5      -1.7446      1.00000
      6       0.9579      1.00000
      7       3.9692     -0.00014
      8       6.0189     -0.00000
      9       6.4722     -0.00000
     10       7.1805     -0.00000
     11       7.3321     -0.00000
     12       7.4128     -0.00000
     13       7.5933     -0.00000
     14       8.3649     -0.00000
     15       8.7630      0.00000
     16      10.0902      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4051      1.00000
      2      -7.5439      1.00000
      3      -6.0916      1.00000
      4      -4.1717      1.00000
      5      -1.7446      1.00000
      6       0.9579      1.00000
      7       3.9692     -0.00014
      8       6.0189     -0.00000
      9       6.4722     -0.00000
     10       7.1805     -0.00000
     11       7.3321     -0.00000
     12       7.4128     -0.00000
     13       7.5933     -0.00000
     14       8.3556     -0.00000
     15       8.7343     -0.00000
     16      10.0794      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0524      1.00000
      2      -4.1874      1.00000
      3      -2.7454      1.00000
      4      -0.8528      1.00000
      5      -0.0581      1.00000
      6       0.6683      1.00000
      7       1.6894      1.00000
      8       2.5570      1.00000
      9       4.1116     -0.00000
     10       4.3271     -0.00000
     11       4.9017     -0.00000
     12       5.6993     -0.00000
     13       6.6140     -0.00000
     14       7.3840     -0.00000
     15       7.5288     -0.00000
     16       9.1870      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0524      1.00000
      2      -4.1874      1.00000
      3      -2.7454      1.00000
      4      -0.8528      1.00000
      5      -0.0581      1.00000
      6       0.6683      1.00000
      7       1.6894      1.00000
      8       2.5570      1.00000
      9       4.1116     -0.00000
     10       4.3271     -0.00000
     11       4.9017     -0.00000
     12       5.6993     -0.00000
     13       6.6140     -0.00000
     14       7.3840     -0.00000
     15       7.5305     -0.00000
     16       8.8888      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0524      1.00000
      2      -4.1874      1.00000
      3      -2.7454      1.00000
      4      -0.8528      1.00000
      5      -0.0581      1.00000
      6       0.6683      1.00000
      7       1.6894      1.00000
      8       2.5570      1.00000
      9       4.1116     -0.00000
     10       4.3271     -0.00000
     11       4.9017     -0.00000
     12       5.6993     -0.00000
     13       6.6140     -0.00000
     14       7.3840     -0.00000
     15       7.5285     -0.00000
     16       9.1230      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0524      1.00000
      2      -4.1874      1.00000
      3      -2.7454      1.00000
      4      -0.8528      1.00000
      5      -0.0581      1.00000
      6       0.6683      1.00000
      7       1.6894      1.00000
      8       2.5570      1.00000
      9       4.1116     -0.00000
     10       4.3271     -0.00000
     11       4.9017     -0.00000
     12       5.6993     -0.00000
     13       6.6141     -0.00000
     14       7.3840     -0.00000
     15       7.5268     -0.00000
     16       8.9250      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0524      1.00000
      2      -4.1874      1.00000
      3      -2.7454      1.00000
      4      -0.8528      1.00000
      5      -0.0581      1.00000
      6       0.6683      1.00000
      7       1.6894      1.00000
      8       2.5570      1.00000
      9       4.1116     -0.00000
     10       4.3271     -0.00000
     11       4.9017     -0.00000
     12       5.6993     -0.00000
     13       6.6140     -0.00000
     14       7.3845     -0.00000
     15       7.5279     -0.00000
     16       8.8692      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0524      1.00000
      2      -4.1874      1.00000
      3      -2.7454      1.00000
      4      -0.8528      1.00000
      5      -0.0581      1.00000
      6       0.6683      1.00000
      7       1.6894      1.00000
      8       2.5570      1.00000
      9       4.1116     -0.00000
     10       4.3271     -0.00000
     11       4.9017     -0.00000
     12       5.6993     -0.00000
     13       6.6141     -0.00000
     14       7.3842     -0.00000
     15       7.5276     -0.00000
     16       8.9221      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8525      1.00000
      2      -0.8436      1.00000
      3      -0.8173      1.00000
      4      -0.0590      1.00000
      5      -0.0099      1.00000
      6      -0.0071      1.00000
      7       1.0583      1.00000
      8       1.0724      1.00000
      9       1.7628      1.00000
     10       2.7077      1.00001
     11       4.1405     -0.00000
     12       4.1488     -0.00000
     13       5.9954     -0.00000
     14       5.9955     -0.00000
     15       6.0263     -0.00000
     16       8.0703     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.763  23.488   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.763  23.488  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.007  -0.012   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.086 -62.530  -0.000  -0.084   0.000   0.000  -0.023  -0.000
-62.530  33.394   0.000   0.036  -0.000  -0.000   0.014   0.000
 -0.000   0.000   2.093   0.000   0.000  -0.325   0.000  -0.000
 -0.084   0.036   0.000   1.664  -0.000   0.000  -0.256  -0.000
  0.000  -0.000   0.000  -0.000   2.093  -0.000   0.000  -0.325
  0.000  -0.000  -0.325   0.000  -0.000   0.051  -0.000   0.000
 -0.023   0.014   0.000  -0.256   0.000  -0.000   0.039  -0.000
 -0.000   0.000  -0.000  -0.000  -0.325   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.007   0.004   0.000   0.001   0.000  -0.000  -0.000  -0.000
  0.004  -0.002  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.3369: real time     33.5816
    FORNL :  cpu time      0.3863: real time      0.3911
    FORCOR:  cpu time      1.9615: real time      1.9724
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.222E-04 -.222E-05 0.183E+03   0.436E-13 0.276E-13 -.181E+03   0.229E-04 0.379E-05 -.126E+01
   0.261E-04 -.891E-05 0.902E+02   -.290E-14 0.228E-14 -.911E+02   -.278E-04 0.121E-04 0.727E+00
   0.326E-04 -.123E-05 -.254E+00   -.137E-12 -.810E-13 0.235E+00   -.321E-04 -.260E-05 0.698E-01
   -.448E-04 0.316E-04 -.898E+02   0.138E-12 0.812E-13 0.907E+02   0.617E-04 -.336E-04 -.860E+00
   0.864E-04 -.457E-04 -.183E+03   -.512E-13 -.269E-13 0.182E+03   -.923E-04 0.513E-04 0.130E+01
 -----------------------------------------------------------------------------------------------
   0.828E-04 -.273E-04 0.415E-01   -.971E-14 0.313E-14 0.000E+00   -.676E-04 0.309E-04 -.274E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000003      0.000001     -0.023061
      0.00000      0.00000      2.33311        -0.000004      0.000002     -0.108799
      1.42873      0.82488      4.66621        -0.000002     -0.000005      0.046504
      2.85746      1.64976      7.01577         0.000015     -0.000002      0.031502
      0.00000      0.00000      9.33879        -0.000007      0.000004      0.053854
 -----------------------------------------------------------------------------------
    total drift:                                0.000014      0.000004      0.012796


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14444319 eV

  energy  without entropy=      -14.13346492  energy(sigma->0) =      -14.14078377
 
 d Force = 0.8567108E-03[ 0.617E-03, 0.110E-02]  d Energy = 0.8810892E-03-0.244E-04
 d Force = 0.1914820E+01[ 0.191E+01, 0.192E+01]  d Ewald  = 0.1914820E+01-0.486E-06


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


    POTLOK:  cpu time      1.9632: real time      1.9749


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.188E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.4971
 eigenvalue spectrum of G is  3.4971


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


    WAVPRE:  cpu time      0.0060: real time      0.0649
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0228: real time      0.0229
    POTLOK:  cpu time      1.9674: real time      1.9792
    EDDIAG:  cpu time     40.5070: real time     40.8509
    CHARGE:  cpu time      0.1139: real time      0.1153
 writing wavefunctions
     LOOP+:  cpu time    590.2822: real time    595.5522


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


    POTLOK:  cpu time      0.7242: real time      0.7301
    SETDIJ:  cpu time      1.2467: real time      1.2522
    TRIAL :  cpu time     40.5734: real time     40.9220
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.6632: real time     43.0251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1182509E-02  (-0.4215888E-02)
 number of electron      15.0000000 magnetization      -0.0005499
 augmentation part       -0.0025015 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.82817241
  -Hartree energ DENC   =      -700.96344410
  -exchange      EXHF   =        33.35062063
  -V(xc)+E(xc)   XCENC  =       -83.54327727
  PAW double counting   =    103495.59604850  -103394.64725621
  entropy T*S    EENTRO =        -0.01093741
  eigenvalues    EBANDS =       -35.33454622
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14325155 eV

  energy without entropy =      -14.13231413  energy(sigma->0) =      -14.13960574
  exchange ACFDT corr.  =        -0.01111963  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7292
    SETDIJ:  cpu time      1.2466: real time      1.2522
    TRIAL :  cpu time     40.4089: real time     40.7528
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.4953: real time     42.8522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2024949E-03  (-0.2186121E-02)
 number of electron      15.0000000 magnetization      -0.0005506
 augmentation part       -0.0024998 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.82817241
  -Hartree energ DENC   =      -700.69207411
  -exchange      EXHF   =        33.34947258
  -V(xc)+E(xc)   XCENC  =       -83.54369529
  PAW double counting   =    103493.89588974  -103392.94708186
  entropy T*S    EENTRO =        -0.01091863
  eigenvalues    EBANDS =       -35.60458433
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14345404 eV

  energy without entropy =      -14.13253541  energy(sigma->0) =      -14.13981450
  exchange ACFDT corr.  =        -0.01110133  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7292
    SETDIJ:  cpu time      1.2463: real time      1.2519
    TRIAL :  cpu time     40.8939: real time     41.2409
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     42.9804: real time     43.3397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1152401E-02  (-0.1498116E-03)
 number of electron      15.0000000 magnetization      -0.0005525
 augmentation part       -0.0024981 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.82817241
  -Hartree energ DENC   =      -700.54491452
  -exchange      EXHF   =        33.34857576
  -V(xc)+E(xc)   XCENC  =       -83.54403065
  PAW double counting   =    103499.08521947  -103398.13639739
  entropy T*S    EENTRO =        -0.01092094
  eigenvalues    EBANDS =       -35.75169713
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14460644 eV

  energy without entropy =      -14.13368551  energy(sigma->0) =      -14.14096613
  exchange ACFDT corr.  =        -0.01107859  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7294
    SETDIJ:  cpu time      1.2444: real time      1.2504
    TRIAL :  cpu time     40.6954: real time     41.0433
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.7794: real time     43.1404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1731294E-03  (-0.8907354E-03)
 number of electron      15.0000000 magnetization      -0.0005558
 augmentation part       -0.0024969 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.82817241
  -Hartree energ DENC   =      -700.60838999
  -exchange      EXHF   =        33.34838917
  -V(xc)+E(xc)   XCENC  =       -83.54408778
  PAW double counting   =    103505.93357496  -103404.98477463
  entropy T*S    EENTRO =        -0.01093274
  eigenvalues    EBANDS =       -35.68778076
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14443332 eV

  energy without entropy =      -14.13350057  energy(sigma->0) =      -14.14078907
  exchange ACFDT corr.  =        -0.01107921  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7288
    SETDIJ:  cpu time      1.2430: real time      1.2486
    TRIAL :  cpu time     40.3908: real time     40.7373
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.4732: real time     42.8324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2562837E-03  (-0.8971380E-04)
 number of electron      15.0000000 magnetization      -0.0005592
 augmentation part       -0.0024962 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.82817241
  -Hartree energ DENC   =      -700.70397945
  -exchange      EXHF   =        33.34852953
  -V(xc)+E(xc)   XCENC  =       -83.54402192
  PAW double counting   =    103511.74475228  -103410.79598298
  entropy T*S    EENTRO =        -0.01093201
  eigenvalues    EBANDS =       -35.59261097
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14468960 eV

  energy without entropy =      -14.13375759  energy(sigma->0) =      -14.14104560
  exchange ACFDT corr.  =        -0.01109128  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7295
    SETDIJ:  cpu time      1.2423: real time      1.2484
    TRIAL :  cpu time     40.6903: real time     41.0343
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.7721: real time     43.1295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6922944E-04  (-0.1199795E-03)
 number of electron      15.0000000 magnetization      -0.0005627
 augmentation part       -0.0024950 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.82817241
  -Hartree energ DENC   =      -700.70761190
  -exchange      EXHF   =        33.34860613
  -V(xc)+E(xc)   XCENC  =       -83.54400288
  PAW double counting   =    103519.63930951  -103418.69057165
  entropy T*S    EENTRO =        -0.01092585
  eigenvalues    EBANDS =       -35.58911267
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14475883 eV

  energy without entropy =      -14.13383298  energy(sigma->0) =      -14.14111688
  exchange ACFDT corr.  =        -0.01108962  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7214: real time      0.7272
    SETDIJ:  cpu time      1.2378: real time      1.2434
    TRIAL :  cpu time     40.4049: real time     40.7493
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1138: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     42.4795: real time     42.8367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7981726E-05  (-0.1033284E-03)
 number of electron      15.0000000 magnetization      -0.0005666
 augmentation part       -0.0024928 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.82817241
  -Hartree energ DENC   =      -700.66457254
  -exchange      EXHF   =        33.34859992
  -V(xc)+E(xc)   XCENC  =       -83.54402113
  PAW double counting   =    103527.84946404  -103426.90074690
  entropy T*S    EENTRO =        -0.01092492
  eigenvalues    EBANDS =       -35.63210504
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14475085 eV

  energy without entropy =      -14.13382592  energy(sigma->0) =      -14.14110920
  exchange ACFDT corr.  =        -0.01108197  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7292
    SETDIJ:  cpu time      1.2457: real time      1.2512
    TRIAL :  cpu time     40.4897: real time     40.8354
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.5748: real time     42.9331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4830804E-04  (-0.2997518E-05)
 number of electron      15.0000000 magnetization      -0.0005705
 augmentation part       -0.0024899 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.82817241
  -Hartree energ DENC   =      -700.65080591
  -exchange      EXHF   =        33.34863203
  -V(xc)+E(xc)   XCENC  =       -83.54401379
  PAW double counting   =    103535.00698782  -103434.05828219
  entropy T*S    EENTRO =        -0.01092598
  eigenvalues    EBANDS =       -35.64594882
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14479915 eV

  energy without entropy =      -14.13387317  energy(sigma->0) =      -14.14115716
  exchange ACFDT corr.  =        -0.01108018  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7293
    SETDIJ:  cpu time      1.2459: real time      1.2512
    TRIAL :  cpu time     40.3173: real time     40.6621
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.4028: real time     42.7601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2939239E-05  (-0.3285793E-04)
 number of electron      15.0000000 magnetization      -0.0005742
 augmentation part       -0.0024868 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.82817241
  -Hartree energ DENC   =      -700.66885020
  -exchange      EXHF   =        33.34870195
  -V(xc)+E(xc)   XCENC  =       -83.54398893
  PAW double counting   =    103542.10963314  -103441.16092873
  entropy T*S    EENTRO =        -0.01092566
  eigenvalues    EBANDS =       -35.62799411
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14479622 eV

  energy without entropy =      -14.13387056  energy(sigma->0) =      -14.14115433
  exchange ACFDT corr.  =        -0.01108045  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7229: real time      0.7288
    SETDIJ:  cpu time      1.2439: real time      1.2496
    TRIAL :  cpu time     40.7296: real time     41.0752
    CORREC:  cpu time      0.0012: real time      0.0013
    EDDIAG:  cpu time     40.8119: real time     41.1603
    CHARGE:  cpu time      0.1142: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     83.6242: real time     84.3311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8260409E-05  (-0.6831844E-05)
 number of electron      15.0000000 magnetization      -0.0005780
 augmentation part       -0.0024839 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.82817241
  -Hartree energ DENC   =      -700.68403107
  -exchange      EXHF   =        33.34871543
  -V(xc)+E(xc)   XCENC  =       -83.54397939
  PAW double counting   =    103549.05374040  -103448.10504562
  entropy T*S    EENTRO =        -0.01092463
  eigenvalues    EBANDS =       -35.61285547
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14480448 eV

  energy without entropy =      -14.13387985  energy(sigma->0) =      -14.14116293
  exchange ACFDT corr.  =        -0.01107916  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9944


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7725       2 -69.8528       3 -69.6695       4 -69.8838       5 -69.8086
 
 
 
 E-fermi :   3.3840     XC(G=0):  -5.1144     alpha+bet : -8.9779

 Fermi energy:         3.3839976857

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9023      1.00000
      2     -10.0513      1.00000
      3      -8.6058      1.00000
      4      -6.7198      1.00000
      5      -4.3222      1.00000
      6      -1.5575      1.00000
      7       1.6066      1.00000
      8       4.6679     -0.00000
      9       5.4082     -0.00000
     10       7.9307     -0.00000
     11       8.0033     -0.00000
     12      11.8981      0.00000
     13      12.1966      0.00000
     14      16.0665      0.00000
     15      16.2821      0.00000
     16      16.5914      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0687      1.00000
      2      -9.2156      1.00000
      3      -7.7672      1.00000
      4      -5.8697      1.00000
      5      -3.4576      1.00000
      6      -0.7105      1.00000
      7       2.4537      1.00000
      8       5.3829     -0.00000
      9       6.1013     -0.00000
     10       8.4818     -0.00000
     11       8.6373     -0.00000
     12       9.6988      0.00000
     13      10.2054      0.00000
     14      11.3744      0.00000
     15      12.5141      0.00000
     16      12.7821      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0687      1.00000
      2      -9.2156      1.00000
      3      -7.7672      1.00000
      4      -5.8697      1.00000
      5      -3.4576      1.00000
      6      -0.7105      1.00000
      7       2.4537      1.00000
      8       5.3829     -0.00000
      9       6.1013     -0.00000
     10       8.4818     -0.00000
     11       8.6373     -0.00000
     12       9.6988      0.00000
     13      10.2058      0.00000
     14      11.3778      0.00000
     15      12.7037      0.00000
     16      12.9188      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0687      1.00000
      2      -9.2156      1.00000
      3      -7.7672      1.00000
      4      -5.8697      1.00000
      5      -3.4576      1.00000
      6      -0.7105      1.00000
      7       2.4537      1.00000
      8       5.3829     -0.00000
      9       6.1013     -0.00000
     10       8.4818     -0.00000
     11       8.6373     -0.00000
     12       9.6988      0.00000
     13      10.2055      0.00000
     14      11.3745      0.00000
     15      12.5164      0.00000
     16      12.8178      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5649      1.00000
      2      -6.7040      1.00000
      3      -5.2491      1.00000
      4      -3.3237      1.00000
      5      -0.9177      1.00000
      6       1.6214      1.00000
      7       2.5037      1.00000
      8       3.4480      0.24499
      9       4.7715     -0.00000
     10       5.1326     -0.00000
     11       6.5673     -0.00000
     12       7.6944     -0.00000
     13       8.2095     -0.00000
     14       8.7182     -0.00000
     15      10.5330      0.00000
     16      10.8583      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5649      1.00000
      2      -6.7040      1.00000
      3      -5.2491      1.00000
      4      -3.3237      1.00000
      5      -0.9177      1.00000
      6       1.6214      1.00000
      7       2.5037      1.00000
      8       3.4480      0.24495
      9       4.7715     -0.00000
     10       5.1326     -0.00000
     11       6.5673     -0.00000
     12       7.6944     -0.00000
     13       8.2095     -0.00000
     14       8.7182     -0.00000
     15      10.5279      0.00000
     16      10.8484      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5649      1.00000
      2      -6.7040      1.00000
      3      -5.2491      1.00000
      4      -3.3237      1.00000
      5      -0.9177      1.00000
      6       1.6214      1.00000
      7       2.5037      1.00000
      8       3.4480      0.24490
      9       4.7715     -0.00000
     10       5.1326     -0.00000
     11       6.5673     -0.00000
     12       7.6944     -0.00000
     13       8.2095     -0.00000
     14       8.7182     -0.00000
     15      10.5374      0.00000
     16      10.8687      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3875      1.00000
      2      -3.3761      1.00000
      3      -2.5275      1.00000
      4      -2.5047      1.00000
      5      -1.3133      1.00000
      6      -0.9112      1.00000
      7       0.6912      1.00000
      8       1.4295      1.00000
      9       3.3860      0.49110
     10       3.5397      0.01584
     11       5.7217     -0.00000
     12       6.0593     -0.00000
     13       8.4009     -0.00000
     14       8.8857      0.00000
     15      10.5439      0.00000
     16      11.1461      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3875      1.00000
      2      -3.3761      1.00000
      3      -2.5275      1.00000
      4      -2.5047      1.00000
      5      -1.3133      1.00000
      6      -0.9112      1.00000
      7       0.6912      1.00000
      8       1.4295      1.00000
      9       3.3860      0.49111
     10       3.5397      0.01584
     11       5.7217     -0.00000
     12       6.0593     -0.00000
     13       8.4008     -0.00000
     14       8.8856      0.00000
     15      10.5599      0.00000
     16      11.3430      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3875      1.00000
      2      -3.3761      1.00000
      3      -2.5275      1.00000
      4      -2.5046      1.00000
      5      -1.3133      1.00000
      6      -0.9112      1.00000
      7       0.6912      1.00000
      8       1.4295      1.00000
      9       3.3860      0.49110
     10       3.5397      0.01584
     11       5.7217     -0.00000
     12       6.0593     -0.00000
     13       8.4008     -0.00000
     14       8.8857      0.00000
     15      10.5244      0.00000
     16      10.5323      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3995      1.00000
      2      -7.5423      1.00000
      3      -6.0893      1.00000
      4      -4.1695      1.00000
      5      -1.7471      1.00000
      6       0.9583      1.00000
      7       3.9663     -0.00015
      8       6.0220     -0.00000
      9       6.4766     -0.00000
     10       7.1830     -0.00000
     11       7.3332     -0.00000
     12       7.4134     -0.00000
     13       7.5927     -0.00000
     14       8.3590     -0.00000
     15       8.7452     -0.00000
     16      10.0740      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3995      1.00000
      2      -7.5423      1.00000
      3      -6.0893      1.00000
      4      -4.1695      1.00000
      5      -1.7471      1.00000
      6       0.9583      1.00000
      7       3.9663     -0.00015
      8       6.0220     -0.00000
      9       6.4766     -0.00000
     10       7.1830     -0.00000
     11       7.3332     -0.00000
     12       7.4134     -0.00000
     13       7.5927     -0.00000
     14       8.3630     -0.00000
     15       8.7370     -0.00000
     16      10.0790      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3995      1.00000
      2      -7.5423      1.00000
      3      -6.0893      1.00000
      4      -4.1695      1.00000
      5      -1.7471      1.00000
      6       0.9583      1.00000
      7       3.9663     -0.00015
      8       6.0220     -0.00000
      9       6.4766     -0.00000
     10       7.1830     -0.00000
     11       7.3332     -0.00000
     12       7.4134     -0.00000
     13       7.5927     -0.00000
     14       8.3615     -0.00000
     15       8.7381     -0.00000
     16      10.0807      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0466      1.00000
      2      -4.1857      1.00000
      3      -2.7431      1.00000
      4      -0.8504      1.00000
      5      -0.0521      1.00000
      6       0.6696      1.00000
      7       1.6889      1.00000
      8       2.5583      1.00000
      9       4.1132     -0.00000
     10       4.3288     -0.00000
     11       4.9061     -0.00000
     12       5.7003     -0.00000
     13       6.6132     -0.00000
     14       7.3843     -0.00000
     15       7.5229     -0.00000
     16       8.8984      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0466      1.00000
      2      -4.1857      1.00000
      3      -2.7431      1.00000
      4      -0.8504      1.00000
      5      -0.0521      1.00000
      6       0.6696      1.00000
      7       1.6889      1.00000
      8       2.5583      1.00000
      9       4.1132     -0.00000
     10       4.3288     -0.00000
     11       4.9061     -0.00000
     12       5.7003     -0.00000
     13       6.6132     -0.00000
     14       7.3844     -0.00000
     15       7.5230     -0.00000
     16       8.8933      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0466      1.00000
      2      -4.1857      1.00000
      3      -2.7431      1.00000
      4      -0.8504      1.00000
      5      -0.0521      1.00000
      6       0.6696      1.00000
      7       1.6889      1.00000
      8       2.5583      1.00000
      9       4.1132     -0.00000
     10       4.3288     -0.00000
     11       4.9061     -0.00000
     12       5.7003     -0.00000
     13       6.6132     -0.00000
     14       7.3843     -0.00000
     15       7.5231     -0.00000
     16       8.9267      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0466      1.00000
      2      -4.1857      1.00000
      3      -2.7431      1.00000
      4      -0.8504      1.00000
      5      -0.0521      1.00000
      6       0.6696      1.00000
      7       1.6889      1.00000
      8       2.5583      1.00000
      9       4.1132     -0.00000
     10       4.3288     -0.00000
     11       4.9061     -0.00000
     12       5.7003     -0.00000
     13       6.6134     -0.00000
     14       7.3843     -0.00000
     15       7.5234     -0.00000
     16       8.8696      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0466      1.00000
      2      -4.1857      1.00000
      3      -2.7431      1.00000
      4      -0.8504      1.00000
      5      -0.0521      1.00000
      6       0.6696      1.00000
      7       1.6889      1.00000
      8       2.5583      1.00000
      9       4.1132     -0.00000
     10       4.3288     -0.00000
     11       4.9061     -0.00000
     12       5.7003     -0.00000
     13       6.6132     -0.00000
     14       7.3842     -0.00000
     15       7.5231     -0.00000
     16       8.9219      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0466      1.00000
      2      -4.1857      1.00000
      3      -2.7431      1.00000
      4      -0.8504      1.00000
      5      -0.0521      1.00000
      6       0.6696      1.00000
      7       1.6889      1.00000
      8       2.5583      1.00000
      9       4.1132     -0.00000
     10       4.3288     -0.00000
     11       4.9061     -0.00000
     12       5.7003     -0.00000
     13       6.6132     -0.00000
     14       7.3845     -0.00000
     15       7.5232     -0.00000
     16       8.9345      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8480      1.00000
      2      -0.8367      1.00000
      3      -0.8115      1.00000
      4      -0.0560      1.00000
      5      -0.0098      1.00000
      6      -0.0047      1.00000
      7       1.0610      1.00000
      8       1.0752      1.00000
      9       1.7651      1.00000
     10       2.7102      1.00001
     11       4.1448     -0.00000
     12       4.1480     -0.00000
     13       5.9923     -0.00000
     14       5.9943     -0.00000
     15       6.0227     -0.00000
     16       8.0767     -0.00000
 Fermi energy:         3.3839976857

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9025      1.00000
      2     -10.0516      1.00000
      3      -8.6060      1.00000
      4      -6.7200      1.00000
      5      -4.3225      1.00000
      6      -1.5577      1.00000
      7       1.6065      1.00000
      8       4.6678     -0.00000
      9       5.4082     -0.00000
     10       7.9307     -0.00000
     11       8.0032     -0.00000
     12      11.8980      0.00000
     13      12.1965      0.00000
     14      16.0610      0.00000
     15      16.3852      0.00000
     16      16.8444      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0689      1.00000
      2      -9.2159      1.00000
      3      -7.7674      1.00000
      4      -5.8699      1.00000
      5      -3.4579      1.00000
      6      -0.7107      1.00000
      7       2.4536      1.00000
      8       5.3827     -0.00000
      9       6.1013     -0.00000
     10       8.4817     -0.00000
     11       8.6372     -0.00000
     12       9.6986      0.00000
     13      10.2051      0.00000
     14      11.3744      0.00000
     15      12.5191      0.00000
     16      12.8438      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0689      1.00000
      2      -9.2159      1.00000
      3      -7.7674      1.00000
      4      -5.8699      1.00000
      5      -3.4579      1.00000
      6      -0.7107      1.00000
      7       2.4536      1.00000
      8       5.3827     -0.00000
      9       6.1013     -0.00000
     10       8.4817     -0.00000
     11       8.6372     -0.00000
     12       9.6986      0.00000
     13      10.2050      0.00000
     14      11.3742      0.00000
     15      12.5200      0.00000
     16      12.8344      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0689      1.00000
      2      -9.2159      1.00000
      3      -7.7674      1.00000
      4      -5.8699      1.00000
      5      -3.4579      1.00000
      6      -0.7107      1.00000
      7       2.4536      1.00000
      8       5.3827     -0.00000
      9       6.1013     -0.00000
     10       8.4817     -0.00000
     11       8.6372     -0.00000
     12       9.6986      0.00000
     13      10.2050      0.00000
     14      11.3743      0.00000
     15      12.5219      0.00000
     16      12.8473      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5651      1.00000
      2      -6.7044      1.00000
      3      -5.2493      1.00000
      4      -3.3239      1.00000
      5      -0.9181      1.00000
      6       1.6212      1.00000
      7       2.5034      1.00000
      8       3.4475      0.24690
      9       4.7712     -0.00000
     10       5.1324     -0.00000
     11       6.5670     -0.00000
     12       7.6943     -0.00000
     13       8.2094     -0.00000
     14       8.7179     -0.00000
     15      10.5355      0.00000
     16      10.8648      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5651      1.00000
      2      -6.7044      1.00000
      3      -5.2493      1.00000
      4      -3.3239      1.00000
      5      -0.9181      1.00000
      6       1.6212      1.00000
      7       2.5034      1.00000
      8       3.4475      0.24696
      9       4.7712     -0.00000
     10       5.1324     -0.00000
     11       6.5670     -0.00000
     12       7.6943     -0.00000
     13       8.2094     -0.00000
     14       8.7179     -0.00000
     15      10.5301      0.00000
     16      10.8491      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5651      1.00000
      2      -6.7044      1.00000
      3      -5.2493      1.00000
      4      -3.3239      1.00000
      5      -0.9181      1.00000
      6       1.6212      1.00000
      7       2.5034      1.00000
      8       3.4475      0.24700
      9       4.7712     -0.00000
     10       5.1324     -0.00000
     11       6.5670     -0.00000
     12       7.6943     -0.00000
     13       8.2094     -0.00000
     14       8.7179     -0.00000
     15      10.5384      0.00000
     16      10.8650      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3877      1.00000
      2      -3.3763      1.00000
      3      -2.5280      1.00000
      4      -2.5050      1.00000
      5      -1.3136      1.00000
      6      -0.9114      1.00000
      7       0.6910      1.00000
      8       1.4291      1.00000
      9       3.3854      0.49356
     10       3.5394      0.01621
     11       5.7213     -0.00000
     12       6.0592     -0.00000
     13       8.4006     -0.00000
     14       8.8862      0.00000
     15      10.5587      0.00000
     16      11.1129      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3877      1.00000
      2      -3.3763      1.00000
      3      -2.5280      1.00000
      4      -2.5051      1.00000
      5      -1.3136      1.00000
      6      -0.9114      1.00000
      7       0.6910      1.00000
      8       1.4291      1.00000
      9       3.3853      0.49372
     10       3.5394      0.01621
     11       5.7213     -0.00000
     12       6.0592     -0.00000
     13       8.4005     -0.00000
     14       8.8855      0.00000
     15      10.3986      0.00000
     16      10.6370      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3877      1.00000
      2      -3.3763      1.00000
      3      -2.5280      1.00000
      4      -2.5051      1.00000
      5      -1.3136      1.00000
      6      -0.9114      1.00000
      7       0.6910      1.00000
      8       1.4291      1.00000
      9       3.3853      0.49369
     10       3.5394      0.01621
     11       5.7213     -0.00000
     12       6.0592     -0.00000
     13       8.4005     -0.00000
     14       8.8855      0.00000
     15      10.4132      0.00000
     16      10.5404      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3997      1.00000
      2      -7.5426      1.00000
      3      -6.0895      1.00000
      4      -4.1697      1.00000
      5      -1.7474      1.00000
      6       0.9580      1.00000
      7       3.9661     -0.00015
      8       6.0218     -0.00000
      9       6.4764     -0.00000
     10       7.1826     -0.00000
     11       7.3331     -0.00000
     12       7.4130     -0.00000
     13       7.5926     -0.00000
     14       8.3591     -0.00000
     15       8.7364     -0.00000
     16      10.0876      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3997      1.00000
      2      -7.5426      1.00000
      3      -6.0895      1.00000
      4      -4.1697      1.00000
      5      -1.7474      1.00000
      6       0.9580      1.00000
      7       3.9661     -0.00015
      8       6.0218     -0.00000
      9       6.4764     -0.00000
     10       7.1826     -0.00000
     11       7.3331     -0.00000
     12       7.4130     -0.00000
     13       7.5926     -0.00000
     14       8.3594     -0.00000
     15       8.7442     -0.00000
     16      10.0848      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3997      1.00000
      2      -7.5426      1.00000
      3      -6.0895      1.00000
      4      -4.1697      1.00000
      5      -1.7474      1.00000
      6       0.9580      1.00000
      7       3.9661     -0.00015
      8       6.0218     -0.00000
      9       6.4764     -0.00000
     10       7.1826     -0.00000
     11       7.3331     -0.00000
     12       7.4130     -0.00000
     13       7.5926     -0.00000
     14       8.3569     -0.00000
     15       8.7361     -0.00000
     16      10.0764      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.1861      1.00000
      3      -2.7433      1.00000
      4      -0.8507      1.00000
      5      -0.0523      1.00000
      6       0.6692      1.00000
      7       1.6886      1.00000
      8       2.5580      1.00000
      9       4.1129     -0.00000
     10       4.3286     -0.00000
     11       4.9059     -0.00000
     12       5.7000     -0.00000
     13       6.6129     -0.00000
     14       7.3840     -0.00000
     15       7.5231     -0.00000
     16       9.0625      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.1861      1.00000
      3      -2.7433      1.00000
      4      -0.8507      1.00000
      5      -0.0523      1.00000
      6       0.6692      1.00000
      7       1.6886      1.00000
      8       2.5580      1.00000
      9       4.1129     -0.00000
     10       4.3286     -0.00000
     11       4.9059     -0.00000
     12       5.7000     -0.00000
     13       6.6129     -0.00000
     14       7.3839     -0.00000
     15       7.5234     -0.00000
     16       8.8698      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.1861      1.00000
      3      -2.7433      1.00000
      4      -0.8507      1.00000
      5      -0.0523      1.00000
      6       0.6692      1.00000
      7       1.6886      1.00000
      8       2.5580      1.00000
      9       4.1129     -0.00000
     10       4.3286     -0.00000
     11       4.9059     -0.00000
     12       5.7000     -0.00000
     13       6.6129     -0.00000
     14       7.3840     -0.00000
     15       7.5230     -0.00000
     16       8.9697      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.1861      1.00000
      3      -2.7433      1.00000
      4      -0.8507      1.00000
      5      -0.0523      1.00000
      6       0.6692      1.00000
      7       1.6886      1.00000
      8       2.5580      1.00000
      9       4.1129     -0.00000
     10       4.3286     -0.00000
     11       4.9059     -0.00000
     12       5.7000     -0.00000
     13       6.6129     -0.00000
     14       7.3840     -0.00000
     15       7.5226     -0.00000
     16       8.9141      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.1861      1.00000
      3      -2.7433      1.00000
      4      -0.8507      1.00000
      5      -0.0523      1.00000
      6       0.6692      1.00000
      7       1.6886      1.00000
      8       2.5580      1.00000
      9       4.1129     -0.00000
     10       4.3286     -0.00000
     11       4.9059     -0.00000
     12       5.7000     -0.00000
     13       6.6129     -0.00000
     14       7.3842     -0.00000
     15       7.5229     -0.00000
     16       8.8667      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0468      1.00000
      2      -4.1861      1.00000
      3      -2.7433      1.00000
      4      -0.8507      1.00000
      5      -0.0523      1.00000
      6       0.6692      1.00000
      7       1.6886      1.00000
      8       2.5580      1.00000
      9       4.1129     -0.00000
     10       4.3286     -0.00000
     11       4.9059     -0.00000
     12       5.7000     -0.00000
     13       6.6129     -0.00000
     14       7.3840     -0.00000
     15       7.5229     -0.00000
     16       8.9138      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8482      1.00000
      2      -0.8370      1.00000
      3      -0.8117      1.00000
      4      -0.0563      1.00000
      5      -0.0102      1.00000
      6      -0.0051      1.00000
      7       1.0607      1.00000
      8       1.0750      1.00000
      9       1.7649      1.00000
     10       2.7102      1.00001
     11       4.1446     -0.00000
     12       4.1478     -0.00000
     13       5.9919     -0.00000
     14       5.9939     -0.00000
     15       6.0225     -0.00000
     16       8.0701     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.763   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.763  23.487   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.763  23.487  -0.000  -0.004   0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.007  -0.011   0.000   5.469   0.000   0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.109 -62.542  -0.000  -0.086   0.000   0.000  -0.023  -0.000
-62.542  33.401   0.000   0.037  -0.000  -0.000   0.014   0.000
 -0.000   0.000   2.094   0.000   0.000  -0.325  -0.000  -0.000
 -0.086   0.037   0.000   1.664  -0.000  -0.000  -0.256   0.000
  0.000  -0.000   0.000  -0.000   2.094  -0.000   0.000  -0.325
  0.000  -0.000  -0.325  -0.000  -0.000   0.051  -0.000   0.000
 -0.023   0.014  -0.000  -0.256   0.000  -0.000   0.039  -0.000
 -0.000   0.000  -0.000   0.000  -0.325   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.006   0.003   0.000   0.001   0.000  -0.000  -0.000  -0.000
  0.003  -0.002  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.4300: real time     33.6776
    FORNL :  cpu time      0.3844: real time      0.3892
    FORCOR:  cpu time      1.9619: real time      1.9735
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.436E-06 -.652E-05 0.183E+03   0.436E-13 0.276E-13 -.181E+03   0.912E-06 0.658E-05 -.126E+01
   0.412E-05 -.251E-05 0.901E+02   -.293E-14 0.202E-14 -.910E+02   -.644E-06 0.401E-05 0.728E+00
   0.121E-04 -.255E-05 -.367E+00   -.133E-12 -.787E-13 0.325E+00   -.149E-04 0.207E-07 0.879E-01
   -.104E-04 0.215E-04 -.897E+02   0.134E-12 0.820E-13 0.906E+02   0.153E-04 -.176E-04 -.876E+00
   0.720E-04 -.321E-04 -.183E+03   -.513E-13 -.299E-13 0.181E+03   -.776E-04 0.334E-04 0.129E+01
 -----------------------------------------------------------------------------------------------
   0.819E-04 -.227E-04 0.153E-01   -.971E-14 0.313E-14 0.000E+00   -.769E-04 0.264E-04 -.252E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.018045
      0.00000      0.00000      2.33311         0.000003      0.000001     -0.106017
      1.42873      0.82488      4.66621        -0.000003     -0.000004      0.045909
      2.85746      1.64976      7.01971         0.000005      0.000004      0.016503
      0.00000      0.00000      9.34308        -0.000005      0.000000      0.061651
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000005     -0.010979


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14480448 eV

  energy  without entropy=      -14.13387985  energy(sigma->0) =      -14.14116293
 
 d Force = 0.3423901E-03[ 0.330E-03, 0.355E-03]  d Energy = 0.3612815E-03-0.189E-04
 d Force = 0.1136186E+01[ 0.114E+01, 0.114E+01]  d Ewald  = 0.1136186E+01-0.274E-07


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


    POTLOK:  cpu time      1.9594: real time      1.9714


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.197E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8630
 eigenvalue spectrum of G is  1.8630


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


    WAVPRE:  cpu time      0.0060: real time      0.0518
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0229
    POTLOK:  cpu time      1.9646: real time      1.9768
    EDDIAG:  cpu time     40.7788: real time     41.1242
    CHARGE:  cpu time      0.1141: real time      0.1152
 writing wavefunctions
     LOOP+:  cpu time    548.1212: real time    553.3439


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


    POTLOK:  cpu time      0.7262: real time      0.7319
    SETDIJ:  cpu time      1.2426: real time      1.2485
    TRIAL :  cpu time     40.6244: real time     40.9722
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1137: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time     42.7111: real time     43.0725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4396991E-03  (-0.1185735E-02)
 number of electron      15.0000000 magnetization      -0.0006036
 augmentation part       -0.0024753 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.14510580
  -Hartree energ DENC   =      -700.81384694
  -exchange      EXHF   =        33.34894121
  -V(xc)+E(xc)   XCENC  =       -83.54394323
  PAW double counting   =    103562.04328584  -103461.09463469
  entropy T*S    EENTRO =        -0.01091826
  eigenvalues    EBANDS =       -35.79974004
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14435652 eV

  energy without entropy =      -14.13343826  energy(sigma->0) =      -14.14071710
  exchange ACFDT corr.  =        -0.01105554  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7293
    SETDIJ:  cpu time      1.2416: real time      1.2476
    TRIAL :  cpu time     40.7815: real time     41.1294
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1142: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.8623: real time     43.2238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3508307E-04  (-0.5790320E-03)
 number of electron      15.0000000 magnetization      -0.0006072
 augmentation part       -0.0024751 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.14510580
  -Hartree energ DENC   =      -700.98947925
  -exchange      EXHF   =        33.34943933
  -V(xc)+E(xc)   XCENC  =       -83.54375937
  PAW double counting   =    103564.79169489  -103463.84307317
  entropy T*S    EENTRO =        -0.01092567
  eigenvalues    EBANDS =       -35.62478582
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14439160 eV

  energy without entropy =      -14.13346593  energy(sigma->0) =      -14.14074971
  exchange ACFDT corr.  =        -0.01106514  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7221: real time      0.7278
    SETDIJ:  cpu time      1.2429: real time      1.2491
    TRIAL :  cpu time     40.4644: real time     40.8107
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.5464: real time     42.9057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2972265E-03  (-0.2863695E-04)
 number of electron      15.0000000 magnetization      -0.0006111
 augmentation part       -0.0024748 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.14510580
  -Hartree energ DENC   =      -701.07031874
  -exchange      EXHF   =        33.34971413
  -V(xc)+E(xc)   XCENC  =       -83.54365360
  PAW double counting   =    103565.56574230  -103464.61713803
  entropy T*S    EENTRO =        -0.01091936
  eigenvalues    EBANDS =       -35.54459926
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14468883 eV

  energy without entropy =      -14.13376946  energy(sigma->0) =      -14.14104904
  exchange ACFDT corr.  =        -0.01107295  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7284
    SETDIJ:  cpu time      1.2428: real time      1.2485
    TRIAL :  cpu time     40.5528: real time     40.8998
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.6343: real time     42.9942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6288305E-04  (-0.2440346E-03)
 number of electron      15.0000000 magnetization      -0.0006151
 augmentation part       -0.0024744 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.14510580
  -Hartree energ DENC   =      -701.01301224
  -exchange      EXHF   =        33.34963620
  -V(xc)+E(xc)   XCENC  =       -83.54369294
  PAW double counting   =    103566.36950632  -103465.42089509
  entropy T*S    EENTRO =        -0.01090919
  eigenvalues    EBANDS =       -35.60173886
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14462594 eV

  energy without entropy =      -14.13371676  energy(sigma->0) =      -14.14098955
  exchange ACFDT corr.  =        -0.01106601  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7298
    SETDIJ:  cpu time      1.2430: real time      1.2488
    TRIAL :  cpu time     40.4648: real time     40.8110
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.5482: real time     42.9072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6784093E-04  (-0.1650801E-04)
 number of electron      15.0000000 magnetization      -0.0006195
 augmentation part       -0.0024735 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.14510580
  -Hartree energ DENC   =      -700.94560897
  -exchange      EXHF   =        33.34951899
  -V(xc)+E(xc)   XCENC  =       -83.54375176
  PAW double counting   =    103568.12673059  -103467.17812034
  entropy T*S    EENTRO =        -0.01090781
  eigenvalues    EBANDS =       -35.66904315
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14469378 eV

  energy without entropy =      -14.13378597  energy(sigma->0) =      -14.14105785
  exchange ACFDT corr.  =        -0.01105489  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7291
    SETDIJ:  cpu time      1.2451: real time      1.2510
    TRIAL :  cpu time     40.6139: real time     40.9631
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1141: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     42.6978: real time     43.0599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1332890E-04  (-0.3512463E-04)
 number of electron      15.0000000 magnetization      -0.0006240
 augmentation part       -0.0024722 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.14510580
  -Hartree energ DENC   =      -700.94895320
  -exchange      EXHF   =        33.34956377
  -V(xc)+E(xc)   XCENC  =       -83.54373638
  PAW double counting   =    103569.51717225  -103468.56857114
  entropy T*S    EENTRO =        -0.01091036
  eigenvalues    EBANDS =       -35.66576463
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14470711 eV

  energy without entropy =      -14.13379675  energy(sigma->0) =      -14.14107033
  exchange ACFDT corr.  =        -0.01105355  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2431: real time      1.2485
    TRIAL :  cpu time     40.5135: real time     40.8610
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.5957: real time     42.9555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2801695E-05  (-0.2689716E-04)
 number of electron      15.0000000 magnetization      -0.0006286
 augmentation part       -0.0024712 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.14510580
  -Hartree energ DENC   =      -700.98633384
  -exchange      EXHF   =        33.34967572
  -V(xc)+E(xc)   XCENC  =       -83.54368904
  PAW double counting   =    103570.91765869  -103469.96906536
  entropy T*S    EENTRO =        -0.01090947
  eigenvalues    EBANDS =       -35.62853017
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14470431 eV

  energy without entropy =      -14.13379484  energy(sigma->0) =      -14.14106782
  exchange ACFDT corr.  =        -0.01105651  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7297
    SETDIJ:  cpu time      1.2438: real time      1.2499
    TRIAL :  cpu time     40.0225: real time     40.3668
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     42.1060: real time     42.4634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1231085E-04  (-0.1062283E-06)
 number of electron      15.0000000 magnetization      -0.0006332
 augmentation part       -0.0024703 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.14510580
  -Hartree energ DENC   =      -701.00084012
  -exchange      EXHF   =        33.34971919
  -V(xc)+E(xc)   XCENC  =       -83.54367216
  PAW double counting   =    103572.53077960  -103471.58217941
  entropy T*S    EENTRO =        -0.01090653
  eigenvalues    EBANDS =       -35.61410430
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14471662 eV

  energy without entropy =      -14.13381010  energy(sigma->0) =      -14.14108111
  exchange ACFDT corr.  =        -0.01105560  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7296
    SETDIJ:  cpu time      1.2441: real time      1.2496
    TRIAL :  cpu time     40.5459: real time     40.8905
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.5409: real time     40.8801
    CHARGE:  cpu time      0.1140: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     83.1709: real time     83.8677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1776789E-05  (-0.8937753E-05)
 number of electron      15.0000000 magnetization      -0.0006379
 augmentation part       -0.0024695 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       403.14510580
  -Hartree energ DENC   =      -700.98851369
  -exchange      EXHF   =        33.34965462
  -V(xc)+E(xc)   XCENC  =       -83.54368509
  PAW double counting   =    103573.79841993  -103472.84981085
  entropy T*S    EENTRO =        -0.01090415
  eigenvalues    EBANDS =       -35.62639733
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14471484 eV

  energy without entropy =      -14.13381070  energy(sigma->0) =      -14.14108013
  exchange ACFDT corr.  =        -0.01105243  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9177


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7750       2 -69.8552       3 -69.6708       4 -69.8828       5 -69.8065
 
 
 
 E-fermi :   3.3842     XC(G=0):  -5.1142     alpha+bet : -8.9779

 Fermi energy:         3.3842054163

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9050      1.00000
      2     -10.0511      1.00000
      3      -8.6064      1.00000
      4      -6.7215      1.00000
      5      -4.3220      1.00000
      6      -1.5580      1.00000
      7       1.6078      1.00000
      8       4.6681     -0.00000
      9       5.4093     -0.00000
     10       7.9314     -0.00000
     11       8.0038     -0.00000
     12      11.8982      0.00000
     13      12.1973      0.00000
     14      16.0607      0.00000
     15      16.2501      0.00000
     16      16.5135      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0714      1.00000
      2      -9.2154      1.00000
      3      -7.7677      1.00000
      4      -5.8714      1.00000
      5      -3.4574      1.00000
      6      -0.7110      1.00000
      7       2.4549      1.00000
      8       5.3831     -0.00000
      9       6.1024     -0.00000
     10       8.4819     -0.00000
     11       8.6378     -0.00000
     12       9.6968      0.00000
     13      10.2056      0.00000
     14      11.3741      0.00000
     15      12.5138      0.00000
     16      12.7809      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0714      1.00000
      2      -9.2154      1.00000
      3      -7.7677      1.00000
      4      -5.8714      1.00000
      5      -3.4574      1.00000
      6      -0.7110      1.00000
      7       2.4549      1.00000
      8       5.3831     -0.00000
      9       6.1024     -0.00000
     10       8.4819     -0.00000
     11       8.6378     -0.00000
     12       9.6968      0.00000
     13      10.2058      0.00000
     14      11.3750      0.00000
     15      12.6934      0.00000
     16      12.9056      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0714      1.00000
      2      -9.2154      1.00000
      3      -7.7677      1.00000
      4      -5.8714      1.00000
      5      -3.4574      1.00000
      6      -0.7110      1.00000
      7       2.4549      1.00000
      8       5.3831     -0.00000
      9       6.1024     -0.00000
     10       8.4819     -0.00000
     11       8.6378     -0.00000
     12       9.6968      0.00000
     13      10.2056      0.00000
     14      11.3741      0.00000
     15      12.5158      0.00000
     16      12.8142      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5676      1.00000
      2      -6.7038      1.00000
      3      -5.2497      1.00000
      4      -3.3254      1.00000
      5      -0.9176      1.00000
      6       1.6205      1.00000
      7       2.5015      1.00000
      8       3.4486      0.24338
      9       4.7714     -0.00000
     10       5.1333     -0.00000
     11       6.5656     -0.00000
     12       7.6946     -0.00000
     13       8.2106     -0.00000
     14       8.7184     -0.00000
     15      10.5318      0.00000
     16      10.8568      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5676      1.00000
      2      -6.7038      1.00000
      3      -5.2497      1.00000
      4      -3.3254      1.00000
      5      -0.9176      1.00000
      6       1.6205      1.00000
      7       2.5015      1.00000
      8       3.4486      0.24337
      9       4.7714     -0.00000
     10       5.1333     -0.00000
     11       6.5656     -0.00000
     12       7.6946     -0.00000
     13       8.2106     -0.00000
     14       8.7184     -0.00000
     15      10.5277      0.00000
     16      10.8481      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5676      1.00000
      2      -6.7038      1.00000
      3      -5.2497      1.00000
      4      -3.3254      1.00000
      5      -0.9176      1.00000
      6       1.6205      1.00000
      7       2.5015      1.00000
      8       3.4486      0.24336
      9       4.7714     -0.00000
     10       5.1333     -0.00000
     11       6.5656     -0.00000
     12       7.6946     -0.00000
     13       8.2106     -0.00000
     14       8.7184     -0.00000
     15      10.5353      0.00000
     16      10.8667      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3899      1.00000
      2      -3.3790      1.00000
      3      -2.5268      1.00000
      4      -2.5047      1.00000
      5      -1.3140      1.00000
      6      -0.9117      1.00000
      7       0.6895      1.00000
      8       1.4279      1.00000
      9       3.3859      0.49350
     10       3.5400      0.01625
     11       5.7209     -0.00000
     12       6.0590     -0.00000
     13       8.4020     -0.00000
     14       8.8861      0.00000
     15      10.5347      0.00000
     16      10.9515      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3899      1.00000
      2      -3.3790      1.00000
      3      -2.5268      1.00000
      4      -2.5047      1.00000
      5      -1.3140      1.00000
      6      -0.9117      1.00000
      7       0.6895      1.00000
      8       1.4279      1.00000
      9       3.3859      0.49348
     10       3.5400      0.01625
     11       5.7209     -0.00000
     12       6.0590     -0.00000
     13       8.4020     -0.00000
     14       8.8861      0.00000
     15      10.5498      0.00000
     16      11.2596      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3899      1.00000
      2      -3.3790      1.00000
      3      -2.5268      1.00000
      4      -2.5047      1.00000
      5      -1.3140      1.00000
      6      -0.9117      1.00000
      7       0.6895      1.00000
      8       1.4279      1.00000
      9       3.3859      0.49347
     10       3.5400      0.01625
     11       5.7209     -0.00000
     12       6.0590     -0.00000
     13       8.4020     -0.00000
     14       8.8861      0.00000
     15      10.3355      0.00000
     16      10.5861      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4022      1.00000
      2      -7.5421      1.00000
      3      -6.0899      1.00000
      4      -4.1712      1.00000
      5      -1.7469      1.00000
      6       0.9577      1.00000
      7       3.9670     -0.00015
      8       6.0207     -0.00000
      9       6.4748     -0.00000
     10       7.1829     -0.00000
     11       7.3319     -0.00000
     12       7.4144     -0.00000
     13       7.5936     -0.00000
     14       8.3574     -0.00000
     15       8.7394     -0.00000
     16      10.0737      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4022      1.00000
      2      -7.5421      1.00000
      3      -6.0899      1.00000
      4      -4.1712      1.00000
      5      -1.7469      1.00000
      6       0.9577      1.00000
      7       3.9670     -0.00015
      8       6.0207     -0.00000
      9       6.4748     -0.00000
     10       7.1829     -0.00000
     11       7.3319     -0.00000
     12       7.4144     -0.00000
     13       7.5936     -0.00000
     14       8.3591     -0.00000
     15       8.7358     -0.00000
     16      10.0770      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4022      1.00000
      2      -7.5421      1.00000
      3      -6.0899      1.00000
      4      -4.1712      1.00000
      5      -1.7469      1.00000
      6       0.9577      1.00000
      7       3.9670     -0.00015
      8       6.0207     -0.00000
      9       6.4748     -0.00000
     10       7.1829     -0.00000
     11       7.3319     -0.00000
     12       7.4144     -0.00000
     13       7.5936     -0.00000
     14       8.3584     -0.00000
     15       8.7364     -0.00000
     16      10.0798      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0493      1.00000
      2      -4.1854      1.00000
      3      -2.7437      1.00000
      4      -0.8521      1.00000
      5      -0.0549      1.00000
      6       0.6700      1.00000
      7       1.6889      1.00000
      8       2.5580      1.00000
      9       4.1123     -0.00000
     10       4.3273     -0.00000
     11       4.9040     -0.00000
     12       5.7005     -0.00000
     13       6.6135     -0.00000
     14       7.3842     -0.00000
     15       7.5236     -0.00000
     16       8.8925      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0493      1.00000
      2      -4.1854      1.00000
      3      -2.7437      1.00000
      4      -0.8521      1.00000
      5      -0.0549      1.00000
      6       0.6700      1.00000
      7       1.6889      1.00000
      8       2.5580      1.00000
      9       4.1123     -0.00000
     10       4.3273     -0.00000
     11       4.9040     -0.00000
     12       5.7005     -0.00000
     13       6.6135     -0.00000
     14       7.3843     -0.00000
     15       7.5237     -0.00000
     16       8.8906      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0493      1.00000
      2      -4.1854      1.00000
      3      -2.7437      1.00000
      4      -0.8521      1.00000
      5      -0.0549      1.00000
      6       0.6700      1.00000
      7       1.6889      1.00000
      8       2.5580      1.00000
      9       4.1123     -0.00000
     10       4.3273     -0.00000
     11       4.9040     -0.00000
     12       5.7005     -0.00000
     13       6.6135     -0.00000
     14       7.3842     -0.00000
     15       7.5237     -0.00000
     16       8.9237      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0493      1.00000
      2      -4.1854      1.00000
      3      -2.7437      1.00000
      4      -0.8521      1.00000
      5      -0.0549      1.00000
      6       0.6700      1.00000
      7       1.6889      1.00000
      8       2.5580      1.00000
      9       4.1123     -0.00000
     10       4.3273     -0.00000
     11       4.9040     -0.00000
     12       5.7005     -0.00000
     13       6.6136     -0.00000
     14       7.3842     -0.00000
     15       7.5239     -0.00000
     16       8.8675      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0493      1.00000
      2      -4.1854      1.00000
      3      -2.7437      1.00000
      4      -0.8521      1.00000
      5      -0.0549      1.00000
      6       0.6700      1.00000
      7       1.6889      1.00000
      8       2.5580      1.00000
      9       4.1123     -0.00000
     10       4.3273     -0.00000
     11       4.9040     -0.00000
     12       5.7005     -0.00000
     13       6.6135     -0.00000
     14       7.3842     -0.00000
     15       7.5237     -0.00000
     16       8.9201      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0493      1.00000
      2      -4.1854      1.00000
      3      -2.7437      1.00000
      4      -0.8521      1.00000
      5      -0.0549      1.00000
      6       0.6700      1.00000
      7       1.6889      1.00000
      8       2.5580      1.00000
      9       4.1123     -0.00000
     10       4.3273     -0.00000
     11       4.9040     -0.00000
     12       5.7005     -0.00000
     13       6.6135     -0.00000
     14       7.3843     -0.00000
     15       7.5238     -0.00000
     16       8.9300      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8500      1.00000
      2      -0.8399      1.00000
      3      -0.8143      1.00000
      4      -0.0568      1.00000
      5      -0.0087      1.00000
      6      -0.0044      1.00000
      7       1.0608      1.00000
      8       1.0739      1.00000
      9       1.7645      1.00000
     10       2.7088      1.00001
     11       4.1432     -0.00000
     12       4.1467     -0.00000
     13       5.9925     -0.00000
     14       5.9944     -0.00000
     15       6.0234     -0.00000
     16       8.0737     -0.00000
 Fermi energy:         3.3842054163

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9052      1.00000
      2     -10.0514      1.00000
      3      -8.6066      1.00000
      4      -6.7217      1.00000
      5      -4.3223      1.00000
      6      -1.5582      1.00000
      7       1.6076      1.00000
      8       4.6680     -0.00000
      9       5.4093     -0.00000
     10       7.9313     -0.00000
     11       8.0037     -0.00000
     12      11.8981      0.00000
     13      12.1972      0.00000
     14      16.0549      0.00000
     15      16.3396      0.00000
     16      16.7565      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0716      1.00000
      2      -9.2157      1.00000
      3      -7.7680      1.00000
      4      -5.8716      1.00000
      5      -3.4578      1.00000
      6      -0.7112      1.00000
      7       2.4547      1.00000
      8       5.3830     -0.00000
      9       6.1024     -0.00000
     10       8.4818     -0.00000
     11       8.6377     -0.00000
     12       9.6966      0.00000
     13      10.2053      0.00000
     14      11.3739      0.00000
     15      12.5181      0.00000
     16      12.8390      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0716      1.00000
      2      -9.2157      1.00000
      3      -7.7680      1.00000
      4      -5.8716      1.00000
      5      -3.4578      1.00000
      6      -0.7112      1.00000
      7       2.4547      1.00000
      8       5.3830     -0.00000
      9       6.1024     -0.00000
     10       8.4818     -0.00000
     11       8.6377     -0.00000
     12       9.6966      0.00000
     13      10.2052      0.00000
     14      11.3738      0.00000
     15      12.5182      0.00000
     16      12.8297      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0716      1.00000
      2      -9.2157      1.00000
      3      -7.7680      1.00000
      4      -5.8716      1.00000
      5      -3.4578      1.00000
      6      -0.7112      1.00000
      7       2.4547      1.00000
      8       5.3830     -0.00000
      9       6.1024     -0.00000
     10       8.4818     -0.00000
     11       8.6377     -0.00000
     12       9.6966      0.00000
     13      10.2052      0.00000
     14      11.3739      0.00000
     15      12.5202      0.00000
     16      12.8421      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5678      1.00000
      2      -6.7041      1.00000
      3      -5.2499      1.00000
      4      -3.3257      1.00000
      5      -0.9180      1.00000
      6       1.6203      1.00000
      7       2.5012      1.00000
      8       3.4480      0.24543
      9       4.7710     -0.00000
     10       5.1332     -0.00000
     11       6.5653     -0.00000
     12       7.6944     -0.00000
     13       8.2105     -0.00000
     14       8.7180     -0.00000
     15      10.5337      0.00000
     16      10.8629      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5678      1.00000
      2      -6.7042      1.00000
      3      -5.2499      1.00000
      4      -3.3257      1.00000
      5      -0.9180      1.00000
      6       1.6203      1.00000
      7       2.5012      1.00000
      8       3.4480      0.24547
      9       4.7710     -0.00000
     10       5.1332     -0.00000
     11       6.5653     -0.00000
     12       7.6944     -0.00000
     13       8.2105     -0.00000
     14       8.7180     -0.00000
     15      10.5292      0.00000
     16      10.8487      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5678      1.00000
      2      -6.7042      1.00000
      3      -5.2499      1.00000
      4      -3.3257      1.00000
      5      -0.9180      1.00000
      6       1.6203      1.00000
      7       2.5012      1.00000
      8       3.4480      0.24548
      9       4.7710     -0.00000
     10       5.1332     -0.00000
     11       6.5653     -0.00000
     12       7.6944     -0.00000
     13       8.2105     -0.00000
     14       8.7180     -0.00000
     15      10.5355      0.00000
     16      10.8631      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3902      1.00000
      2      -3.3792      1.00000
      3      -2.5273      1.00000
      4      -2.5051      1.00000
      5      -1.3143      1.00000
      6      -0.9119      1.00000
      7       0.6894      1.00000
      8       1.4275      1.00000
      9       3.3852      0.49649
     10       3.5397      0.01667
     11       5.7205     -0.00000
     12       6.0588     -0.00000
     13       8.4017     -0.00000
     14       8.8863      0.00000
     15      10.5209      0.00000
     16      10.8054      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3902      1.00000
      2      -3.3792      1.00000
      3      -2.5273      1.00000
      4      -2.5051      1.00000
      5      -1.3143      1.00000
      6      -0.9119      1.00000
      7       0.6894      1.00000
      8       1.4275      1.00000
      9       3.3852      0.49658
     10       3.5397      0.01666
     11       5.7205     -0.00000
     12       6.0588     -0.00000
     13       8.4017     -0.00000
     14       8.8860      0.00000
     15      10.3393      0.00000
     16      10.6143      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3902      1.00000
      2      -3.3792      1.00000
      3      -2.5273      1.00000
      4      -2.5051      1.00000
      5      -1.3143      1.00000
      6      -0.9119      1.00000
      7       0.6894      1.00000
      8       1.4275      1.00000
      9       3.3852      0.49658
     10       3.5397      0.01666
     11       5.7205     -0.00000
     12       6.0588     -0.00000
     13       8.4017     -0.00000
     14       8.8859      0.00000
     15      10.3039      0.00000
     16      10.5897      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4024      1.00000
      2      -7.5424      1.00000
      3      -6.0901      1.00000
      4      -4.1715      1.00000
      5      -1.7473      1.00000
      6       0.9575      1.00000
      7       3.9668     -0.00015
      8       6.0204     -0.00000
      9       6.4746     -0.00000
     10       7.1825     -0.00000
     11       7.3317     -0.00000
     12       7.4140     -0.00000
     13       7.5935     -0.00000
     14       8.3571     -0.00000
     15       8.7354     -0.00000
     16      10.0846      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4024      1.00000
      2      -7.5424      1.00000
      3      -6.0901      1.00000
      4      -4.1715      1.00000
      5      -1.7473      1.00000
      6       0.9575      1.00000
      7       3.9668     -0.00015
      8       6.0204     -0.00000
      9       6.4746     -0.00000
     10       7.1825     -0.00000
     11       7.3317     -0.00000
     12       7.4140     -0.00000
     13       7.5935     -0.00000
     14       8.3573     -0.00000
     15       8.7377     -0.00000
     16      10.0822      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4024      1.00000
      2      -7.5424      1.00000
      3      -6.0901      1.00000
      4      -4.1715      1.00000
      5      -1.7473      1.00000
      6       0.9575      1.00000
      7       3.9668     -0.00015
      8       6.0204     -0.00000
      9       6.4746     -0.00000
     10       7.1825     -0.00000
     11       7.3317     -0.00000
     12       7.4140     -0.00000
     13       7.5935     -0.00000
     14       8.3564     -0.00000
     15       8.7353     -0.00000
     16      10.0758      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0495      1.00000
      2      -4.1858      1.00000
      3      -2.7439      1.00000
      4      -0.8524      1.00000
      5      -0.0552      1.00000
      6       0.6696      1.00000
      7       1.6885      1.00000
      8       2.5577      1.00000
      9       4.1119     -0.00000
     10       4.3271     -0.00000
     11       4.9037     -0.00000
     12       5.7001     -0.00000
     13       6.6131     -0.00000
     14       7.3839     -0.00000
     15       7.5236     -0.00000
     16       8.9872      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0495      1.00000
      2      -4.1858      1.00000
      3      -2.7439      1.00000
      4      -0.8524      1.00000
      5      -0.0552      1.00000
      6       0.6696      1.00000
      7       1.6885      1.00000
      8       2.5577      1.00000
      9       4.1119     -0.00000
     10       4.3271     -0.00000
     11       4.9037     -0.00000
     12       5.7001     -0.00000
     13       6.6131     -0.00000
     14       7.3839     -0.00000
     15       7.5237     -0.00000
     16       8.8612      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0495      1.00000
      2      -4.1858      1.00000
      3      -2.7439      1.00000
      4      -0.8524      1.00000
      5      -0.0552      1.00000
      6       0.6696      1.00000
      7       1.6885      1.00000
      8       2.5577      1.00000
      9       4.1119     -0.00000
     10       4.3271     -0.00000
     11       4.9037     -0.00000
     12       5.7001     -0.00000
     13       6.6131     -0.00000
     14       7.3839     -0.00000
     15       7.5236     -0.00000
     16       8.9092      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0495      1.00000
      2      -4.1858      1.00000
      3      -2.7439      1.00000
      4      -0.8524      1.00000
      5      -0.0552      1.00000
      6       0.6696      1.00000
      7       1.6885      1.00000
      8       2.5577      1.00000
      9       4.1119     -0.00000
     10       4.3271     -0.00000
     11       4.9037     -0.00000
     12       5.7001     -0.00000
     13       6.6131     -0.00000
     14       7.3839     -0.00000
     15       7.5234     -0.00000
     16       8.9111      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0495      1.00000
      2      -4.1858      1.00000
      3      -2.7439      1.00000
      4      -0.8524      1.00000
      5      -0.0552      1.00000
      6       0.6696      1.00000
      7       1.6885      1.00000
      8       2.5577      1.00000
      9       4.1119     -0.00000
     10       4.3271     -0.00000
     11       4.9037     -0.00000
     12       5.7001     -0.00000
     13       6.6131     -0.00000
     14       7.3840     -0.00000
     15       7.5235     -0.00000
     16       8.8652      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0495      1.00000
      2      -4.1858      1.00000
      3      -2.7439      1.00000
      4      -0.8524      1.00000
      5      -0.0552      1.00000
      6       0.6696      1.00000
      7       1.6885      1.00000
      8       2.5577      1.00000
      9       4.1119     -0.00000
     10       4.3271     -0.00000
     11       4.9037     -0.00000
     12       5.7001     -0.00000
     13       6.6131     -0.00000
     14       7.3839     -0.00000
     15       7.5235     -0.00000
     16       8.9106      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8502      1.00000
      2      -0.8401      1.00000
      3      -0.8145      1.00000
      4      -0.0570      1.00000
      5      -0.0091      1.00000
      6      -0.0047      1.00000
      7       1.0605      1.00000
      8       1.0736      1.00000
      9       1.7644      1.00000
     10       2.7087      1.00001
     11       4.1429     -0.00000
     12       4.1464     -0.00000
     13       5.9920     -0.00000
     14       5.9939     -0.00000
     15       6.0232     -0.00000
     16       8.0694     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.763   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.763  23.487   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.007  -0.011   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763   0.000  -0.002  -0.000   0.000  -0.007   0.000
 13.763  23.487   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.007  -0.011   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.102 -62.538  -0.000  -0.087  -0.000   0.000  -0.023   0.000
-62.538  33.399   0.000   0.037   0.000  -0.000   0.014  -0.000
 -0.000   0.000   2.093   0.000   0.000  -0.325  -0.000   0.000
 -0.087   0.037   0.000   1.664  -0.000  -0.000  -0.256   0.000
 -0.000   0.000   0.000  -0.000   2.093   0.000  -0.000  -0.325
  0.000  -0.000  -0.325  -0.000   0.000   0.051   0.000  -0.000
 -0.023   0.014  -0.000  -0.256  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000   0.000  -0.325  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.006   0.003   0.000   0.001   0.000  -0.000  -0.000  -0.000
  0.003  -0.002  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.4517: real time     33.6986
    FORNL :  cpu time      0.3813: real time      0.3864
    FORCOR:  cpu time      1.9548: real time      1.9659
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.112E-04 -.759E-05 0.183E+03   0.436E-13 0.276E-13 -.181E+03   0.124E-04 0.755E-05 -.126E+01
   0.356E-05 -.511E-05 0.902E+02   -.312E-14 0.216E-14 -.910E+02   -.368E-05 0.613E-05 0.729E+00
   -.496E-05 0.124E-04 -.324E+00   -.135E-12 -.827E-13 0.297E+00   0.337E-05 -.119E-04 0.809E-01
   0.295E-05 -.305E-05 -.897E+02   0.137E-12 0.874E-13 0.906E+02   -.308E-05 0.295E-05 -.862E+00
   -.962E-05 -.107E-04 -.183E+03   -.525E-13 -.314E-13 0.182E+03   0.965E-05 0.127E-04 0.129E+01
 -----------------------------------------------------------------------------------------------
   -.199E-04 -.148E-04 0.390E-01   -.971E-14 0.313E-14 -.568E-13   0.187E-04 0.174E-04 -.210E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002     -0.000001     -0.029000
      0.00000      0.00000      2.33311         0.000000      0.000000     -0.107613
      1.42873      0.82488      4.66621        -0.000002     -0.000000      0.048652
      2.85746      1.64976      7.01788         0.000000     -0.000000      0.032614
      0.00000      0.00000      9.34224         0.000000      0.000001      0.055347
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000003      0.017648


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14471484 eV

  energy  without entropy=      -14.13381070  energy(sigma->0) =      -14.14108013
 
 d Force =-0.9365966E-04[-0.106E-03,-0.815E-04]  d Energy =-0.8963079E-04-0.403E-05
 d Force =-0.3169334E+00[-0.317E+00,-0.317E+00]  d Ewald  =-0.3169334E+00 0.224E-08


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


    POTLOK:  cpu time      1.9657: real time      1.9771


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.199E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6783
 eigenvalue spectrum of G is  1.6783


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


    WAVPRE:  cpu time      0.0060: real time      0.0698
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0231
    POTLOK:  cpu time      1.9597: real time      1.9713
    EDDIAG:  cpu time     40.4273: real time     40.7688
    CHARGE:  cpu time      0.1139: real time      0.1151
 writing wavefunctions
     LOOP+:  cpu time    504.4086: real time    508.8930


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


    POTLOK:  cpu time      0.7250: real time      0.7313
    SETDIJ:  cpu time      1.2457: real time      1.2511
    TRIAL :  cpu time     40.7172: real time     41.0630
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1136: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     42.8059: real time     43.1658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7408277E-03  (-0.3025083E-02)
 number of electron      15.0000000 magnetization      -0.0006668
 augmentation part       -0.0025037 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.34015586
  -Hartree energ DENC   =      -700.47826078
  -exchange      EXHF   =        33.34759323
  -V(xc)+E(xc)   XCENC  =       -83.54444586
  PAW double counting   =    103567.56055847  -103466.61174212
  entropy T*S    EENTRO =        -0.01083663
  eigenvalues    EBANDS =       -35.32836312
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14397579 eV

  energy without entropy =      -14.13313917  energy(sigma->0) =      -14.14036359
  exchange ACFDT corr.  =        -0.01098183  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7237: real time      0.7293
    SETDIJ:  cpu time      1.2450: real time      1.2507
    TRIAL :  cpu time     40.8533: real time     41.2018
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     42.9376: real time     43.2986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1107190E-03  (-0.1543362E-02)
 number of electron      15.0000000 magnetization      -0.0006682
 augmentation part       -0.0025044 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.34015586
  -Hartree energ DENC   =      -700.21562410
  -exchange      EXHF   =        33.34651184
  -V(xc)+E(xc)   XCENC  =       -83.54484725
  PAW double counting   =    103564.86672206  -103463.91789881
  entropy T*S    EENTRO =        -0.01081449
  eigenvalues    EBANDS =       -35.58965374
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14408651 eV

  energy without entropy =      -14.13327203  energy(sigma->0) =      -14.14048168
  exchange ACFDT corr.  =        -0.01096031  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7293
    SETDIJ:  cpu time      1.2439: real time      1.2493
    TRIAL :  cpu time     40.4083: real time     40.7568
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     42.4912: real time     42.8523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7941936E-03  (-0.7556730E-04)
 number of electron      15.0000000 magnetization      -0.0006710
 augmentation part       -0.0025053 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.34015586
  -Hartree energ DENC   =      -700.07365738
  -exchange      EXHF   =        33.34569419
  -V(xc)+E(xc)   XCENC  =       -83.54516052
  PAW double counting   =    103567.13985187  -103466.19100649
  entropy T*S    EENTRO =        -0.01081403
  eigenvalues    EBANDS =       -35.73132799
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14488071 eV

  energy without entropy =      -14.13406667  energy(sigma->0) =      -14.14127603
  exchange ACFDT corr.  =        -0.01093486  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7284
    SETDIJ:  cpu time      1.2447: real time      1.2504
    TRIAL :  cpu time     40.4923: real time     40.8391
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1141: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     42.5755: real time     42.9352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1500299E-03  (-0.6271672E-03)
 number of electron      15.0000000 magnetization      -0.0006751
 augmentation part       -0.0025067 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.34015586
  -Hartree energ DENC   =      -700.13401277
  -exchange      EXHF   =        33.34555534
  -V(xc)+E(xc)   XCENC  =       -83.54520832
  PAW double counting   =    103570.02662187  -103469.07778992
  entropy T*S    EENTRO =        -0.01082347
  eigenvalues    EBANDS =       -35.67062294
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14473068 eV

  energy without entropy =      -14.13390720  energy(sigma->0) =      -14.14112285
  exchange ACFDT corr.  =        -0.01093314  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7297
    SETDIJ:  cpu time      1.2456: real time      1.2508
    TRIAL :  cpu time     40.7955: real time     41.1417
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     42.8805: real time     43.2391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1688410E-03  (-0.5688810E-04)
 number of electron      15.0000000 magnetization      -0.0006793
 augmentation part       -0.0025084 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.34015586
  -Hartree energ DENC   =      -700.22528759
  -exchange      EXHF   =        33.34572060
  -V(xc)+E(xc)   XCENC  =       -83.54513861
  PAW double counting   =    103571.77500743  -103470.82620067
  entropy T*S    EENTRO =        -0.01082068
  eigenvalues    EBANDS =       -35.57971733
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14489952 eV

  energy without entropy =      -14.13407884  energy(sigma->0) =      -14.14129263
  exchange ACFDT corr.  =        -0.01094271  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7303
    SETDIJ:  cpu time      1.2431: real time      1.2485
    TRIAL :  cpu time     40.9272: real time     41.2749
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     43.0107: real time     43.3710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4330056E-04  (-0.8091766E-04)
 number of electron      15.0000000 magnetization      -0.0006837
 augmentation part       -0.0025092 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.34015586
  -Hartree energ DENC   =      -700.22955201
  -exchange      EXHF   =        33.34581809
  -V(xc)+E(xc)   XCENC  =       -83.54511374
  PAW double counting   =    103575.08318404  -103474.13440546
  entropy T*S    EENTRO =        -0.01081259
  eigenvalues    EBANDS =       -35.57559317
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14494282 eV

  energy without entropy =      -14.13413023  energy(sigma->0) =      -14.14133862
  exchange ACFDT corr.  =        -0.01093937  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7290
    SETDIJ:  cpu time      1.2450: real time      1.2508
    TRIAL :  cpu time     40.2998: real time     40.6467
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1139: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     42.3834: real time     42.7432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1049340E-04  (-0.7235960E-04)
 number of electron      15.0000000 magnetization      -0.0006882
 augmentation part       -0.0025087 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.34015586
  -Hartree energ DENC   =      -700.18943364
  -exchange      EXHF   =        33.34582717
  -V(xc)+E(xc)   XCENC  =       -83.54512613
  PAW double counting   =    103579.23826176  -103478.28950595
  entropy T*S    EENTRO =        -0.01080975
  eigenvalues    EBANDS =       -35.61568305
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14493232 eV

  energy without entropy =      -14.13412258  energy(sigma->0) =      -14.14132908
  exchange ACFDT corr.  =        -0.01093037  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7296
    SETDIJ:  cpu time      1.2439: real time      1.2493
    TRIAL :  cpu time     40.8207: real time     41.1676
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.9045: real time     43.2640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3228307E-04  (-0.3036646E-06)
 number of electron      15.0000000 magnetization      -0.0006929
 augmentation part       -0.0025077 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.34015586
  -Hartree energ DENC   =      -700.17664301
  -exchange      EXHF   =        33.34586255
  -V(xc)+E(xc)   XCENC  =       -83.54511774
  PAW double counting   =    103582.94477920  -103481.99603650
  entropy T*S    EENTRO =        -0.01080894
  eigenvalues    EBANDS =       -35.62853947
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14496461 eV

  energy without entropy =      -14.13415567  energy(sigma->0) =      -14.14136163
  exchange ACFDT corr.  =        -0.01092692  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7296
    SETDIJ:  cpu time      1.2390: real time      1.2444
    TRIAL :  cpu time     40.8554: real time     41.2022
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     42.9337: real time     43.2930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3545720E-05  (-0.2256402E-04)
 number of electron      15.0000000 magnetization      -0.0006974
 augmentation part       -0.0025064 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.34015586
  -Hartree energ DENC   =      -700.19372617
  -exchange      EXHF   =        33.34592782
  -V(xc)+E(xc)   XCENC  =       -83.54509470
  PAW double counting   =    103586.63617252  -103485.68743072
  entropy T*S    EENTRO =        -0.01080689
  eigenvalues    EBANDS =       -35.61154097
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14496106 eV

  energy without entropy =      -14.13415417  energy(sigma->0) =      -14.14135877
  exchange ACFDT corr.  =        -0.01092552  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7294
    SETDIJ:  cpu time      1.2441: real time      1.2496
    TRIAL :  cpu time     40.6996: real time     41.0446
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.6325: real time     40.9745
    CHARGE:  cpu time      0.1141: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     83.4158: real time     84.1152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4858855E-05  (-0.4478040E-05)
 number of electron      15.0000000 magnetization      -0.0007020
 augmentation part       -0.0025052 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       402.34015586
  -Hartree energ DENC   =      -700.20795741
  -exchange      EXHF   =        33.34594048
  -V(xc)+E(xc)   XCENC  =       -83.54508600
  PAW double counting   =    103590.21006959  -103489.26132869
  entropy T*S    EENTRO =        -0.01080427
  eigenvalues    EBANDS =       -35.59735524
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14496592 eV

  energy without entropy =      -14.13416165  energy(sigma->0) =      -14.14136450
  exchange ACFDT corr.  =        -0.01092278  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9883


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7735       2 -69.8544       3 -69.6676       4 -69.8831       5 -69.8068
 
 
 
 E-fermi :   3.3847     XC(G=0):  -5.1147     alpha+bet : -8.9779

 Fermi energy:         3.3847421422

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9004      1.00000
      2     -10.0490      1.00000
      3      -8.6042      1.00000
      4      -6.7203      1.00000
      5      -4.3236      1.00000
      6      -1.5576      1.00000
      7       1.6053      1.00000
      8       4.6658     -0.00000
      9       5.4077     -0.00000
     10       7.9304     -0.00000
     11       8.0021     -0.00000
     12      11.8976      0.00000
     13      12.1958      0.00000
     14      16.0628      0.00000
     15      16.2207      0.00000
     16      16.4400      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0668      1.00000
      2      -9.2132      1.00000
      3      -7.7656      1.00000
      4      -5.8701      1.00000
      5      -3.4590      1.00000
      6      -0.7106      1.00000
      7       2.4524      1.00000
      8       5.3809     -0.00000
      9       6.1008     -0.00000
     10       8.4817     -0.00000
     11       8.6366     -0.00000
     12       9.7002      0.00000
     13      10.2081      0.00000
     14      11.3761      0.00000
     15      12.5127      0.00000
     16      12.7798      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0668      1.00000
      2      -9.2132      1.00000
      3      -7.7656      1.00000
      4      -5.8701      1.00000
      5      -3.4590      1.00000
      6      -0.7106      1.00000
      7       2.4524      1.00000
      8       5.3809     -0.00000
      9       6.1008     -0.00000
     10       8.4817     -0.00000
     11       8.6366     -0.00000
     12       9.7002      0.00000
     13      10.2082      0.00000
     14      11.3763      0.00000
     15      12.6790      0.00000
     16      12.8887      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0668      1.00000
      2      -9.2132      1.00000
      3      -7.7656      1.00000
      4      -5.8701      1.00000
      5      -3.4590      1.00000
      6      -0.7106      1.00000
      7       2.4524      1.00000
      8       5.3809     -0.00000
      9       6.1008     -0.00000
     10       8.4817     -0.00000
     11       8.6366     -0.00000
     12       9.7002      0.00000
     13      10.2082      0.00000
     14      11.3761      0.00000
     15      12.5143      0.00000
     16      12.8099      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5629      1.00000
      2      -6.7015      1.00000
      3      -5.2475      1.00000
      4      -3.3242      1.00000
      5      -0.9194      1.00000
      6       1.6215      1.00000
      7       2.5056      1.00000
      8       3.4516      0.23533
      9       4.7732     -0.00000
     10       5.1314     -0.00000
     11       6.5669     -0.00000
     12       7.6924     -0.00000
     13       8.2090     -0.00000
     14       8.7168     -0.00000
     15      10.5297      0.00000
     16      10.8547      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5629      1.00000
      2      -6.7015      1.00000
      3      -5.2475      1.00000
      4      -3.3242      1.00000
      5      -0.9194      1.00000
      6       1.6215      1.00000
      7       2.5056      1.00000
      8       3.4516      0.23533
      9       4.7732     -0.00000
     10       5.1314     -0.00000
     11       6.5669     -0.00000
     12       7.6924     -0.00000
     13       8.2090     -0.00000
     14       8.7168     -0.00000
     15      10.5264      0.00000
     16      10.8460      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5629      1.00000
      2      -6.7015      1.00000
      3      -5.2475      1.00000
      4      -3.3242      1.00000
      5      -0.9194      1.00000
      6       1.6215      1.00000
      7       2.5056      1.00000
      8       3.4516      0.23532
      9       4.7732     -0.00000
     10       5.1314     -0.00000
     11       6.5669     -0.00000
     12       7.6924     -0.00000
     13       8.2090     -0.00000
     14       8.7168     -0.00000
     15      10.5324      0.00000
     16      10.8627      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3850      1.00000
      2      -3.3741      1.00000
      3      -2.5244      1.00000
      4      -2.5017      1.00000
      5      -1.3117      1.00000
      6      -0.9094      1.00000
      7       0.6909      1.00000
      8       1.4287      1.00000
      9       3.3831      0.50628
     10       3.5383      0.01917
     11       5.7210     -0.00000
     12       6.0590     -0.00000
     13       8.3990     -0.00000
     14       8.8845      0.00000
     15      10.5108      0.00000
     16      10.6933      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3850      1.00000
      2      -3.3741      1.00000
      3      -2.5244      1.00000
      4      -2.5017      1.00000
      5      -1.3117      1.00000
      6      -0.9094      1.00000
      7       0.6909      1.00000
      8       1.4286      1.00000
      9       3.3831      0.50628
     10       3.5383      0.01918
     11       5.7210     -0.00000
     12       6.0590     -0.00000
     13       8.3989     -0.00000
     14       8.8845      0.00000
     15      10.5377      0.00000
     16      11.0407      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3850      1.00000
      2      -3.3741      1.00000
      3      -2.5244      1.00000
      4      -2.5017      1.00000
      5      -1.3117      1.00000
      6      -0.9094      1.00000
      7       0.6909      1.00000
      8       1.4286      1.00000
      9       3.3831      0.50629
     10       3.5383      0.01917
     11       5.7210     -0.00000
     12       6.0590     -0.00000
     13       8.3989     -0.00000
     14       8.8845      0.00000
     15      10.3071      0.00000
     16      10.5770      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3976      1.00000
      2      -7.5399      1.00000
      3      -6.0877      1.00000
      4      -4.1700      1.00000
      5      -1.7486      1.00000
      6       0.9580      1.00000
      7       3.9652     -0.00016
      8       6.0234     -0.00000
      9       6.4784     -0.00000
     10       7.1857     -0.00000
     11       7.3324     -0.00000
     12       7.4163     -0.00000
     13       7.5924     -0.00000
     14       8.3587     -0.00000
     15       8.7388     -0.00000
     16      10.0730      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3976      1.00000
      2      -7.5399      1.00000
      3      -6.0877      1.00000
      4      -4.1700      1.00000
      5      -1.7486      1.00000
      6       0.9580      1.00000
      7       3.9652     -0.00016
      8       6.0234     -0.00000
      9       6.4784     -0.00000
     10       7.1857     -0.00000
     11       7.3324     -0.00000
     12       7.4163     -0.00000
     13       7.5924     -0.00000
     14       8.3595     -0.00000
     15       8.7376     -0.00000
     16      10.0751      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3976      1.00000
      2      -7.5399      1.00000
      3      -6.0877      1.00000
      4      -4.1700      1.00000
      5      -1.7486      1.00000
      6       0.9580      1.00000
      7       3.9652     -0.00016
      8       6.0234     -0.00000
      9       6.4784     -0.00000
     10       7.1857     -0.00000
     11       7.3324     -0.00000
     12       7.4163     -0.00000
     13       7.5924     -0.00000
     14       8.3592     -0.00000
     15       8.7379     -0.00000
     16      10.0784      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0445      1.00000
      2      -4.1830      1.00000
      3      -2.7414      1.00000
      4      -0.8507      1.00000
      5      -0.0500      1.00000
      6       0.6719      1.00000
      7       1.6887      1.00000
      8       2.5594      1.00000
      9       4.1133     -0.00000
     10       4.3286     -0.00000
     11       4.9076     -0.00000
     12       5.7020     -0.00000
     13       6.6130     -0.00000
     14       7.3848     -0.00000
     15       7.5213     -0.00000
     16       8.8888      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0445      1.00000
      2      -4.1830      1.00000
      3      -2.7414      1.00000
      4      -0.8507      1.00000
      5      -0.0500      1.00000
      6       0.6719      1.00000
      7       1.6887      1.00000
      8       2.5594      1.00000
      9       4.1133     -0.00000
     10       4.3286     -0.00000
     11       4.9076     -0.00000
     12       5.7020     -0.00000
     13       6.6130     -0.00000
     14       7.3848     -0.00000
     15       7.5213     -0.00000
     16       8.8892      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0445      1.00000
      2      -4.1830      1.00000
      3      -2.7414      1.00000
      4      -0.8507      1.00000
      5      -0.0500      1.00000
      6       0.6719      1.00000
      7       1.6887      1.00000
      8       2.5594      1.00000
      9       4.1133     -0.00000
     10       4.3286     -0.00000
     11       4.9076     -0.00000
     12       5.7020     -0.00000
     13       6.6130     -0.00000
     14       7.3847     -0.00000
     15       7.5213     -0.00000
     16       8.9226      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0445      1.00000
      2      -4.1830      1.00000
      3      -2.7414      1.00000
      4      -0.8507      1.00000
      5      -0.0500      1.00000
      6       0.6719      1.00000
      7       1.6887      1.00000
      8       2.5594      1.00000
      9       4.1133     -0.00000
     10       4.3286     -0.00000
     11       4.9076     -0.00000
     12       5.7020     -0.00000
     13       6.6130     -0.00000
     14       7.3848     -0.00000
     15       7.5214     -0.00000
     16       8.8654      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0445      1.00000
      2      -4.1830      1.00000
      3      -2.7414      1.00000
      4      -0.8507      1.00000
      5      -0.0500      1.00000
      6       0.6719      1.00000
      7       1.6887      1.00000
      8       2.5594      1.00000
      9       4.1133     -0.00000
     10       4.3286     -0.00000
     11       4.9076     -0.00000
     12       5.7020     -0.00000
     13       6.6130     -0.00000
     14       7.3847     -0.00000
     15       7.5213     -0.00000
     16       8.9205      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0445      1.00000
      2      -4.1830      1.00000
      3      -2.7414      1.00000
      4      -0.8507      1.00000
      5      -0.0500      1.00000
      6       0.6719      1.00000
      7       1.6887      1.00000
      8       2.5594      1.00000
      9       4.1133     -0.00000
     10       4.3286     -0.00000
     11       4.9076     -0.00000
     12       5.7020     -0.00000
     13       6.6130     -0.00000
     14       7.3848     -0.00000
     15       7.5213     -0.00000
     16       8.9279      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8451      1.00000
      2      -0.8352      1.00000
      3      -0.8097      1.00000
      4      -0.0537      1.00000
      5      -0.0061      1.00000
      6      -0.0025      1.00000
      7       1.0622      1.00000
      8       1.0776      1.00000
      9       1.7663      1.00000
     10       2.7102      1.00001
     11       4.1439     -0.00000
     12       4.1479     -0.00000
     13       5.9900     -0.00000
     14       5.9933     -0.00000
     15       6.0217     -0.00000
     16       8.0723     -0.00000
 Fermi energy:         3.3847421422

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9006      1.00000
      2     -10.0493      1.00000
      3      -8.6044      1.00000
      4      -6.7205      1.00000
      5      -4.3240      1.00000
      6      -1.5579      1.00000
      7       1.6050      1.00000
      8       4.6656     -0.00000
      9       5.4077     -0.00000
     10       7.9303     -0.00000
     11       8.0020     -0.00000
     12      11.8975      0.00000
     13      12.1957      0.00000
     14      16.0568      0.00000
     15      16.2821      0.00000
     16      16.6424      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0670      1.00000
      2      -9.2136      1.00000
      3      -7.7658      1.00000
      4      -5.8704      1.00000
      5      -3.4595      1.00000
      6      -0.7109      1.00000
      7       2.4522      1.00000
      8       5.3808     -0.00000
      9       6.1008     -0.00000
     10       8.4816     -0.00000
     11       8.6364     -0.00000
     12       9.7000      0.00000
     13      10.2078      0.00000
     14      11.3759      0.00000
     15      12.5163      0.00000
     16      12.8325      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0670      1.00000
      2      -9.2136      1.00000
      3      -7.7658      1.00000
      4      -5.8704      1.00000
      5      -3.4595      1.00000
      6      -0.7109      1.00000
      7       2.4522      1.00000
      8       5.3808     -0.00000
      9       6.1008     -0.00000
     10       8.4816     -0.00000
     11       8.6364     -0.00000
     12       9.7000      0.00000
     13      10.2077      0.00000
     14      11.3759      0.00000
     15      12.5158      0.00000
     16      12.8233      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0670      1.00000
      2      -9.2136      1.00000
      3      -7.7658      1.00000
      4      -5.8704      1.00000
      5      -3.4595      1.00000
      6      -0.7109      1.00000
      7       2.4522      1.00000
      8       5.3808     -0.00000
      9       6.1008     -0.00000
     10       8.4816     -0.00000
     11       8.6364     -0.00000
     12       9.7000      0.00000
     13      10.2077      0.00000
     14      11.3759      0.00000
     15      12.5179      0.00000
     16      12.8342      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5631      1.00000
      2      -6.7019      1.00000
      3      -5.2478      1.00000
      4      -3.3245      1.00000
      5      -0.9199      1.00000
      6       1.6213      1.00000
      7       2.5053      1.00000
      8       3.4509      0.23751
      9       4.7729     -0.00000
     10       5.1312     -0.00000
     11       6.5666     -0.00000
     12       7.6922     -0.00000
     13       8.2090     -0.00000
     14       8.7163     -0.00000
     15      10.5311      0.00000
     16      10.8592      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5631      1.00000
      2      -6.7019      1.00000
      3      -5.2478      1.00000
      4      -3.3245      1.00000
      5      -0.9199      1.00000
      6       1.6213      1.00000
      7       2.5053      1.00000
      8       3.4509      0.23752
      9       4.7729     -0.00000
     10       5.1312     -0.00000
     11       6.5666     -0.00000
     12       7.6922     -0.00000
     13       8.2090     -0.00000
     14       8.7163     -0.00000
     15      10.5276      0.00000
     16      10.8466      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5631      1.00000
      2      -6.7019      1.00000
      3      -5.2478      1.00000
      4      -3.3245      1.00000
      5      -0.9199      1.00000
      6       1.6213      1.00000
      7       2.5053      1.00000
      8       3.4509      0.23752
      9       4.7729     -0.00000
     10       5.1312     -0.00000
     11       6.5666     -0.00000
     12       7.6922     -0.00000
     13       8.2090     -0.00000
     14       8.7163     -0.00000
     15      10.5323      0.00000
     16      10.8596      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3853      1.00000
      2      -3.3743      1.00000
      3      -2.5249      1.00000
      4      -2.5021      1.00000
      5      -1.3120      1.00000
      6      -0.9096      1.00000
      7       0.6907      1.00000
      8       1.4281      1.00000
      9       3.3823      0.50984
     10       3.5379      0.01965
     11       5.7205     -0.00000
     12       6.0588     -0.00000
     13       8.3986     -0.00000
     14       8.8844      0.00000
     15      10.4430      0.00000
     16      10.5950      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3853      1.00000
      2      -3.3743      1.00000
      3      -2.5249      1.00000
      4      -2.5021      1.00000
      5      -1.3120      1.00000
      6      -0.9096      1.00000
      7       0.6907      1.00000
      8       1.4281      1.00000
      9       3.3822      0.50986
     10       3.5379      0.01966
     11       5.7205     -0.00000
     12       6.0588     -0.00000
     13       8.3986     -0.00000
     14       8.8843      0.00000
     15      10.3138      0.00000
     16      10.5956      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3853      1.00000
      2      -3.3743      1.00000
      3      -2.5249      1.00000
      4      -2.5021      1.00000
      5      -1.3120      1.00000
      6      -0.9096      1.00000
      7       0.6907      1.00000
      8       1.4281      1.00000
      9       3.3823      0.50984
     10       3.5379      0.01966
     11       5.7205     -0.00000
     12       6.0588     -0.00000
     13       8.3986     -0.00000
     14       8.8843      0.00000
     15      10.2907      0.00000
     16      10.5795      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3978      1.00000
      2      -7.5402      1.00000
      3      -6.0880      1.00000
      4      -4.1703      1.00000
      5      -1.7491      1.00000
      6       0.9578      1.00000
      7       3.9650     -0.00016
      8       6.0231     -0.00000
      9       6.4782     -0.00000
     10       7.1853     -0.00000
     11       7.3322     -0.00000
     12       7.4158     -0.00000
     13       7.5923     -0.00000
     14       8.3585     -0.00000
     15       8.7374     -0.00000
     16      10.0800      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3978      1.00000
      2      -7.5402      1.00000
      3      -6.0880      1.00000
      4      -4.1703      1.00000
      5      -1.7491      1.00000
      6       0.9578      1.00000
      7       3.9650     -0.00016
      8       6.0231     -0.00000
      9       6.4782     -0.00000
     10       7.1853     -0.00000
     11       7.3322     -0.00000
     12       7.4158     -0.00000
     13       7.5923     -0.00000
     14       8.3586     -0.00000
     15       8.7377     -0.00000
     16      10.0791      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3978      1.00000
      2      -7.5402      1.00000
      3      -6.0880      1.00000
      4      -4.1703      1.00000
      5      -1.7491      1.00000
      6       0.9578      1.00000
      7       3.9650     -0.00016
      8       6.0231     -0.00000
      9       6.4782     -0.00000
     10       7.1853     -0.00000
     11       7.3322     -0.00000
     12       7.4158     -0.00000
     13       7.5923     -0.00000
     14       8.3582     -0.00000
     15       8.7373     -0.00000
     16      10.0737      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0448      1.00000
      2      -4.1834      1.00000
      3      -2.7417      1.00000
      4      -0.8510      1.00000
      5      -0.0503      1.00000
      6       0.6715      1.00000
      7       1.6882      1.00000
      8       2.5590      1.00000
      9       4.1129     -0.00000
     10       4.3284     -0.00000
     11       4.9074     -0.00000
     12       5.7017     -0.00000
     13       6.6126     -0.00000
     14       7.3844     -0.00000
     15       7.5211     -0.00000
     16       8.9320      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0448      1.00000
      2      -4.1834      1.00000
      3      -2.7417      1.00000
      4      -0.8510      1.00000
      5      -0.0503      1.00000
      6       0.6715      1.00000
      7       1.6882      1.00000
      8       2.5590      1.00000
      9       4.1129     -0.00000
     10       4.3284     -0.00000
     11       4.9074     -0.00000
     12       5.7017     -0.00000
     13       6.6126     -0.00000
     14       7.3844     -0.00000
     15       7.5212     -0.00000
     16       8.8557      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0448      1.00000
      2      -4.1834      1.00000
      3      -2.7417      1.00000
      4      -0.8510      1.00000
      5      -0.0503      1.00000
      6       0.6715      1.00000
      7       1.6882      1.00000
      8       2.5590      1.00000
      9       4.1129     -0.00000
     10       4.3284     -0.00000
     11       4.9074     -0.00000
     12       5.7017     -0.00000
     13       6.6126     -0.00000
     14       7.3844     -0.00000
     15       7.5211     -0.00000
     16       8.8897      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0448      1.00000
      2      -4.1834      1.00000
      3      -2.7417      1.00000
      4      -0.8510      1.00000
      5      -0.0503      1.00000
      6       0.6715      1.00000
      7       1.6882      1.00000
      8       2.5590      1.00000
      9       4.1129     -0.00000
     10       4.3284     -0.00000
     11       4.9074     -0.00000
     12       5.7017     -0.00000
     13       6.6126     -0.00000
     14       7.3844     -0.00000
     15       7.5211     -0.00000
     16       8.9104      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0448      1.00000
      2      -4.1834      1.00000
      3      -2.7417      1.00000
      4      -0.8510      1.00000
      5      -0.0503      1.00000
      6       0.6715      1.00000
      7       1.6882      1.00000
      8       2.5590      1.00000
      9       4.1129     -0.00000
     10       4.3284     -0.00000
     11       4.9074     -0.00000
     12       5.7017     -0.00000
     13       6.6126     -0.00000
     14       7.3845     -0.00000
     15       7.5211     -0.00000
     16       8.8641      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0448      1.00000
      2      -4.1834      1.00000
      3      -2.7417      1.00000
      4      -0.8510      1.00000
      5      -0.0503      1.00000
      6       0.6715      1.00000
      7       1.6882      1.00000
      8       2.5590      1.00000
      9       4.1129     -0.00000
     10       4.3284     -0.00000
     11       4.9074     -0.00000
     12       5.7017     -0.00000
     13       6.6126     -0.00000
     14       7.3844     -0.00000
     15       7.5211     -0.00000
     16       8.9085      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8454      1.00000
      2      -0.8355      1.00000
      3      -0.8099      1.00000
      4      -0.0540      1.00000
      5      -0.0066      1.00000
      6      -0.0029      1.00000
      7       1.0619      1.00000
      8       1.0773      1.00000
      9       1.7662      1.00000
     10       2.7102      1.00001
     11       4.1435     -0.00000
     12       4.1475     -0.00000
     13       5.9895     -0.00000
     14       5.9928     -0.00000
     15       6.0215     -0.00000
     16       8.0691     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.763   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.763  23.487   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.763  23.487   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004  -0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.007  -0.011   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.123 -62.550  -0.000  -0.089   0.000   0.000  -0.023  -0.000
-62.550  33.405   0.000   0.039  -0.000  -0.000   0.014   0.000
 -0.000   0.000   2.093   0.000   0.000  -0.325  -0.000  -0.000
 -0.089   0.039   0.000   1.664  -0.000  -0.000  -0.256   0.000
  0.000  -0.000   0.000  -0.000   2.093  -0.000   0.000  -0.325
  0.000  -0.000  -0.325  -0.000  -0.000   0.051   0.000   0.000
 -0.023   0.014  -0.000  -0.256   0.000   0.000   0.039  -0.000
 -0.000   0.000  -0.000   0.000  -0.325   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.006   0.003   0.000   0.001   0.000  -0.000  -0.000  -0.000
  0.003  -0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.4653: real time     33.7102
    FORNL :  cpu time      0.3861: real time      0.3915
    FORCOR:  cpu time      1.9648: real time      1.9759
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.130E-04 -.104E-04 0.183E+03   0.436E-13 0.276E-13 -.181E+03   -.137E-04 0.108E-04 -.125E+01
   -.289E-05 0.108E-05 0.901E+02   -.304E-14 0.204E-14 -.909E+02   0.726E-05 -.132E-05 0.730E+00
   0.389E-05 0.298E-06 -.402E+00   -.135E-12 -.815E-13 0.358E+00   -.664E-05 -.966E-06 0.905E-01
   0.108E-04 0.114E-04 -.897E+02   0.138E-12 0.858E-13 0.906E+02   -.873E-05 -.964E-05 -.869E+00
   0.503E-04 -.234E-04 -.183E+03   -.533E-13 -.309E-13 0.181E+03   -.552E-04 0.237E-04 0.128E+01
 -----------------------------------------------------------------------------------------------
   0.799E-04 -.214E-04 0.155E-01   -.971E-14 0.313E-14 -.284E-13   -.770E-04 0.226E-04 -.224E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000      0.000000     -0.022931
      0.00000      0.00000      2.33311         0.000004     -0.000001     -0.103561
      1.42873      0.82488      4.66621        -0.000003     -0.000001      0.046194
      2.85746      1.64976      7.02007         0.000003      0.000002      0.021416
      0.00000      0.00000      9.34559        -0.000004     -0.000000      0.058881
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000002     -0.007787


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14496592 eV

  energy  without entropy=      -14.13416165  energy(sigma->0) =      -14.14136450
 
 d Force = 0.2500867E-03[ 0.244E-03, 0.256E-03]  d Energy = 0.2510762E-03-0.989E-06
 d Force = 0.8049510E+00[ 0.805E+00, 0.805E+00]  d Ewald  = 0.8049499E+00 0.103E-05


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


    POTLOK:  cpu time      1.9641: real time      1.9758


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.189E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9194
 eigenvalue spectrum of G is  1.9194


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


    WAVPRE:  cpu time      0.0060: real time      0.0652
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0228: real time      0.0229
    POTLOK:  cpu time      1.9635: real time      1.9757
    EDDIAG:  cpu time     40.4480: real time     40.7910
    CHARGE:  cpu time      0.1137: real time      0.1149
 writing wavefunctions
     LOOP+:  cpu time    548.9272: real time    553.7234


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


    POTLOK:  cpu time      0.7244: real time      0.7303
    SETDIJ:  cpu time      1.2436: real time      1.2494
    TRIAL :  cpu time     40.0564: real time     40.4032
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1134: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     42.1422: real time     42.5031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7427753E-04  (-0.4221278E-03)
 number of electron      15.0000000 magnetization      -0.0007276
 augmentation part       -0.0025403 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.55056801
  -Hartree energ DENC   =      -699.54499831
  -exchange      EXHF   =        33.34309606
  -V(xc)+E(xc)   XCENC  =       -83.54616309
  PAW double counting   =    103589.25122412  -103488.30227196
  entropy T*S    EENTRO =        -0.01069537
  eigenvalues    EBANDS =       -35.46701154
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14488678 eV

  energy without entropy =      -14.13419141  energy(sigma->0) =      -14.14132166
  exchange ACFDT corr.  =        -0.01080685  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7291
    SETDIJ:  cpu time      1.2447: real time      1.2504
    TRIAL :  cpu time     40.0621: real time     40.4059
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1144: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.1458: real time     42.5025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9302078E-04  (-0.2577408E-03)
 number of electron      15.0000000 magnetization      -0.0007295
 augmentation part       -0.0025412 magnetization       0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.55056801
  -Hartree energ DENC   =      -699.45755335
  -exchange      EXHF   =        33.34241904
  -V(xc)+E(xc)   XCENC  =       -83.54641662
  PAW double counting   =    103591.24738556  -103490.29843247
  entropy T*S    EENTRO =        -0.01068313
  eigenvalues    EBANDS =       -35.55363886
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14497981 eV

  energy without entropy =      -14.13429668  energy(sigma->0) =      -14.14141876
  exchange ACFDT corr.  =        -0.01078543  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7278
    SETDIJ:  cpu time      1.2441: real time      1.2499
    TRIAL :  cpu time     40.0273: real time     40.3707
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1135: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time     42.1084: real time     42.4648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1546769E-03  (-0.5351772E-04)
 number of electron      15.0000000 magnetization      -0.0007324
 augmentation part       -0.0025430 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.55056801
  -Hartree energ DENC   =      -699.39927791
  -exchange      EXHF   =        33.34177150
  -V(xc)+E(xc)   XCENC  =       -83.54665079
  PAW double counting   =    103592.18097858  -103491.23199225
  entropy T*S    EENTRO =        -0.01067650
  eigenvalues    EBANDS =       -35.61123273
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14513448 eV

  energy without entropy =      -14.13445798  energy(sigma->0) =      -14.14157565
  exchange ACFDT corr.  =        -0.01077082  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7286
    SETDIJ:  cpu time      1.2435: real time      1.2494
    TRIAL :  cpu time     39.9651: real time     40.3103
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.0482: real time     42.4063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1727465E-04  (-0.9063108E-04)
 number of electron      15.0000000 magnetization      -0.0007360
 augmentation part       -0.0025458 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.55056801
  -Hartree energ DENC   =      -699.39618202
  -exchange      EXHF   =        33.34149394
  -V(xc)+E(xc)   XCENC  =       -83.54675370
  PAW double counting   =    103594.21210220  -103493.26315289
  entropy T*S    EENTRO =        -0.01067095
  eigenvalues    EBANDS =       -35.61393503
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14515176 eV

  energy without entropy =      -14.13448081  energy(sigma->0) =      -14.14159477
  exchange ACFDT corr.  =        -0.01076274  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7295
    SETDIJ:  cpu time      1.2440: real time      1.2495
    TRIAL :  cpu time     39.9358: real time     40.2805
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.0194: real time     42.3766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3529427E-04  (-0.1849374E-04)
 number of electron      15.0000000 magnetization      -0.0007402
 augmentation part       -0.0025480 magnetization       0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.55056801
  -Hartree energ DENC   =      -699.41379637
  -exchange      EXHF   =        33.34152128
  -V(xc)+E(xc)   XCENC  =       -83.54675515
  PAW double counting   =    103597.36582474  -103496.41688724
  entropy T*S    EENTRO =        -0.01066728
  eigenvalues    EBANDS =       -35.59637562
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14518705 eV

  energy without entropy =      -14.13451977  energy(sigma->0) =      -14.14163129
  exchange ACFDT corr.  =        -0.01075646  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7286
    SETDIJ:  cpu time      1.2445: real time      1.2500
    TRIAL :  cpu time     40.1423: real time     40.4865
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     42.2248: real time     42.5820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1384346E-04  (-0.1445818E-04)
 number of electron      15.0000000 magnetization      -0.0007446
 augmentation part       -0.0025489 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.55056801
  -Hartree energ DENC   =      -699.42493207
  -exchange      EXHF   =        33.34165784
  -V(xc)+E(xc)   XCENC  =       -83.54671659
  PAW double counting   =    103600.68494428  -103499.73604732
  entropy T*S    EENTRO =        -0.01066323
  eigenvalues    EBANDS =       -35.58539201
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14520089 eV

  energy without entropy =      -14.13453767  energy(sigma->0) =      -14.14164649
  exchange ACFDT corr.  =        -0.01075239  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7289
    SETDIJ:  cpu time      1.2437: real time      1.2497
    TRIAL :  cpu time     40.5471: real time     40.8925
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.6306: real time     42.9887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3363704E-05  (-0.1132167E-04)
 number of electron      15.0000000 magnetization      -0.0007490
 augmentation part       -0.0025490 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.55056801
  -Hartree energ DENC   =      -699.42681591
  -exchange      EXHF   =        33.34178250
  -V(xc)+E(xc)   XCENC  =       -83.54668031
  PAW double counting   =    103604.63518377  -103503.68632663
  entropy T*S    EENTRO =        -0.01065780
  eigenvalues    EBANDS =       -35.58363671
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14520426 eV

  energy without entropy =      -14.13454646  energy(sigma->0) =      -14.14165166
  exchange ACFDT corr.  =        -0.01074790  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7292
    SETDIJ:  cpu time      1.2469: real time      1.2525
    TRIAL :  cpu time     39.7080: real time     40.0506
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.0940: real time     40.4341
    CHARGE:  cpu time      0.1141: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     81.8881: real time     82.5836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6241738E-05  (-0.2201046E-05)
 number of electron      15.0000000 magnetization      -0.0007535
 augmentation part       -0.0025483 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       401.55056801
  -Hartree energ DENC   =      -699.42762253
  -exchange      EXHF   =        33.34189682
  -V(xc)+E(xc)   XCENC  =       -83.54665994
  PAW double counting   =    103608.93429422  -103507.98544293
  entropy T*S    EENTRO =        -0.01065278
  eigenvalues    EBANDS =       -35.58293677
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14521050 eV

  energy without entropy =      -14.13455772  energy(sigma->0) =      -14.14165957
  exchange ACFDT corr.  =        -0.01074187  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0070


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7803       2 -69.8633       3 -69.6682       4 -69.8768       5 -69.7972
 
 
 
 E-fermi :   3.3856     XC(G=0):  -5.1153     alpha+bet : -8.9779

 Fermi energy:         3.3856124588

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8985      1.00000
      2     -10.0463      1.00000
      3      -8.6028      1.00000
      4      -6.7205      1.00000
      5      -4.3260      1.00000
      6      -1.5581      1.00000
      7       1.6025      1.00000
      8       4.6630     -0.00000
      9       5.4073     -0.00000
     10       7.9302     -0.00000
     11       8.0004     -0.00000
     12      11.8968      0.00000
     13      12.1949      0.00000
     14      16.0637      0.00000
     15      16.1940      0.00000
     16      16.3821      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0648      1.00000
      2      -9.2106      1.00000
      3      -7.7642      1.00000
      4      -5.8704      1.00000
      5      -3.4615      1.00000
      6      -0.7111      1.00000
      7       2.4496      1.00000
      8       5.3783     -0.00000
      9       6.1004     -0.00000
     10       8.4817     -0.00000
     11       8.6356     -0.00000
     12       9.7013      0.00000
     13      10.2115      0.00000
     14      11.3776      0.00000
     15      12.5114      0.00000
     16      12.7788      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0648      1.00000
      2      -9.2106      1.00000
      3      -7.7642      1.00000
      4      -5.8704      1.00000
      5      -3.4615      1.00000
      6      -0.7111      1.00000
      7       2.4496      1.00000
      8       5.3783     -0.00000
      9       6.1004     -0.00000
     10       8.4817     -0.00000
     11       8.6356     -0.00000
     12       9.7013      0.00000
     13      10.2115      0.00000
     14      11.3776      0.00000
     15      12.6691      0.00000
     16      12.8776      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0648      1.00000
      2      -9.2106      1.00000
      3      -7.7642      1.00000
      4      -5.8704      1.00000
      5      -3.4615      1.00000
      6      -0.7111      1.00000
      7       2.4496      1.00000
      8       5.3783     -0.00000
      9       6.1004     -0.00000
     10       8.4817     -0.00000
     11       8.6356     -0.00000
     12       9.7013      0.00000
     13      10.2115      0.00000
     14      11.3776      0.00000
     15      12.5130      0.00000
     16      12.8067      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5608      1.00000
      2      -6.6987      1.00000
      3      -5.2461      1.00000
      4      -3.3245      1.00000
      5      -0.9222      1.00000
      6       1.6214      1.00000
      7       2.5076      1.00000
      8       3.4555      0.22452
      9       4.7748     -0.00000
     10       5.1287     -0.00000
     11       6.5669     -0.00000
     12       7.6896     -0.00000
     13       8.2086     -0.00000
     14       8.7143     -0.00000
     15      10.5284      0.00000
     16      10.8527      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5608      1.00000
      2      -6.6987      1.00000
      3      -5.2461      1.00000
      4      -3.3245      1.00000
      5      -0.9222      1.00000
      6       1.6214      1.00000
      7       2.5076      1.00000
      8       3.4555      0.22454
      9       4.7748     -0.00000
     10       5.1287     -0.00000
     11       6.5669     -0.00000
     12       7.6896     -0.00000
     13       8.2086     -0.00000
     14       8.7143     -0.00000
     15      10.5257      0.00000
     16      10.8442      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5608      1.00000
      2      -6.6987      1.00000
      3      -5.2461      1.00000
      4      -3.3245      1.00000
      5      -0.9222      1.00000
      6       1.6214      1.00000
      7       2.5076      1.00000
      8       3.4555      0.22453
      9       4.7748     -0.00000
     10       5.1287     -0.00000
     11       6.5669     -0.00000
     12       7.6896     -0.00000
     13       8.2086     -0.00000
     14       8.7143     -0.00000
     15      10.5309      0.00000
     16      10.8597      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3824      1.00000
      2      -3.3720      1.00000
      3      -2.5210      1.00000
      4      -2.4982      1.00000
      5      -1.3103      1.00000
      6      -0.9076      1.00000
      7       0.6909      1.00000
      8       1.4279      1.00000
      9       3.3793      0.52346
     10       3.5354      0.02330
     11       5.7201     -0.00000
     12       6.0581     -0.00000
     13       8.3956     -0.00000
     14       8.8824      0.00000
     15      10.4546      0.00000
     16      10.6525      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3824      1.00000
      2      -3.3720      1.00000
      3      -2.5210      1.00000
      4      -2.4982      1.00000
      5      -1.3103      1.00000
      6      -0.9076      1.00000
      7       0.6909      1.00000
      8       1.4278      1.00000
      9       3.3793      0.52348
     10       3.5354      0.02330
     11       5.7201     -0.00000
     12       6.0581     -0.00000
     13       8.3956     -0.00000
     14       8.8824      0.00000
     15      10.5189      0.00000
     16      10.8385      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3824      1.00000
      2      -3.3720      1.00000
      3      -2.5210      1.00000
      4      -2.4982      1.00000
      5      -1.3103      1.00000
      6      -0.9076      1.00000
      7       0.6909      1.00000
      8       1.4278      1.00000
      9       3.3793      0.52348
     10       3.5354      0.02329
     11       5.7201     -0.00000
     12       6.0581     -0.00000
     13       8.3956     -0.00000
     14       8.8824      0.00000
     15      10.2930      0.00000
     16      10.5727      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3955      1.00000
      2      -7.5371      1.00000
      3      -6.0863      1.00000
      4      -4.1703      1.00000
      5      -1.7513      1.00000
      6       0.9575      1.00000
      7       3.9630     -0.00017
      8       6.0246     -0.00000
      9       6.4802     -0.00000
     10       7.1888     -0.00000
     11       7.3308     -0.00000
     12       7.4196     -0.00000
     13       7.5922     -0.00000
     14       8.3601     -0.00000
     15       8.7395     -0.00000
     16      10.0729      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3955      1.00000
      2      -7.5371      1.00000
      3      -6.0863      1.00000
      4      -4.1703      1.00000
      5      -1.7513      1.00000
      6       0.9575      1.00000
      7       3.9630     -0.00017
      8       6.0246     -0.00000
      9       6.4802     -0.00000
     10       7.1888     -0.00000
     11       7.3308     -0.00000
     12       7.4196     -0.00000
     13       7.5922     -0.00000
     14       8.3604     -0.00000
     15       8.7388     -0.00000
     16      10.0744      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3955      1.00000
      2      -7.5371      1.00000
      3      -6.0863      1.00000
      4      -4.1703      1.00000
      5      -1.7513      1.00000
      6       0.9575      1.00000
      7       3.9630     -0.00017
      8       6.0246     -0.00000
      9       6.4803     -0.00000
     10       7.1888     -0.00000
     11       7.3308     -0.00000
     12       7.4196     -0.00000
     13       7.5922     -0.00000
     14       8.3603     -0.00000
     15       8.7389     -0.00000
     16      10.0772      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0424      1.00000
      2      -4.1800      1.00000
      3      -2.7399      1.00000
      4      -0.8508      1.00000
      5      -0.0479      1.00000
      6       0.6744      1.00000
      7       1.6879      1.00000
      8       2.5601      1.00000
      9       4.1134     -0.00000
     10       4.3283     -0.00000
     11       4.9091     -0.00000
     12       5.7039     -0.00000
     13       6.6124     -0.00000
     14       7.3848     -0.00000
     15       7.5182     -0.00000
     16       8.8862      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0424      1.00000
      2      -4.1800      1.00000
      3      -2.7399      1.00000
      4      -0.8508      1.00000
      5      -0.0479      1.00000
      6       0.6744      1.00000
      7       1.6879      1.00000
      8       2.5601      1.00000
      9       4.1134     -0.00000
     10       4.3283     -0.00000
     11       4.9091     -0.00000
     12       5.7039     -0.00000
     13       6.6124     -0.00000
     14       7.3848     -0.00000
     15       7.5182     -0.00000
     16       8.8871      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0424      1.00000
      2      -4.1800      1.00000
      3      -2.7399      1.00000
      4      -0.8508      1.00000
      5      -0.0479      1.00000
      6       0.6744      1.00000
      7       1.6879      1.00000
      8       2.5601      1.00000
      9       4.1134     -0.00000
     10       4.3283     -0.00000
     11       4.9091     -0.00000
     12       5.7039     -0.00000
     13       6.6124     -0.00000
     14       7.3848     -0.00000
     15       7.5182     -0.00000
     16       8.9212      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0424      1.00000
      2      -4.1800      1.00000
      3      -2.7399      1.00000
      4      -0.8508      1.00000
      5      -0.0479      1.00000
      6       0.6744      1.00000
      7       1.6879      1.00000
      8       2.5601      1.00000
      9       4.1134     -0.00000
     10       4.3283     -0.00000
     11       4.9091     -0.00000
     12       5.7039     -0.00000
     13       6.6124     -0.00000
     14       7.3848     -0.00000
     15       7.5183     -0.00000
     16       8.8632      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0424      1.00000
      2      -4.1800      1.00000
      3      -2.7399      1.00000
      4      -0.8508      1.00000
      5      -0.0479      1.00000
      6       0.6744      1.00000
      7       1.6879      1.00000
      8       2.5601      1.00000
      9       4.1134     -0.00000
     10       4.3283     -0.00000
     11       4.9091     -0.00000
     12       5.7039     -0.00000
     13       6.6124     -0.00000
     14       7.3848     -0.00000
     15       7.5182     -0.00000
     16       8.9200      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0424      1.00000
      2      -4.1800      1.00000
      3      -2.7399      1.00000
      4      -0.8508      1.00000
      5      -0.0479      1.00000
      6       0.6744      1.00000
      7       1.6879      1.00000
      8       2.5601      1.00000
      9       4.1134     -0.00000
     10       4.3283     -0.00000
     11       4.9091     -0.00000
     12       5.7039     -0.00000
     13       6.6124     -0.00000
     14       7.3848     -0.00000
     15       7.5182     -0.00000
     16       8.9266      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8414      1.00000
      2      -0.8344      1.00000
      3      -0.8078      1.00000
      4      -0.0508      1.00000
      5      -0.0011      1.00000
      6      -0.0010      1.00000
      7       1.0611      1.00000
      8       1.0817      1.00000
      9       1.7679      1.00000
     10       2.7106      1.00001
     11       4.1400     -0.00000
     12       4.1508     -0.00000
     13       5.9871     -0.00000
     14       5.9912     -0.00000
     15       6.0191     -0.00000
     16       8.0708     -0.00000
 Fermi energy:         3.3856124588

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8987      1.00000
      2     -10.0467      1.00000
      3      -8.6030      1.00000
      4      -6.7208      1.00000
      5      -4.3264      1.00000
      6      -1.5583      1.00000
      7       1.6022      1.00000
      8       4.6628     -0.00000
      9       5.4072     -0.00000
     10       7.9302     -0.00000
     11       8.0002     -0.00000
     12      11.8966      0.00000
     13      12.1948      0.00000
     14      16.0583      0.00000
     15      16.2378      0.00000
     16      16.5572      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0650      1.00000
      2      -9.2109      1.00000
      3      -7.7644      1.00000
      4      -5.8707      1.00000
      5      -3.4620      1.00000
      6      -0.7114      1.00000
      7       2.4494      1.00000
      8       5.3781     -0.00000
      9       6.1004     -0.00000
     10       8.4815     -0.00000
     11       8.6355     -0.00000
     12       9.7010      0.00000
     13      10.2111      0.00000
     14      11.3773      0.00000
     15      12.5147      0.00000
     16      12.8277      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0650      1.00000
      2      -9.2109      1.00000
      3      -7.7644      1.00000
      4      -5.8707      1.00000
      5      -3.4620      1.00000
      6      -0.7114      1.00000
      7       2.4494      1.00000
      8       5.3781     -0.00000
      9       6.1004     -0.00000
     10       8.4815     -0.00000
     11       8.6355     -0.00000
     12       9.7010      0.00000
     13      10.2111      0.00000
     14      11.3773      0.00000
     15      12.5137      0.00000
     16      12.8192      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0650      1.00000
      2      -9.2109      1.00000
      3      -7.7644      1.00000
      4      -5.8707      1.00000
      5      -3.4620      1.00000
      6      -0.7114      1.00000
      7       2.4494      1.00000
      8       5.3781     -0.00000
      9       6.1004     -0.00000
     10       8.4815     -0.00000
     11       8.6355     -0.00000
     12       9.7010      0.00000
     13      10.2111      0.00000
     14      11.3773      0.00000
     15      12.5160      0.00000
     16      12.8289      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5611      1.00000
      2      -6.6991      1.00000
      3      -5.2464      1.00000
      4      -3.3249      1.00000
      5      -0.9228      1.00000
      6       1.6211      1.00000
      7       2.5073      1.00000
      8       3.4548      0.22680
      9       4.7744     -0.00000
     10       5.1285     -0.00000
     11       6.5665     -0.00000
     12       7.6894     -0.00000
     13       8.2085     -0.00000
     14       8.7138     -0.00000
     15      10.5296      0.00000
     16      10.8565      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5611      1.00000
      2      -6.6991      1.00000
      3      -5.2464      1.00000
      4      -3.3249      1.00000
      5      -0.9228      1.00000
      6       1.6211      1.00000
      7       2.5073      1.00000
      8       3.4548      0.22679
      9       4.7744     -0.00000
     10       5.1285     -0.00000
     11       6.5665     -0.00000
     12       7.6894     -0.00000
     13       8.2085     -0.00000
     14       8.7138     -0.00000
     15      10.5266      0.00000
     16      10.8447      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5611      1.00000
      2      -6.6991      1.00000
      3      -5.2464      1.00000
      4      -3.3249      1.00000
      5      -0.9228      1.00000
      6       1.6211      1.00000
      7       2.5073      1.00000
      8       3.4548      0.22678
      9       4.7744     -0.00000
     10       5.1285     -0.00000
     11       6.5665     -0.00000
     12       7.6894     -0.00000
     13       8.2085     -0.00000
     14       8.7138     -0.00000
     15      10.5308      0.00000
     16      10.8568      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3827      1.00000
      2      -3.3723      1.00000
      3      -2.5216      1.00000
      4      -2.4987      1.00000
      5      -1.3107      1.00000
      6      -0.9078      1.00000
      7       0.6908      1.00000
      8       1.4273      1.00000
      9       3.3783      0.52746
     10       3.5351      0.02384
     11       5.7196     -0.00000
     12       6.0578     -0.00000
     13       8.3952     -0.00000
     14       8.8823      0.00000
     15      10.3681      0.00000
     16      10.6060      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3827      1.00000
      2      -3.3723      1.00000
      3      -2.5216      1.00000
      4      -2.4987      1.00000
      5      -1.3107      1.00000
      6      -0.9078      1.00000
      7       0.6908      1.00000
      8       1.4273      1.00000
      9       3.3783      0.52745
     10       3.5351      0.02385
     11       5.7196     -0.00000
     12       6.0578     -0.00000
     13       8.3952     -0.00000
     14       8.8822      0.00000
     15      10.2985      0.00000
     16      10.5857      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3827      1.00000
      2      -3.3723      1.00000
      3      -2.5216      1.00000
      4      -2.4987      1.00000
      5      -1.3107      1.00000
      6      -0.9078      1.00000
      7       0.6908      1.00000
      8       1.4273      1.00000
      9       3.3783      0.52742
     10       3.5351      0.02385
     11       5.7196     -0.00000
     12       6.0578     -0.00000
     13       8.3952     -0.00000
     14       8.8822      0.00000
     15      10.2833      0.00000
     16      10.5734      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3958      1.00000
      2      -7.5375      1.00000
      3      -6.0866      1.00000
      4      -4.1706      1.00000
      5      -1.7518      1.00000
      6       0.9572      1.00000
      7       3.9628     -0.00017
      8       6.0243     -0.00000
      9       6.4800     -0.00000
     10       7.1884     -0.00000
     11       7.3306     -0.00000
     12       7.4192     -0.00000
     13       7.5921     -0.00000
     14       8.3598     -0.00000
     15       8.7386     -0.00000
     16      10.0772      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3958      1.00000
      2      -7.5375      1.00000
      3      -6.0866      1.00000
      4      -4.1706      1.00000
      5      -1.7518      1.00000
      6       0.9572      1.00000
      7       3.9628     -0.00017
      8       6.0243     -0.00000
      9       6.4800     -0.00000
     10       7.1884     -0.00000
     11       7.3306     -0.00000
     12       7.4192     -0.00000
     13       7.5921     -0.00000
     14       8.3599     -0.00000
     15       8.7387     -0.00000
     16      10.0766      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3958      1.00000
      2      -7.5375      1.00000
      3      -6.0866      1.00000
      4      -4.1706      1.00000
      5      -1.7518      1.00000
      6       0.9572      1.00000
      7       3.9628     -0.00017
      8       6.0243     -0.00000
      9       6.4800     -0.00000
     10       7.1884     -0.00000
     11       7.3306     -0.00000
     12       7.4192     -0.00000
     13       7.5921     -0.00000
     14       8.3597     -0.00000
     15       8.7386     -0.00000
     16      10.0728      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0427      1.00000
      2      -4.1804      1.00000
      3      -2.7402      1.00000
      4      -0.8511      1.00000
      5      -0.0482      1.00000
      6       0.6739      1.00000
      7       1.6874      1.00000
      8       2.5597      1.00000
      9       4.1129     -0.00000
     10       4.3281     -0.00000
     11       4.9088     -0.00000
     12       5.7035     -0.00000
     13       6.6120     -0.00000
     14       7.3844     -0.00000
     15       7.5180     -0.00000
     16       8.8933      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0427      1.00000
      2      -4.1804      1.00000
      3      -2.7402      1.00000
      4      -0.8511      1.00000
      5      -0.0482      1.00000
      6       0.6739      1.00000
      7       1.6874      1.00000
      8       2.5597      1.00000
      9       4.1129     -0.00000
     10       4.3281     -0.00000
     11       4.9088     -0.00000
     12       5.7035     -0.00000
     13       6.6120     -0.00000
     14       7.3844     -0.00000
     15       7.5181     -0.00000
     16       8.8524      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0427      1.00000
      2      -4.1804      1.00000
      3      -2.7402      1.00000
      4      -0.8511      1.00000
      5      -0.0482      1.00000
      6       0.6739      1.00000
      7       1.6874      1.00000
      8       2.5597      1.00000
      9       4.1129     -0.00000
     10       4.3281     -0.00000
     11       4.9088     -0.00000
     12       5.7035     -0.00000
     13       6.6120     -0.00000
     14       7.3844     -0.00000
     15       7.5180     -0.00000
     16       8.8841      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0427      1.00000
      2      -4.1804      1.00000
      3      -2.7402      1.00000
      4      -0.8511      1.00000
      5      -0.0482      1.00000
      6       0.6739      1.00000
      7       1.6874      1.00000
      8       2.5597      1.00000
      9       4.1129     -0.00000
     10       4.3281     -0.00000
     11       4.9088     -0.00000
     12       5.7035     -0.00000
     13       6.6120     -0.00000
     14       7.3844     -0.00000
     15       7.5180     -0.00000
     16       8.9093      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0427      1.00000
      2      -4.1804      1.00000
      3      -2.7402      1.00000
      4      -0.8511      1.00000
      5      -0.0482      1.00000
      6       0.6739      1.00000
      7       1.6874      1.00000
      8       2.5597      1.00000
      9       4.1129     -0.00000
     10       4.3281     -0.00000
     11       4.9088     -0.00000
     12       5.7035     -0.00000
     13       6.6120     -0.00000
     14       7.3844     -0.00000
     15       7.5180     -0.00000
     16       8.8620      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0427      1.00000
      2      -4.1804      1.00000
      3      -2.7402      1.00000
      4      -0.8511      1.00000
      5      -0.0482      1.00000
      6       0.6739      1.00000
      7       1.6874      1.00000
      8       2.5597      1.00000
      9       4.1129     -0.00000
     10       4.3281     -0.00000
     11       4.9088     -0.00000
     12       5.7035     -0.00000
     13       6.6120     -0.00000
     14       7.3844     -0.00000
     15       7.5180     -0.00000
     16       8.9062      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8417      1.00000
      2      -0.8347      1.00000
      3      -0.8080      1.00000
      4      -0.0512      1.00000
      5      -0.0016      1.00000
      6      -0.0014      1.00000
      7       1.0608      1.00000
      8       1.0814      1.00000
      9       1.7678      1.00000
     10       2.7105      1.00001
     11       4.1396     -0.00000
     12       4.1504     -0.00000
     13       5.9865     -0.00000
     14       5.9906     -0.00000
     15       6.0188     -0.00000
     16       8.0682     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.763  23.488  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.763  23.488  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.147 -62.562   0.000  -0.094   0.000   0.000  -0.022  -0.000
-62.562  33.411  -0.000   0.041  -0.000   0.000   0.013   0.000
  0.000  -0.000   2.093   0.000   0.000  -0.325  -0.000  -0.000
 -0.094   0.041   0.000   1.664  -0.000  -0.000  -0.256   0.000
  0.000  -0.000   0.000  -0.000   2.093  -0.000   0.000  -0.325
  0.000   0.000  -0.325  -0.000  -0.000   0.051   0.000   0.000
 -0.022   0.013  -0.000  -0.256   0.000   0.000   0.039  -0.000
 -0.000   0.000  -0.000   0.000  -0.325   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.006   0.003   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.003  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.4579: real time     33.7046
    FORNL :  cpu time      0.3841: real time      0.3888
    FORCOR:  cpu time      1.9623: real time      1.9735
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.925E-05 -.159E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   -.721E-05 0.255E-05 -.125E+01
   -.645E-05 0.336E-05 0.900E+02   -.328E-14 0.210E-14 -.909E+02   0.102E-04 -.386E-05 0.731E+00
   0.468E-05 -.595E-05 -.465E+00   -.131E-12 -.721E-13 0.416E+00   -.686E-05 0.517E-05 0.976E-01
   0.128E-04 0.116E-04 -.897E+02   0.128E-12 0.698E-13 0.905E+02   -.127E-04 -.773E-05 -.867E+00
   0.531E-04 -.323E-04 -.182E+03   -.465E-13 -.244E-13 0.181E+03   -.592E-04 0.348E-04 0.126E+01
 -----------------------------------------------------------------------------------------------
   0.785E-04 -.255E-04 0.559E-02   -.971E-14 0.313E-14 -.284E-13   -.758E-04 0.310E-04 -.198E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002     -0.000000     -0.026681
      0.00000      0.00000      2.33311         0.000004     -0.000002     -0.103365
      1.42873      0.82488      4.66621        -0.000002     -0.000002      0.048113
      2.85746      1.64976      7.02149         0.000001      0.000003      0.024546
      0.00000      0.00000      9.34923        -0.000005      0.000001      0.057388
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000007     -0.015109


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14521050 eV

  energy  without entropy=      -14.13455772  energy(sigma->0) =      -14.14165957
 
 d Force = 0.2446253E-03[ 0.244E-03, 0.245E-03]  d Energy = 0.2445791E-03 0.462E-07
 d Force = 0.7895878E+00[ 0.789E+00, 0.790E+00]  d Ewald  = 0.7895879E+00-0.658E-08


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


    POTLOK:  cpu time      1.9602: real time      1.9719


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.188E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7625
 eigenvalue spectrum of G is  1.7625


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


    WAVPRE:  cpu time      0.0060: real time      0.0461
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0228: real time      0.0229
    POTLOK:  cpu time      1.9645: real time      1.9763
    EDDIAG:  cpu time     40.7297: real time     41.0707
    CHARGE:  cpu time      0.1140: real time      0.1152
 writing wavefunctions
     LOOP+:  cpu time    458.0616: real time    462.4438


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


    POTLOK:  cpu time      0.7235: real time      0.7291
    SETDIJ:  cpu time      1.2444: real time      1.2501
    TRIAL :  cpu time     40.4065: real time     40.7568
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.4931: real time     42.8567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4222201E-03  (-0.1148654E-02)
 number of electron      15.0000000 magnetization      -0.0007735
 augmentation part       -0.0026057 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.36039170
  -Hartree energ DENC   =      -698.59533405
  -exchange      EXHF   =        33.33811842
  -V(xc)+E(xc)   XCENC  =       -83.54806597
  PAW double counting   =    103602.81539310  -103501.86622508
  entropy T*S    EENTRO =        -0.01045703
  eigenvalues    EBANDS =       -35.21993654
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14478204 eV

  energy without entropy =      -14.13432501  energy(sigma->0) =      -14.14129636
  exchange ACFDT corr.  =        -0.01057145  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7302
    SETDIJ:  cpu time      1.2439: real time      1.2494
    TRIAL :  cpu time     40.0545: real time     40.3992
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1133: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     42.1377: real time     42.4955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2237355E-03  (-0.6457823E-03)
 number of electron      15.0000000 magnetization      -0.0007739
 augmentation part       -0.0026057 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.36039170
  -Hartree energ DENC   =      -698.29733759
  -exchange      EXHF   =        33.33670100
  -V(xc)+E(xc)   XCENC  =       -83.54861629
  PAW double counting   =    103605.29694531  -103504.34776226
  entropy T*S    EENTRO =        -0.01043020
  eigenvalues    EBANDS =       -35.51625485
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14500577 eV

  energy without entropy =      -14.13457558  energy(sigma->0) =      -14.14152904
  exchange ACFDT corr.  =        -0.01051881  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2461: real time      1.2518
    TRIAL :  cpu time     39.9814: real time     40.3255
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.0672: real time     42.4239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3714006E-03  (-0.1336208E-03)
 number of electron      15.0000000 magnetization      -0.0007757
 augmentation part       -0.0026071 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.36039170
  -Hartree energ DENC   =      -698.14010855
  -exchange      EXHF   =        33.33554599
  -V(xc)+E(xc)   XCENC  =       -83.54904054
  PAW double counting   =    103606.83616022  -103505.88697386
  entropy T*S    EENTRO =        -0.01042594
  eigenvalues    EBANDS =       -35.67230619
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14537717 eV

  energy without entropy =      -14.13495123  energy(sigma->0) =      -14.14190186
  exchange ACFDT corr.  =        -0.01048994  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7223: real time      0.7283
    SETDIJ:  cpu time      1.2445: real time      1.2497
    TRIAL :  cpu time     40.0863: real time     40.4310
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1142: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     42.1692: real time     42.5263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3974343E-04  (-0.2413904E-03)
 number of electron      15.0000000 magnetization      -0.0007782
 augmentation part       -0.0026109 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.36039170
  -Hartree energ DENC   =      -698.19158905
  -exchange      EXHF   =        33.33524400
  -V(xc)+E(xc)   XCENC  =       -83.54914818
  PAW double counting   =    103610.36167028  -103509.41254098
  entropy T*S    EENTRO =        -0.01042280
  eigenvalues    EBANDS =       -35.62040300
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14541692 eV

  energy without entropy =      -14.13499412  energy(sigma->0) =      -14.14194265
  exchange ACFDT corr.  =        -0.01048475  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7231: real time      0.7291
    SETDIJ:  cpu time      1.2446: real time      1.2501
    TRIAL :  cpu time     40.0762: real time     40.4204
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.1611: real time     42.5179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8791982E-04  (-0.4633288E-04)
 number of electron      15.0000000 magnetization      -0.0007812
 augmentation part       -0.0026143 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.36039170
  -Hartree energ DENC   =      -698.27759483
  -exchange      EXHF   =        33.33543838
  -V(xc)+E(xc)   XCENC  =       -83.54909049
  PAW double counting   =    103615.00828805  -103514.05917889
  entropy T*S    EENTRO =        -0.01041673
  eigenvalues    EBANDS =       -35.53472021
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14550484 eV

  energy without entropy =      -14.13508811  energy(sigma->0) =      -14.14203259
  exchange ACFDT corr.  =        -0.01048154  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7286
    SETDIJ:  cpu time      1.2449: real time      1.2505
    TRIAL :  cpu time     40.6690: real time     41.0159
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.7522: real time     43.1121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3489715E-04  (-0.3844639E-04)
 number of electron      15.0000000 magnetization      -0.0007842
 augmentation part       -0.0026159 magnetization       0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.36039170
  -Hartree energ DENC   =      -698.29126604
  -exchange      EXHF   =        33.33565672
  -V(xc)+E(xc)   XCENC  =       -83.54902967
  PAW double counting   =    103619.96160697  -103519.01253874
  entropy T*S    EENTRO =        -0.01040689
  eigenvalues    EBANDS =       -35.52132819
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14553973 eV

  energy without entropy =      -14.13513284  energy(sigma->0) =      -14.14207077
  exchange ACFDT corr.  =        -0.01047526  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7288
    SETDIJ:  cpu time      1.2441: real time      1.2495
    TRIAL :  cpu time     40.6242: real time     40.9744
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.7073: real time     43.0700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7999450E-05  (-0.2959599E-04)
 number of electron      15.0000000 magnetization      -0.0007871
 augmentation part       -0.0026158 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.36039170
  -Hartree energ DENC   =      -698.26220235
  -exchange      EXHF   =        33.33577840
  -V(xc)+E(xc)   XCENC  =       -83.54900321
  PAW double counting   =    103625.69430850  -103524.74527405
  entropy T*S    EENTRO =        -0.01039631
  eigenvalues    EBANDS =       -35.55052408
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14554773 eV

  energy without entropy =      -14.13515142  energy(sigma->0) =      -14.14208230
  exchange ACFDT corr.  =        -0.01046504  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7243: real time      0.7303
    SETDIJ:  cpu time      1.2451: real time      1.2506
    TRIAL :  cpu time     40.1419: real time     40.4885
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1138: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     42.2268: real time     42.5864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1548225E-04  (-0.5414615E-05)
 number of electron      15.0000000 magnetization      -0.0007899
 augmentation part       -0.0026144 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.36039170
  -Hartree energ DENC   =      -698.25132622
  -exchange      EXHF   =        33.33587132
  -V(xc)+E(xc)   XCENC  =       -83.54898370
  PAW double counting   =    103632.47717434  -103531.52816346
  entropy T*S    EENTRO =        -0.01038915
  eigenvalues    EBANDS =       -35.56151513
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14556322 eV

  energy without entropy =      -14.13517407  energy(sigma->0) =      -14.14210017
  exchange ACFDT corr.  =        -0.01045421  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7284
    SETDIJ:  cpu time      1.2447: real time      1.2503
    TRIAL :  cpu time     40.5944: real time     40.9435
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.4865: real time     40.8277
    CHARGE:  cpu time      0.1139: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     83.1640: real time     83.8668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3484092E-05  (-0.9723833E-05)
 number of electron      15.0000000 magnetization      -0.0007928
 augmentation part       -0.0026123 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.36039170
  -Hartree energ DENC   =      -698.26711942
  -exchange      EXHF   =        33.33596047
  -V(xc)+E(xc)   XCENC  =       -83.54896481
  PAW double counting   =    103639.09864598  -103538.14964870
  entropy T*S    EENTRO =        -0.01038274
  eigenvalues    EBANDS =       -35.54581015
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14556670 eV

  energy without entropy =      -14.13518396  energy(sigma->0) =      -14.14210579
  exchange ACFDT corr.  =        -0.01044675  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0431


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7705       2 -69.8571       3 -69.6645       4 -69.8847       5 -69.8042
 
 
 
 E-fermi :   3.3866     XC(G=0):  -5.1160     alpha+bet : -8.9779

 Fermi energy:         3.3865746676

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8931      1.00000
      2     -10.0425      1.00000
      3      -8.5993      1.00000
      4      -6.7201      1.00000
      5      -4.3289      1.00000
      6      -1.5581      1.00000
      7       1.5987      1.00000
      8       4.6589     -0.00000
      9       5.4057     -0.00000
     10       7.9292     -0.00000
     11       7.9979     -0.00000
     12      11.8958      0.00000
     13      12.1930      0.00000
     14      16.0680      0.00000
     15      16.1706      0.00000
     16      16.3257      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0594      1.00000
      2      -9.2067      1.00000
      3      -7.7607      1.00000
      4      -5.8700      1.00000
      5      -3.4646      1.00000
      6      -0.7111      1.00000
      7       2.4459      1.00000
      8       5.3745     -0.00000
      9       6.0989     -0.00000
     10       8.4815     -0.00000
     11       8.6339     -0.00000
     12       9.7053      0.00000
     13      10.2161      0.00000
     14      11.3811      0.00000
     15      12.5099      0.00000
     16      12.7778      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0594      1.00000
      2      -9.2067      1.00000
      3      -7.7607      1.00000
      4      -5.8700      1.00000
      5      -3.4646      1.00000
      6      -0.7111      1.00000
      7       2.4459      1.00000
      8       5.3745     -0.00000
      9       6.0989     -0.00000
     10       8.4815     -0.00000
     11       8.6339     -0.00000
     12       9.7053      0.00000
     13      10.2161      0.00000
     14      11.3811      0.00000
     15      12.6572      0.00000
     16      12.8651      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0594      1.00000
      2      -9.2067      1.00000
      3      -7.7607      1.00000
      4      -5.8700      1.00000
      5      -3.4646      1.00000
      6      -0.7111      1.00000
      7       2.4459      1.00000
      8       5.3745     -0.00000
      9       6.0989     -0.00000
     10       8.4815     -0.00000
     11       8.6339     -0.00000
     12       9.7053      0.00000
     13      10.2161      0.00000
     14      11.3811      0.00000
     15      12.5113      0.00000
     16      12.8032      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5553      1.00000
      2      -6.6946      1.00000
      3      -5.2426      1.00000
      4      -3.3242      1.00000
      5      -0.9257      1.00000
      6       1.6222      1.00000
      7       2.5128      1.00000
      8       3.4611      0.20830
      9       4.7782     -0.00000
     10       5.1255     -0.00000
     11       6.5675     -0.00000
     12       7.6858     -0.00000
     13       8.2071     -0.00000
     14       8.7113     -0.00000
     15      10.5267      0.00000
     16      10.8501      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5553      1.00000
      2      -6.6946      1.00000
      3      -5.2426      1.00000
      4      -3.3242      1.00000
      5      -0.9257      1.00000
      6       1.6222      1.00000
      7       2.5128      1.00000
      8       3.4611      0.20832
      9       4.7782     -0.00000
     10       5.1255     -0.00000
     11       6.5675     -0.00000
     12       7.6858     -0.00000
     13       8.2071     -0.00000
     14       8.7113     -0.00000
     15      10.5244      0.00000
     16      10.8415      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5553      1.00000
      2      -6.6946      1.00000
      3      -5.2426      1.00000
      4      -3.3242      1.00000
      5      -0.9257      1.00000
      6       1.6222      1.00000
      7       2.5128      1.00000
      8       3.4611      0.20832
      9       4.7782     -0.00000
     10       5.1255     -0.00000
     11       6.5675     -0.00000
     12       7.6858     -0.00000
     13       8.2071     -0.00000
     14       8.7113     -0.00000
     15      10.5288      0.00000
     16      10.8557      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3764      1.00000
      2      -3.3661      1.00000
      3      -2.5163      1.00000
      4      -2.4931      1.00000
      5      -1.3065      1.00000
      6      -0.9039      1.00000
      7       0.6918      1.00000
      8       1.4274      1.00000
      9       3.3740      0.54925
     10       3.5321      0.02972
     11       5.7193     -0.00000
     12       6.0575     -0.00000
     13       8.3910     -0.00000
     14       8.8798      0.00000
     15      10.4152      0.00000
     16      10.6216      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3764      1.00000
      2      -3.3661      1.00000
      3      -2.5163      1.00000
      4      -2.4931      1.00000
      5      -1.3065      1.00000
      6      -0.9039      1.00000
      7       0.6918      1.00000
      8       1.4274      1.00000
      9       3.3740      0.54928
     10       3.5321      0.02973
     11       5.7193     -0.00000
     12       6.0575     -0.00000
     13       8.3910     -0.00000
     14       8.8798      0.00000
     15      10.4836      0.00000
     16      10.6433      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3764      1.00000
      2      -3.3661      1.00000
      3      -2.5163      1.00000
      4      -2.4931      1.00000
      5      -1.3065      1.00000
      6      -0.9039      1.00000
      7       0.6918      1.00000
      8       1.4274      1.00000
      9       3.3740      0.54928
     10       3.5321      0.02973
     11       5.7193     -0.00000
     12       6.0575     -0.00000
     13       8.3910     -0.00000
     14       8.8798      0.00000
     15      10.2842      0.00000
     16      10.5698      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3901      1.00000
      2      -7.5332      1.00000
      3      -6.0828      1.00000
      4      -4.1699      1.00000
      5      -1.7546      1.00000
      6       0.9574      1.00000
      7       3.9602     -0.00019
      8       6.0278     -0.00000
      9       6.4849     -0.00000
     10       7.1936     -0.00000
     11       7.3305     -0.00000
     12       7.4235     -0.00000
     13       7.5911     -0.00000
     14       8.3637     -0.00000
     15       8.7423     -0.00000
     16      10.0725      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3901      1.00000
      2      -7.5332      1.00000
      3      -6.0828      1.00000
      4      -4.1699      1.00000
      5      -1.7546      1.00000
      6       0.9574      1.00000
      7       3.9602     -0.00019
      8       6.0278     -0.00000
      9       6.4849     -0.00000
     10       7.1936     -0.00000
     11       7.3305     -0.00000
     12       7.4235     -0.00000
     13       7.5911     -0.00000
     14       8.3638     -0.00000
     15       8.7420     -0.00000
     16      10.0730      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3901      1.00000
      2      -7.5332      1.00000
      3      -6.0828      1.00000
      4      -4.1699      1.00000
      5      -1.7546      1.00000
      6       0.9574      1.00000
      7       3.9602     -0.00019
      8       6.0278     -0.00000
      9       6.4849     -0.00000
     10       7.1936     -0.00000
     11       7.3305     -0.00000
     12       7.4235     -0.00000
     13       7.5911     -0.00000
     14       8.3638     -0.00000
     15       8.7421     -0.00000
     16      10.0758      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0367      1.00000
      2      -4.1757      1.00000
      3      -2.7363      1.00000
      4      -0.8501      1.00000
      5      -0.0421      1.00000
      6       0.6779      1.00000
      7       1.6873      1.00000
      8       2.5624      1.00000
      9       4.1142     -0.00000
     10       4.3289     -0.00000
     11       4.9133     -0.00000
     12       5.7067     -0.00000
     13       6.6117     -0.00000
     14       7.3857     -0.00000
     15       7.5146     -0.00000
     16       8.8846      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0367      1.00000
      2      -4.1757      1.00000
      3      -2.7363      1.00000
      4      -0.8501      1.00000
      5      -0.0421      1.00000
      6       0.6779      1.00000
      7       1.6873      1.00000
      8       2.5624      1.00000
      9       4.1142     -0.00000
     10       4.3289     -0.00000
     11       4.9133     -0.00000
     12       5.7067     -0.00000
     13       6.6117     -0.00000
     14       7.3857     -0.00000
     15       7.5146     -0.00000
     16       8.8859      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0367      1.00000
      2      -4.1757      1.00000
      3      -2.7363      1.00000
      4      -0.8501      1.00000
      5      -0.0421      1.00000
      6       0.6779      1.00000
      7       1.6873      1.00000
      8       2.5624      1.00000
      9       4.1142     -0.00000
     10       4.3289     -0.00000
     11       4.9133     -0.00000
     12       5.7067     -0.00000
     13       6.6117     -0.00000
     14       7.3857     -0.00000
     15       7.5146     -0.00000
     16       8.9208      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0367      1.00000
      2      -4.1757      1.00000
      3      -2.7363      1.00000
      4      -0.8501      1.00000
      5      -0.0421      1.00000
      6       0.6779      1.00000
      7       1.6873      1.00000
      8       2.5624      1.00000
      9       4.1142     -0.00000
     10       4.3289     -0.00000
     11       4.9133     -0.00000
     12       5.7067     -0.00000
     13       6.6117     -0.00000
     14       7.3857     -0.00000
     15       7.5146     -0.00000
     16       8.8616      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0367      1.00000
      2      -4.1757      1.00000
      3      -2.7363      1.00000
      4      -0.8501      1.00000
      5      -0.0421      1.00000
      6       0.6779      1.00000
      7       1.6873      1.00000
      8       2.5624      1.00000
      9       4.1142     -0.00000
     10       4.3289     -0.00000
     11       4.9133     -0.00000
     12       5.7067     -0.00000
     13       6.6117     -0.00000
     14       7.3857     -0.00000
     15       7.5146     -0.00000
     16       8.9195      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0367      1.00000
      2      -4.1757      1.00000
      3      -2.7363      1.00000
      4      -0.8501      1.00000
      5      -0.0421      1.00000
      6       0.6779      1.00000
      7       1.6873      1.00000
      8       2.5624      1.00000
      9       4.1142     -0.00000
     10       4.3289     -0.00000
     11       4.9133     -0.00000
     12       5.7067     -0.00000
     13       6.6117     -0.00000
     14       7.3857     -0.00000
     15       7.5146     -0.00000
     16       8.9257      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8360      1.00000
      2      -0.8282      1.00000
      3      -0.8024      1.00000
      4      -0.0463      1.00000
      5       0.0030      1.00000
      6       0.0038      1.00000
      7       1.0656      1.00000
      8       1.0854      1.00000
      9       1.7710      1.00000
     10       2.7118      1.00001
     11       4.1428     -0.00000
     12       4.1479     -0.00000
     13       5.9820     -0.00000
     14       5.9897     -0.00000
     15       6.0162     -0.00000
     16       8.0695     -0.00000
 Fermi energy:         3.3865746676

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8934      1.00000
      2     -10.0429      1.00000
      3      -8.5996      1.00000
      4      -6.7204      1.00000
      5      -4.3294      1.00000
      6      -1.5583      1.00000
      7       1.5984      1.00000
      8       4.6587     -0.00000
      9       5.4057     -0.00000
     10       7.9291     -0.00000
     11       7.9978     -0.00000
     12      11.8956      0.00000
     13      12.1929      0.00000
     14      16.0623      0.00000
     15      16.1964      0.00000
     16      16.4683      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0597      1.00000
      2      -9.2071      1.00000
      3      -7.7610      1.00000
      4      -5.8703      1.00000
      5      -3.4651      1.00000
      6      -0.7114      1.00000
      7       2.4457      1.00000
      8       5.3743     -0.00000
      9       6.0988     -0.00000
     10       8.4813     -0.00000
     11       8.6338     -0.00000
     12       9.7050      0.00000
     13      10.2157      0.00000
     14      11.3809      0.00000
     15      12.5129      0.00000
     16      12.8221      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0597      1.00000
      2      -9.2071      1.00000
      3      -7.7610      1.00000
      4      -5.8703      1.00000
      5      -3.4651      1.00000
      6      -0.7114      1.00000
      7       2.4457      1.00000
      8       5.3743     -0.00000
      9       6.0988     -0.00000
     10       8.4813     -0.00000
     11       8.6338     -0.00000
     12       9.7050      0.00000
     13      10.2157      0.00000
     14      11.3808      0.00000
     15      12.5118      0.00000
     16      12.8139      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0597      1.00000
      2      -9.2071      1.00000
      3      -7.7610      1.00000
      4      -5.8703      1.00000
      5      -3.4651      1.00000
      6      -0.7114      1.00000
      7       2.4457      1.00000
      8       5.3743     -0.00000
      9       6.0988     -0.00000
     10       8.4813     -0.00000
     11       8.6338     -0.00000
     12       9.7050      0.00000
     13      10.2157      0.00000
     14      11.3809      0.00000
     15      12.5138      0.00000
     16      12.8228      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5556      1.00000
      2      -6.6950      1.00000
      3      -5.2429      1.00000
      4      -3.3246      1.00000
      5      -0.9263      1.00000
      6       1.6219      1.00000
      7       2.5124      1.00000
      8       3.4604      0.21058
      9       4.7778     -0.00000
     10       5.1253     -0.00000
     11       6.5671     -0.00000
     12       7.6856     -0.00000
     13       8.2070     -0.00000
     14       8.7108     -0.00000
     15      10.5276      0.00000
     16      10.8527      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5556      1.00000
      2      -6.6950      1.00000
      3      -5.2429      1.00000
      4      -3.3246      1.00000
      5      -0.9263      1.00000
      6       1.6219      1.00000
      7       2.5124      1.00000
      8       3.4604      0.21057
      9       4.7778     -0.00000
     10       5.1253     -0.00000
     11       6.5671     -0.00000
     12       7.6856     -0.00000
     13       8.2070     -0.00000
     14       8.7108     -0.00000
     15      10.5252      0.00000
     16      10.8421      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5556      1.00000
      2      -6.6950      1.00000
      3      -5.2429      1.00000
      4      -3.3246      1.00000
      5      -0.9263      1.00000
      6       1.6219      1.00000
      7       2.5124      1.00000
      8       3.4604      0.21056
      9       4.7778     -0.00000
     10       5.1253     -0.00000
     11       6.5671     -0.00000
     12       7.6856     -0.00000
     13       8.2070     -0.00000
     14       8.7108     -0.00000
     15      10.5285      0.00000
     16      10.8532      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3768      1.00000
      2      -3.3664      1.00000
      3      -2.5168      1.00000
      4      -2.4936      1.00000
      5      -1.3069      1.00000
      6      -0.9041      1.00000
      7       0.6916      1.00000
      8       1.4268      1.00000
      9       3.3729      0.55365
     10       3.5317      0.03036
     11       5.7188     -0.00000
     12       6.0573     -0.00000
     13       8.3906     -0.00000
     14       8.8796      0.00000
     15      10.3397      0.00000
     16      10.5882      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3768      1.00000
      2      -3.3664      1.00000
      3      -2.5168      1.00000
      4      -2.4936      1.00000
      5      -1.3069      1.00000
      6      -0.9041      1.00000
      7       0.6916      1.00000
      8       1.4268      1.00000
      9       3.3729      0.55364
     10       3.5317      0.03036
     11       5.7188     -0.00000
     12       6.0573     -0.00000
     13       8.3906     -0.00000
     14       8.8796      0.00000
     15      10.2873      0.00000
     16      10.5773      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3768      1.00000
      2      -3.3664      1.00000
      3      -2.5168      1.00000
      4      -2.4936      1.00000
      5      -1.3069      1.00000
      6      -0.9041      1.00000
      7       0.6916      1.00000
      8       1.4268      1.00000
      9       3.3729      0.55361
     10       3.5317      0.03037
     11       5.7188     -0.00000
     12       6.0573     -0.00000
     13       8.3906     -0.00000
     14       8.8796      0.00000
     15      10.2786      0.00000
     16      10.5706      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3904      1.00000
      2      -7.5336      1.00000
      3      -6.0831      1.00000
      4      -4.1702      1.00000
      5      -1.7552      1.00000
      6       0.9571      1.00000
      7       3.9600     -0.00019
      8       6.0274     -0.00000
      9       6.4846     -0.00000
     10       7.1931     -0.00000
     11       7.3303     -0.00000
     12       7.4230     -0.00000
     13       7.5910     -0.00000
     14       8.3634     -0.00000
     15       8.7418     -0.00000
     16      10.0734      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3904      1.00000
      2      -7.5336      1.00000
      3      -6.0831      1.00000
      4      -4.1702      1.00000
      5      -1.7552      1.00000
      6       0.9571      1.00000
      7       3.9600     -0.00019
      8       6.0274     -0.00000
      9       6.4846     -0.00000
     10       7.1931     -0.00000
     11       7.3303     -0.00000
     12       7.4230     -0.00000
     13       7.5910     -0.00000
     14       8.3634     -0.00000
     15       8.7419     -0.00000
     16      10.0732      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3904      1.00000
      2      -7.5336      1.00000
      3      -6.0831      1.00000
      4      -4.1702      1.00000
      5      -1.7552      1.00000
      6       0.9571      1.00000
      7       3.9600     -0.00019
      8       6.0274     -0.00000
      9       6.4846     -0.00000
     10       7.1931     -0.00000
     11       7.3303     -0.00000
     12       7.4230     -0.00000
     13       7.5910     -0.00000
     14       8.3634     -0.00000
     15       8.7418     -0.00000
     16      10.0711      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -4.1761      1.00000
      3      -2.7366      1.00000
      4      -0.8504      1.00000
      5      -0.0424      1.00000
      6       0.6774      1.00000
      7       1.6868      1.00000
      8       2.5619      1.00000
      9       4.1138     -0.00000
     10       4.3287     -0.00000
     11       4.9131     -0.00000
     12       5.7062     -0.00000
     13       6.6113     -0.00000
     14       7.3854     -0.00000
     15       7.5144     -0.00000
     16       8.8781      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -4.1761      1.00000
      3      -2.7366      1.00000
      4      -0.8504      1.00000
      5      -0.0424      1.00000
      6       0.6774      1.00000
      7       1.6868      1.00000
      8       2.5619      1.00000
      9       4.1138     -0.00000
     10       4.3287     -0.00000
     11       4.9131     -0.00000
     12       5.7062     -0.00000
     13       6.6113     -0.00000
     14       7.3854     -0.00000
     15       7.5144     -0.00000
     16       8.8502      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -4.1761      1.00000
      3      -2.7366      1.00000
      4      -0.8504      1.00000
      5      -0.0424      1.00000
      6       0.6774      1.00000
      7       1.6868      1.00000
      8       2.5620      1.00000
      9       4.1138     -0.00000
     10       4.3287     -0.00000
     11       4.9131     -0.00000
     12       5.7062     -0.00000
     13       6.6113     -0.00000
     14       7.3854     -0.00000
     15       7.5144     -0.00000
     16       8.8809      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -4.1761      1.00000
      3      -2.7366      1.00000
      4      -0.8504      1.00000
      5      -0.0424      1.00000
      6       0.6774      1.00000
      7       1.6868      1.00000
      8       2.5619      1.00000
      9       4.1138     -0.00000
     10       4.3287     -0.00000
     11       4.9131     -0.00000
     12       5.7062     -0.00000
     13       6.6113     -0.00000
     14       7.3854     -0.00000
     15       7.5144     -0.00000
     16       8.9077      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -4.1761      1.00000
      3      -2.7366      1.00000
      4      -0.8504      1.00000
      5      -0.0424      1.00000
      6       0.6774      1.00000
      7       1.6868      1.00000
      8       2.5620      1.00000
      9       4.1138     -0.00000
     10       4.3287     -0.00000
     11       4.9131     -0.00000
     12       5.7062     -0.00000
     13       6.6113     -0.00000
     14       7.3854     -0.00000
     15       7.5144     -0.00000
     16       8.8609      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0370      1.00000
      2      -4.1761      1.00000
      3      -2.7366      1.00000
      4      -0.8504      1.00000
      5      -0.0424      1.00000
      6       0.6774      1.00000
      7       1.6868      1.00000
      8       2.5619      1.00000
      9       4.1138     -0.00000
     10       4.3287     -0.00000
     11       4.9131     -0.00000
     12       5.7062     -0.00000
     13       6.6113     -0.00000
     14       7.3854     -0.00000
     15       7.5144     -0.00000
     16       8.9043      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8363      1.00000
      2      -0.8286      1.00000
      3      -0.8026      1.00000
      4      -0.0467      1.00000
      5       0.0025      1.00000
      6       0.0033      1.00000
      7       1.0653      1.00000
      8       1.0850      1.00000
      9       1.7708      1.00000
     10       2.7117      1.00001
     11       4.1424     -0.00000
     12       4.1475     -0.00000
     13       5.9814     -0.00000
     14       5.9891     -0.00000
     15       6.0160     -0.00000
     16       8.0669     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.763   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.763  23.487   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763  -0.000  -0.002   0.000  -0.000  -0.007  -0.000
 13.763  23.487  -0.000  -0.004   0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469   0.000
  0.000   0.000   0.000  -0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.176 -62.578   0.000  -0.099   0.000  -0.000  -0.021  -0.000
-62.578  33.420  -0.000   0.044  -0.000   0.000   0.013   0.000
  0.000  -0.000   2.093   0.000   0.000  -0.325  -0.000  -0.000
 -0.099   0.044   0.000   1.664  -0.000  -0.000  -0.256   0.000
  0.000  -0.000   0.000  -0.000   2.093  -0.000   0.000  -0.325
 -0.000   0.000  -0.325  -0.000  -0.000   0.050   0.000   0.000
 -0.021   0.013  -0.000  -0.256   0.000   0.000   0.039  -0.000
 -0.000   0.000  -0.000   0.000  -0.325   0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.006   0.003   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.003  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.3575: real time     33.6014
    FORNL :  cpu time      0.3823: real time      0.3875
    FORCOR:  cpu time      1.9652: real time      1.9762
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.219E-04 -.557E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   -.218E-04 0.545E-05 -.124E+01
   -.311E-05 0.835E-05 0.900E+02   -.325E-14 0.210E-14 -.908E+02   0.704E-05 -.929E-05 0.732E+00
   0.654E-05 -.726E-05 -.546E+00   -.132E-12 -.736E-13 0.503E+00   -.931E-05 0.763E-05 0.108E+00
   0.149E-04 0.115E-04 -.896E+02   0.126E-12 0.716E-13 0.905E+02   -.119E-04 -.889E-05 -.866E+00
   0.878E-04 -.405E-04 -.182E+03   -.437E-13 -.245E-13 0.181E+03   -.973E-04 0.434E-04 0.124E+01
 -----------------------------------------------------------------------------------------------
   0.136E-03 -.347E-04 0.339E-01   -.971E-14 0.313E-14 -.568E-13   -.133E-03 0.383E-04 -.210E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000001     -0.038291
      0.00000      0.00000      2.33311         0.000004     -0.000002     -0.092086
      1.42873      0.82488      4.66621        -0.000002     -0.000001      0.059349
      2.85746      1.64976      7.02382         0.000004      0.000002      0.024557
      0.00000      0.00000      9.35464        -0.000007      0.000002      0.046470
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000005      0.011998


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14556670 eV

  energy  without entropy=      -14.13518396  energy(sigma->0) =      -14.14210579
 
 d Force = 0.3379787E-03[ 0.308E-03, 0.367E-03]  d Energy = 0.3562004E-03-0.182E-04
 d Force = 0.1190176E+01[ 0.119E+01, 0.119E+01]  d Ewald  = 0.1190176E+01-0.193E-07


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


    POTLOK:  cpu time      1.9648: real time      1.9760


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.133E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.1829
 eigenvalue spectrum of G is  3.1829  3.1829


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


    WAVPRE:  cpu time      0.0060: real time      0.0555
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0228: real time      0.0229
    POTLOK:  cpu time      1.9645: real time      1.9762
    EDDIAG:  cpu time     40.4859: real time     40.8291
    CHARGE:  cpu time      0.1140: real time      0.1151
 writing wavefunctions
     LOOP+:  cpu time    502.3939: real time    506.8569


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


    POTLOK:  cpu time      0.7244: real time      0.7303
    SETDIJ:  cpu time      1.2476: real time      1.2533
    TRIAL :  cpu time     39.7310: real time     40.0786
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1142: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     41.8216: real time     42.1826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5205996E-03  (-0.2135053E-02)
 number of electron      15.0000000 magnetization      -0.0008131
 augmentation part       -0.0026204 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.22055302
  -Hartree energ DENC   =      -698.02114305
  -exchange      EXHF   =        33.33544743
  -V(xc)+E(xc)   XCENC  =       -83.54920491
  PAW double counting   =    103645.34765673  -103544.39869103
  entropy T*S    EENTRO =        -0.01036355
  eigenvalues    EBANDS =       -35.65070820
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14504262 eV

  energy without entropy =      -14.13467906  energy(sigma->0) =      -14.14158810
  exchange ACFDT corr.  =        -0.01039420  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7284
    SETDIJ:  cpu time      1.2429: real time      1.2487
    TRIAL :  cpu time     40.0478: real time     40.3950
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.1289: real time     42.4894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2621469E-05  (-0.1085203E-02)
 number of electron      15.0000000 magnetization      -0.0008152
 augmentation part       -0.0026193 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.22055302
  -Hartree energ DENC   =      -698.13009941
  -exchange      EXHF   =        33.33577848
  -V(xc)+E(xc)   XCENC  =       -83.54904928
  PAW double counting   =    103644.18917339  -103543.24018428
  entropy T*S    EENTRO =        -0.01036340
  eigenvalues    EBANDS =       -35.54223262
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14504000 eV

  energy without entropy =      -14.13467659  energy(sigma->0) =      -14.14158553
  exchange ACFDT corr.  =        -0.01042037  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7277
    SETDIJ:  cpu time      1.2433: real time      1.2491
    TRIAL :  cpu time     40.5510: real time     40.8989
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.6326: real time     42.9930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5514291E-03  (-0.1600426E-04)
 number of electron      15.0000000 magnetization      -0.0008176
 augmentation part       -0.0026182 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.22055302
  -Hartree energ DENC   =      -698.17518695
  -exchange      EXHF   =        33.33599079
  -V(xc)+E(xc)   XCENC  =       -83.54896966
  PAW double counting   =    103647.71649758  -103546.76750591
  entropy T*S    EENTRO =        -0.01035710
  eigenvalues    EBANDS =       -35.49799113
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14559142 eV

  energy without entropy =      -14.13523432  energy(sigma->0) =      -14.14213906
  exchange ACFDT corr.  =        -0.01042112  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7230: real time      0.7289
    SETDIJ:  cpu time      1.2451: real time      1.2508
    TRIAL :  cpu time     39.9057: real time     40.2498
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     41.9894: real time     42.3463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1428332E-03  (-0.4487237E-03)
 number of electron      15.0000000 magnetization      -0.0008207
 augmentation part       -0.0026163 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.22055302
  -Hartree energ DENC   =      -698.14983176
  -exchange      EXHF   =        33.33597888
  -V(xc)+E(xc)   XCENC  =       -83.54897910
  PAW double counting   =    103650.79049394  -103549.84150627
  entropy T*S    EENTRO =        -0.01035797
  eigenvalues    EBANDS =       -35.52318446
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14544859 eV

  energy without entropy =      -14.13509062  energy(sigma->0) =      -14.14199594
  exchange ACFDT corr.  =        -0.01041525  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7285
    SETDIJ:  cpu time      1.2430: real time      1.2487
    TRIAL :  cpu time     40.3612: real time     40.7083
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.4430: real time     42.8030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177027E-03  (-0.3189113E-04)
 number of electron      15.0000000 magnetization      -0.0008239
 augmentation part       -0.0026146 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.22055302
  -Hartree energ DENC   =      -698.12136277
  -exchange      EXHF   =        33.33589731
  -V(xc)+E(xc)   XCENC  =       -83.54900553
  PAW double counting   =    103652.47778284  -103551.52879832
  entropy T*S    EENTRO =        -0.01035524
  eigenvalues    EBANDS =       -35.55165912
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14556629 eV

  energy without entropy =      -14.13521105  energy(sigma->0) =      -14.14211455
  exchange ACFDT corr.  =        -0.01041568  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7285
    SETDIJ:  cpu time      1.2368: real time      1.2423
    TRIAL :  cpu time     40.1408: real time     40.4874
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.2163: real time     42.5756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2523295E-04  (-0.5786430E-04)
 number of electron      15.0000000 magnetization      -0.0008272
 augmentation part       -0.0026127 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.22055302
  -Hartree energ DENC   =      -698.11872190
  -exchange      EXHF   =        33.33587038
  -V(xc)+E(xc)   XCENC  =       -83.54901599
  PAW double counting   =    103655.74469727  -103554.79570612
  entropy T*S    EENTRO =        -0.01035257
  eigenvalues    EBANDS =       -35.55429718
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14559153 eV

  energy without entropy =      -14.13523896  energy(sigma->0) =      -14.14214067
  exchange ACFDT corr.  =        -0.01041294  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7284
    SETDIJ:  cpu time      1.2453: real time      1.2511
    TRIAL :  cpu time     40.4707: real time     40.8187
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.5550: real time     42.9158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9765630E-05  (-0.5227621E-04)
 number of electron      15.0000000 magnetization      -0.0008307
 augmentation part       -0.0026109 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.22055302
  -Hartree energ DENC   =      -698.13125540
  -exchange      EXHF   =        33.33588161
  -V(xc)+E(xc)   XCENC  =       -83.54901295
  PAW double counting   =    103659.40231944  -103558.45332624
  entropy T*S    EENTRO =        -0.01035337
  eigenvalues    EBANDS =       -35.54177292
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14558176 eV

  energy without entropy =      -14.13522839  energy(sigma->0) =      -14.14213064
  exchange ACFDT corr.  =        -0.01041039  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7282
    SETDIJ:  cpu time      1.2439: real time      1.2492
    TRIAL :  cpu time     40.8528: real time     41.2025
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1135: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time     42.9342: real time     43.2962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2313808E-04  ( 0.1265779E-05)
 number of electron      15.0000000 magnetization      -0.0008342
 augmentation part       -0.0026095 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.22055302
  -Hartree energ DENC   =      -698.13799379
  -exchange      EXHF   =        33.33588083
  -V(xc)+E(xc)   XCENC  =       -83.54901073
  PAW double counting   =    103661.94942829  -103561.00043594
  entropy T*S    EENTRO =        -0.01035208
  eigenvalues    EBANDS =       -35.53505746
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14560490 eV

  energy without entropy =      -14.13525282  energy(sigma->0) =      -14.14215420
  exchange ACFDT corr.  =        -0.01041102  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7296
    SETDIJ:  cpu time      1.2444: real time      1.2501
    TRIAL :  cpu time     40.2592: real time     40.6081
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.3442: real time     42.7059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3870780E-05  (-0.1599187E-04)
 number of electron      15.0000000 magnetization      -0.0008378
 augmentation part       -0.0026084 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.22055302
  -Hartree energ DENC   =      -698.13225500
  -exchange      EXHF   =        33.33586285
  -V(xc)+E(xc)   XCENC  =       -83.54901794
  PAW double counting   =    103664.22998873  -103563.28099737
  entropy T*S    EENTRO =        -0.01034951
  eigenvalues    EBANDS =       -35.54076747
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14560103 eV

  energy without entropy =      -14.13525152  energy(sigma->0) =      -14.14215119
  exchange ACFDT corr.  =        -0.01040966  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7292
    SETDIJ:  cpu time      1.2448: real time      1.2503
    TRIAL :  cpu time     40.2142: real time     40.5608
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.6550: real time     41.0003
    CHARGE:  cpu time      0.1141: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     82.9531: real time     83.6577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3148409E-05  (-0.2840618E-05)
 number of electron      15.0000000 magnetization      -0.0008414
 augmentation part       -0.0026074 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.22055302
  -Hartree energ DENC   =      -698.12558368
  -exchange      EXHF   =        33.33586086
  -V(xc)+E(xc)   XCENC  =       -83.54902463
  PAW double counting   =    103666.43911399  -103565.49012563
  entropy T*S    EENTRO =        -0.01034920
  eigenvalues    EBANDS =       -35.54742439
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14560418 eV

  energy without entropy =      -14.13525498  energy(sigma->0) =      -14.14215444
  exchange ACFDT corr.  =        -0.01040715  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9923


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7705       2 -69.8565       3 -69.6632       4 -69.8859       5 -69.8055
 
 
 
 E-fermi :   3.3857     XC(G=0):  -5.1160     alpha+bet : -8.9779

 Fermi energy:         3.3856566144

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8919      1.00000
      2     -10.0442      1.00000
      3      -8.5999      1.00000
      4      -6.7191      1.00000
      5      -4.3292      1.00000
      6      -1.5580      1.00000
      7       1.5978      1.00000
      8       4.6593     -0.00000
      9       5.4060     -0.00000
     10       7.9293     -0.00000
     11       7.9980     -0.00000
     12      11.8958      0.00000
     13      12.1930      0.00000
     14      16.0685      0.00000
     15      16.1448      0.00000
     16      16.2716      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0581      1.00000
      2      -9.2084      1.00000
      3      -7.7613      1.00000
      4      -5.8690      1.00000
      5      -3.4650      1.00000
      6      -0.7110      1.00000
      7       2.4451      1.00000
      8       5.3748     -0.00000
      9       6.0991     -0.00000
     10       8.4817     -0.00000
     11       8.6340     -0.00000
     12       9.7063      0.00000
     13      10.2148      0.00000
     14      11.3805      0.00000
     15      12.5097      0.00000
     16      12.7776      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0581      1.00000
      2      -9.2084      1.00000
      3      -7.7613      1.00000
      4      -5.8690      1.00000
      5      -3.4650      1.00000
      6      -0.7110      1.00000
      7       2.4451      1.00000
      8       5.3748     -0.00000
      9       6.0991     -0.00000
     10       8.4817     -0.00000
     11       8.6340     -0.00000
     12       9.7063      0.00000
     13      10.2148      0.00000
     14      11.3805      0.00000
     15      12.6395      0.00000
     16      12.8534      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0581      1.00000
      2      -9.2084      1.00000
      3      -7.7613      1.00000
      4      -5.8690      1.00000
      5      -3.4650      1.00000
      6      -0.7110      1.00000
      7       2.4451      1.00000
      8       5.3748     -0.00000
      9       6.0991     -0.00000
     10       8.4817     -0.00000
     11       8.6340     -0.00000
     12       9.7063      0.00000
     13      10.2148      0.00000
     14      11.3805      0.00000
     15      12.5109      0.00000
     16      12.8013      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5540      1.00000
      2      -6.6963      1.00000
      3      -5.2432      1.00000
      4      -3.3233      1.00000
      5      -0.9261      1.00000
      6       1.6224      1.00000
      7       2.5138      1.00000
      8       3.4597      0.20739
      9       4.7774     -0.00000
     10       5.1249     -0.00000
     11       6.5684     -0.00000
     12       7.6861     -0.00000
     13       8.2072     -0.00000
     14       8.7110     -0.00000
     15      10.5262      0.00000
     16      10.8489      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5540      1.00000
      2      -6.6963      1.00000
      3      -5.2432      1.00000
      4      -3.3233      1.00000
      5      -0.9261      1.00000
      6       1.6224      1.00000
      7       2.5138      1.00000
      8       3.4597      0.20740
      9       4.7774     -0.00000
     10       5.1249     -0.00000
     11       6.5684     -0.00000
     12       7.6861     -0.00000
     13       8.2072     -0.00000
     14       8.7110     -0.00000
     15      10.5244      0.00000
     16      10.8409      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5540      1.00000
      2      -6.6963      1.00000
      3      -5.2432      1.00000
      4      -3.3233      1.00000
      5      -0.9261      1.00000
      6       1.6224      1.00000
      7       2.5138      1.00000
      8       3.4597      0.20740
      9       4.7774     -0.00000
     10       5.1249     -0.00000
     11       6.5684     -0.00000
     12       7.6861     -0.00000
     13       8.2072     -0.00000
     14       8.7110     -0.00000
     15      10.5278      0.00000
     16      10.8535      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3752      1.00000
      2      -3.3646      1.00000
      3      -2.5184      1.00000
      4      -2.4943      1.00000
      5      -1.3071      1.00000
      6      -0.9043      1.00000
      7       0.6928      1.00000
      8       1.4283      1.00000
      9       3.3734      0.55115
     10       3.5318      0.02937
     11       5.7195     -0.00000
     12       6.0575     -0.00000
     13       8.3901     -0.00000
     14       8.8793      0.00000
     15      10.3754      0.00000
     16      10.5977      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3752      1.00000
      2      -3.3646      1.00000
      3      -2.5184      1.00000
      4      -2.4943      1.00000
      5      -1.3071      1.00000
      6      -0.9043      1.00000
      7       0.6928      1.00000
      8       1.4283      1.00000
      9       3.3734      0.55118
     10       3.5318      0.02937
     11       5.7195     -0.00000
     12       6.0575     -0.00000
     13       8.3901     -0.00000
     14       8.8793      0.00000
     15      10.4262      0.00000
     16      10.6184      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3752      1.00000
      2      -3.3646      1.00000
      3      -2.5184      1.00000
      4      -2.4943      1.00000
      5      -1.3071      1.00000
      6      -0.9043      1.00000
      7       0.6928      1.00000
      8       1.4283      1.00000
      9       3.3734      0.55119
     10       3.5318      0.02937
     11       5.7195     -0.00000
     12       6.0575     -0.00000
     13       8.3901     -0.00000
     14       8.8793      0.00000
     15      10.2776      0.00000
     16      10.5686      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3888      1.00000
      2      -7.5348      1.00000
      3      -6.0834      1.00000
      4      -4.1689      1.00000
      5      -1.7550      1.00000
      6       0.9575      1.00000
      7       3.9596     -0.00019
      8       6.0285     -0.00000
      9       6.4856     -0.00000
     10       7.1925     -0.00000
     11       7.3317     -0.00000
     12       7.4214     -0.00000
     13       7.5913     -0.00000
     14       8.3629     -0.00000
     15       8.7419     -0.00000
     16      10.0727      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3888      1.00000
      2      -7.5348      1.00000
      3      -6.0834      1.00000
      4      -4.1689      1.00000
      5      -1.7550      1.00000
      6       0.9575      1.00000
      7       3.9596     -0.00019
      8       6.0285     -0.00000
      9       6.4856     -0.00000
     10       7.1925     -0.00000
     11       7.3317     -0.00000
     12       7.4214     -0.00000
     13       7.5913     -0.00000
     14       8.3629     -0.00000
     15       8.7418     -0.00000
     16      10.0732      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3888      1.00000
      2      -7.5348      1.00000
      3      -6.0834      1.00000
      4      -4.1689      1.00000
      5      -1.7550      1.00000
      6       0.9575      1.00000
      7       3.9596     -0.00019
      8       6.0285     -0.00000
      9       6.4856     -0.00000
     10       7.1925     -0.00000
     11       7.3317     -0.00000
     12       7.4214     -0.00000
     13       7.5913     -0.00000
     14       8.3629     -0.00000
     15       8.7418     -0.00000
     16      10.0761      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0354      1.00000
      2      -4.1774      1.00000
      3      -2.7369      1.00000
      4      -0.8492      1.00000
      5      -0.0406      1.00000
      6       0.6764      1.00000
      7       1.6867      1.00000
      8       2.5619      1.00000
      9       4.1143     -0.00000
     10       4.3298     -0.00000
     11       4.9144     -0.00000
     12       5.7054     -0.00000
     13       6.6110     -0.00000
     14       7.3851     -0.00000
     15       7.5139     -0.00000
     16       8.8835      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0354      1.00000
      2      -4.1774      1.00000
      3      -2.7369      1.00000
      4      -0.8492      1.00000
      5      -0.0406      1.00000
      6       0.6764      1.00000
      7       1.6867      1.00000
      8       2.5619      1.00000
      9       4.1143     -0.00000
     10       4.3298     -0.00000
     11       4.9144     -0.00000
     12       5.7054     -0.00000
     13       6.6110     -0.00000
     14       7.3851     -0.00000
     15       7.5139     -0.00000
     16       8.8845      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0354      1.00000
      2      -4.1774      1.00000
      3      -2.7369      1.00000
      4      -0.8492      1.00000
      5      -0.0406      1.00000
      6       0.6764      1.00000
      7       1.6867      1.00000
      8       2.5619      1.00000
      9       4.1143     -0.00000
     10       4.3298     -0.00000
     11       4.9144     -0.00000
     12       5.7054     -0.00000
     13       6.6110     -0.00000
     14       7.3851     -0.00000
     15       7.5139     -0.00000
     16       8.9207      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0354      1.00000
      2      -4.1774      1.00000
      3      -2.7369      1.00000
      4      -0.8492      1.00000
      5      -0.0406      1.00000
      6       0.6764      1.00000
      7       1.6867      1.00000
      8       2.5619      1.00000
      9       4.1143     -0.00000
     10       4.3298     -0.00000
     11       4.9144     -0.00000
     12       5.7054     -0.00000
     13       6.6110     -0.00000
     14       7.3851     -0.00000
     15       7.5139     -0.00000
     16       8.8608      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0354      1.00000
      2      -4.1774      1.00000
      3      -2.7369      1.00000
      4      -0.8492      1.00000
      5      -0.0406      1.00000
      6       0.6764      1.00000
      7       1.6867      1.00000
      8       2.5619      1.00000
      9       4.1143     -0.00000
     10       4.3298     -0.00000
     11       4.9144     -0.00000
     12       5.7054     -0.00000
     13       6.6110     -0.00000
     14       7.3851     -0.00000
     15       7.5139     -0.00000
     16       8.9198      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0354      1.00000
      2      -4.1774      1.00000
      3      -2.7369      1.00000
      4      -0.8492      1.00000
      5      -0.0406      1.00000
      6       0.6764      1.00000
      7       1.6867      1.00000
      8       2.5619      1.00000
      9       4.1143     -0.00000
     10       4.3298     -0.00000
     11       4.9144     -0.00000
     12       5.7054     -0.00000
     13       6.6110     -0.00000
     14       7.3851     -0.00000
     15       7.5139     -0.00000
     16       8.9258      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8352      1.00000
      2      -0.8266      1.00000
      3      -0.8010      1.00000
      4      -0.0470      1.00000
      5       0.0006      1.00000
      6       0.0018      1.00000
      7       1.0645      1.00000
      8       1.0855      1.00000
      9       1.7706      1.00000
     10       2.7126      1.00001
     11       4.1431     -0.00000
     12       4.1494     -0.00000
     13       5.9815     -0.00000
     14       5.9895     -0.00000
     15       6.0156     -0.00000
     16       8.0692     -0.00000
 Fermi energy:         3.3856566144

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8921      1.00000
      2     -10.0446      1.00000
      3      -8.6001      1.00000
      4      -6.7194      1.00000
      5      -4.3298      1.00000
      6      -1.5583      1.00000
      7       1.5975      1.00000
      8       4.6591     -0.00000
      9       5.4059     -0.00000
     10       7.9292     -0.00000
     11       7.9978     -0.00000
     12      11.8957      0.00000
     13      12.1929      0.00000
     14      16.0624      0.00000
     15      16.1633      0.00000
     16      16.3832      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0584      1.00000
      2      -9.2088      1.00000
      3      -7.7615      1.00000
      4      -5.8693      1.00000
      5      -3.4655      1.00000
      6      -0.7114      1.00000
      7       2.4448      1.00000
      8       5.3746     -0.00000
      9       6.0991     -0.00000
     10       8.4816     -0.00000
     11       8.6339     -0.00000
     12       9.7061      0.00000
     13      10.2143      0.00000
     14      11.3802      0.00000
     15      12.5122      0.00000
     16      12.8187      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0584      1.00000
      2      -9.2088      1.00000
      3      -7.7615      1.00000
      4      -5.8693      1.00000
      5      -3.4655      1.00000
      6      -0.7114      1.00000
      7       2.4448      1.00000
      8       5.3746     -0.00000
      9       6.0991     -0.00000
     10       8.4816     -0.00000
     11       8.6339     -0.00000
     12       9.7061      0.00000
     13      10.2143      0.00000
     14      11.3802      0.00000
     15      12.5109      0.00000
     16      12.8104      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0584      1.00000
      2      -9.2088      1.00000
      3      -7.7615      1.00000
      4      -5.8693      1.00000
      5      -3.4655      1.00000
      6      -0.7114      1.00000
      7       2.4448      1.00000
      8       5.3746     -0.00000
      9       6.0991     -0.00000
     10       8.4816     -0.00000
     11       8.6339     -0.00000
     12       9.7061      0.00000
     13      10.2143      0.00000
     14      11.3802      0.00000
     15      12.5130      0.00000
     16      12.8186      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5543      1.00000
      2      -6.6967      1.00000
      3      -5.2435      1.00000
      4      -3.3236      1.00000
      5      -0.9268      1.00000
      6       1.6221      1.00000
      7       2.5134      1.00000
      8       3.4590      0.20976
      9       4.7770     -0.00000
     10       5.1247     -0.00000
     11       6.5681     -0.00000
     12       7.6859     -0.00000
     13       8.2072     -0.00000
     14       8.7104     -0.00000
     15      10.5269      0.00000
     16      10.8507      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5543      1.00000
      2      -6.6967      1.00000
      3      -5.2435      1.00000
      4      -3.3236      1.00000
      5      -0.9268      1.00000
      6       1.6221      1.00000
      7       2.5134      1.00000
      8       3.4590      0.20976
      9       4.7770     -0.00000
     10       5.1247     -0.00000
     11       6.5681     -0.00000
     12       7.6859     -0.00000
     13       8.2072     -0.00000
     14       8.7104     -0.00000
     15      10.5249      0.00000
     16      10.8414      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5543      1.00000
      2      -6.6967      1.00000
      3      -5.2435      1.00000
      4      -3.3236      1.00000
      5      -0.9268      1.00000
      6       1.6221      1.00000
      7       2.5134      1.00000
      8       3.4590      0.20975
      9       4.7770     -0.00000
     10       5.1247     -0.00000
     11       6.5681     -0.00000
     12       7.6859     -0.00000
     13       8.2072     -0.00000
     14       8.7104     -0.00000
     15      10.5275      0.00000
     16      10.8513      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3756      1.00000
      2      -3.3649      1.00000
      3      -2.5190      1.00000
      4      -2.4948      1.00000
      5      -1.3076      1.00000
      6      -0.9046      1.00000
      7       0.6926      1.00000
      8       1.4276      1.00000
      9       3.3722      0.55588
     10       3.5313      0.03006
     11       5.7189     -0.00000
     12       6.0572     -0.00000
     13       8.3897     -0.00000
     14       8.8791      0.00000
     15      10.3167      0.00000
     16      10.5773      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3756      1.00000
      2      -3.3649      1.00000
      3      -2.5190      1.00000
      4      -2.4948      1.00000
      5      -1.3076      1.00000
      6      -0.9046      1.00000
      7       0.6926      1.00000
      8       1.4276      1.00000
      9       3.3722      0.55586
     10       3.5313      0.03006
     11       5.7189     -0.00000
     12       6.0572     -0.00000
     13       8.3897     -0.00000
     14       8.8791      0.00000
     15      10.2786      0.00000
     16      10.5716      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3756      1.00000
      2      -3.3649      1.00000
      3      -2.5190      1.00000
      4      -2.4948      1.00000
      5      -1.3076      1.00000
      6      -0.9046      1.00000
      7       0.6926      1.00000
      8       1.4276      1.00000
      9       3.3722      0.55582
     10       3.5313      0.03007
     11       5.7189     -0.00000
     12       6.0572     -0.00000
     13       8.3897     -0.00000
     14       8.8791      0.00000
     15      10.2759      0.00000
     16      10.5690      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3891      1.00000
      2      -7.5353      1.00000
      3      -6.0837      1.00000
      4      -4.1693      1.00000
      5      -1.7556      1.00000
      6       0.9572      1.00000
      7       3.9593     -0.00019
      8       6.0282     -0.00000
      9       6.4853     -0.00000
     10       7.1921     -0.00000
     11       7.3315     -0.00000
     12       7.4210     -0.00000
     13       7.5912     -0.00000
     14       8.3626     -0.00000
     15       8.7416     -0.00000
     16      10.0725      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3891      1.00000
      2      -7.5353      1.00000
      3      -6.0837      1.00000
      4      -4.1693      1.00000
      5      -1.7556      1.00000
      6       0.9572      1.00000
      7       3.9593     -0.00019
      8       6.0282     -0.00000
      9       6.4853     -0.00000
     10       7.1921     -0.00000
     11       7.3315     -0.00000
     12       7.4210     -0.00000
     13       7.5912     -0.00000
     14       8.3626     -0.00000
     15       8.7416     -0.00000
     16      10.0729      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3891      1.00000
      2      -7.5353      1.00000
      3      -6.0837      1.00000
      4      -4.1693      1.00000
      5      -1.7556      1.00000
      6       0.9572      1.00000
      7       3.9593     -0.00019
      8       6.0282     -0.00000
      9       6.4853     -0.00000
     10       7.1921     -0.00000
     11       7.3315     -0.00000
     12       7.4210     -0.00000
     13       7.5912     -0.00000
     14       8.3626     -0.00000
     15       8.7416     -0.00000
     16      10.0707      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0357      1.00000
      2      -4.1779      1.00000
      3      -2.7372      1.00000
      4      -0.8495      1.00000
      5      -0.0409      1.00000
      6       0.6759      1.00000
      7       1.6862      1.00000
      8       2.5614      1.00000
      9       4.1138     -0.00000
     10       4.3296     -0.00000
     11       4.9141     -0.00000
     12       5.7050     -0.00000
     13       6.6105     -0.00000
     14       7.3847     -0.00000
     15       7.5136     -0.00000
     16       8.8736      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0357      1.00000
      2      -4.1779      1.00000
      3      -2.7372      1.00000
      4      -0.8495      1.00000
      5      -0.0409      1.00000
      6       0.6759      1.00000
      7       1.6862      1.00000
      8       2.5614      1.00000
      9       4.1138     -0.00000
     10       4.3296     -0.00000
     11       4.9141     -0.00000
     12       5.7050     -0.00000
     13       6.6105     -0.00000
     14       7.3847     -0.00000
     15       7.5137     -0.00000
     16       8.8498      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0357      1.00000
      2      -4.1779      1.00000
      3      -2.7372      1.00000
      4      -0.8495      1.00000
      5      -0.0409      1.00000
      6       0.6759      1.00000
      7       1.6862      1.00000
      8       2.5614      1.00000
      9       4.1138     -0.00000
     10       4.3296     -0.00000
     11       4.9141     -0.00000
     12       5.7050     -0.00000
     13       6.6105     -0.00000
     14       7.3847     -0.00000
     15       7.5137     -0.00000
     16       8.8787      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0357      1.00000
      2      -4.1779      1.00000
      3      -2.7372      1.00000
      4      -0.8495      1.00000
      5      -0.0409      1.00000
      6       0.6759      1.00000
      7       1.6862      1.00000
      8       2.5614      1.00000
      9       4.1138     -0.00000
     10       4.3296     -0.00000
     11       4.9141     -0.00000
     12       5.7050     -0.00000
     13       6.6105     -0.00000
     14       7.3847     -0.00000
     15       7.5136     -0.00000
     16       8.9072      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0357      1.00000
      2      -4.1779      1.00000
      3      -2.7372      1.00000
      4      -0.8495      1.00000
      5      -0.0409      1.00000
      6       0.6759      1.00000
      7       1.6862      1.00000
      8       2.5614      1.00000
      9       4.1138     -0.00000
     10       4.3296     -0.00000
     11       4.9141     -0.00000
     12       5.7050     -0.00000
     13       6.6105     -0.00000
     14       7.3847     -0.00000
     15       7.5136     -0.00000
     16       8.8600      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0357      1.00000
      2      -4.1779      1.00000
      3      -2.7372      1.00000
      4      -0.8495      1.00000
      5      -0.0409      1.00000
      6       0.6759      1.00000
      7       1.6862      1.00000
      8       2.5614      1.00000
      9       4.1138     -0.00000
     10       4.3296     -0.00000
     11       4.9141     -0.00000
     12       5.7050     -0.00000
     13       6.6105     -0.00000
     14       7.3847     -0.00000
     15       7.5137     -0.00000
     16       8.9027      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8355      1.00000
      2      -0.8269      1.00000
      3      -0.8012      1.00000
      4      -0.0473      1.00000
      5       0.0001      1.00000
      6       0.0013      1.00000
      7       1.0642      1.00000
      8       1.0851      1.00000
      9       1.7705      1.00000
     10       2.7125      1.00001
     11       4.1427     -0.00000
     12       4.1490     -0.00000
     13       5.9809     -0.00000
     14       5.9889     -0.00000
     15       6.0153     -0.00000
     16       8.0672     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.763   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.763  23.487   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.763  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.763  23.487  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.007  -0.011   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.183 -62.581   0.000  -0.100   0.000  -0.000  -0.021  -0.000
-62.581  33.422  -0.000   0.044  -0.000   0.000   0.013   0.000
  0.000  -0.000   2.093   0.000   0.000  -0.325  -0.000  -0.000
 -0.100   0.044   0.000   1.664  -0.000  -0.000  -0.256   0.000
  0.000  -0.000   0.000  -0.000   2.093  -0.000   0.000  -0.325
 -0.000   0.000  -0.325  -0.000  -0.000   0.051   0.000   0.000
 -0.021   0.013  -0.000  -0.256   0.000   0.000   0.039  -0.000
 -0.000   0.000  -0.000   0.000  -0.325   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.007   0.004   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.004  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.5147: real time     33.7620
    FORNL :  cpu time      0.3853: real time      0.3905
    FORCOR:  cpu time      1.9632: real time      1.9744
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.131E-04 -.987E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   -.145E-04 0.112E-04 -.124E+01
   0.245E-05 -.106E-06 0.899E+02   -.319E-14 0.204E-14 -.908E+02   -.568E-06 0.926E-06 0.732E+00
   0.214E-05 0.301E-06 -.575E+00   -.131E-12 -.784E-13 0.517E+00   -.309E-05 -.197E-06 0.115E+00
   -.119E-05 -.757E-06 -.896E+02   0.124E-12 0.778E-13 0.904E+02   0.239E-05 0.682E-06 -.881E+00
   0.207E-04 -.982E-05 -.182E+03   -.437E-13 -.259E-13 0.181E+03   -.239E-04 0.122E-04 0.124E+01
 -----------------------------------------------------------------------------------------------
   0.388E-04 -.216E-04 0.179E-01   -.971E-14 0.313E-14 -.853E-13   -.397E-04 0.249E-04 -.263E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000000     -0.033894
      0.00000      0.00000      2.33311         0.000002     -0.000000     -0.097107
      1.42873      0.82488      4.66621        -0.000001     -0.000001      0.056502
      2.85746      1.64976      7.02516         0.000002     -0.000001      0.014075
      0.00000      0.00000      9.35474        -0.000003      0.000001      0.060425
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000004     -0.009306


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14560418 eV

  energy  without entropy=      -14.13525498  energy(sigma->0) =      -14.14215444
 
 d Force = 0.3140670E-04[ 0.251E-04, 0.377E-04]  d Energy = 0.3747649E-04-0.607E-05
 d Force = 0.1398387E+00[ 0.140E+00, 0.140E+00]  d Ewald  = 0.1398387E+00-0.172E-09


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


    POTLOK:  cpu time      1.9637: real time      1.9755


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.186E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.8541
 eigenvalue spectrum of G is  0.8541


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


    WAVPRE:  cpu time      0.0060: real time      0.0715
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9649: real time      1.9769
    EDDIAG:  cpu time     40.6045: real time     40.9460
    CHARGE:  cpu time      0.1140: real time      0.1152
 writing wavefunctions
     LOOP+:  cpu time    544.8096: real time    549.6580


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


    POTLOK:  cpu time      0.7237: real time      0.7300
    SETDIJ:  cpu time      1.2434: real time      1.2488
    TRIAL :  cpu time     40.1167: real time     40.4626
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     42.2021: real time     42.5617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1463555E-03  (-0.5486073E-03)
 number of electron      15.0000000 magnetization      -0.0008610
 augmentation part       -0.0026126 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.12468484
  -Hartree energ DENC   =      -698.12630889
  -exchange      EXHF   =        33.33523314
  -V(xc)+E(xc)   XCENC  =       -83.54926396
  PAW double counting   =    103674.96991759  -103574.02086089
  entropy T*S    EENTRO =        -0.01027154
  eigenvalues    EBANDS =       -35.44994759
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14545467 eV

  energy without entropy =      -14.13518313  energy(sigma->0) =      -14.14203083
  exchange ACFDT corr.  =        -0.01034855  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7226: real time      0.7285
    SETDIJ:  cpu time      1.2437: real time      1.2496
    TRIAL :  cpu time     40.0491: real time     40.3943
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.1321: real time     42.4902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2311367E-04  (-0.2929264E-03)
 number of electron      15.0000000 magnetization      -0.0008624
 augmentation part       -0.0026139 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.12468484
  -Hartree energ DENC   =      -698.05454046
  -exchange      EXHF   =        33.33481798
  -V(xc)+E(xc)   XCENC  =       -83.54943390
  PAW double counting   =    103676.51321990  -103575.56417628
  entropy T*S    EENTRO =        -0.01026150
  eigenvalues    EBANDS =       -35.52116258
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14547779 eV

  energy without entropy =      -14.13521629  energy(sigma->0) =      -14.14205729
  exchange ACFDT corr.  =        -0.01032704  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7236: real time      0.7295
    SETDIJ:  cpu time      1.2435: real time      1.2492
    TRIAL :  cpu time     40.4733: real time     40.8181
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     42.5562: real time     42.9138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518947E-03  (-0.1151037E-04)
 number of electron      15.0000000 magnetization      -0.0008644
 augmentation part       -0.0026159 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.12468484
  -Hartree energ DENC   =      -698.01251002
  -exchange      EXHF   =        33.33445050
  -V(xc)+E(xc)   XCENC  =       -83.54957451
  PAW double counting   =    103675.96648867  -103575.01742574
  entropy T*S    EENTRO =        -0.01025646
  eigenvalues    EBANDS =       -35.56286617
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14562968 eV

  energy without entropy =      -14.13537322  energy(sigma->0) =      -14.14221086
  exchange ACFDT corr.  =        -0.01031617  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7232: real time      0.7291
    SETDIJ:  cpu time      1.2440: real time      1.2495
    TRIAL :  cpu time     40.6443: real time     40.9934
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1135: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time     42.7265: real time     43.0883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2806587E-04  (-0.1124846E-03)
 number of electron      15.0000000 magnetization      -0.0008669
 augmentation part       -0.0026179 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.12468484
  -Hartree energ DENC   =      -698.01472650
  -exchange      EXHF   =        33.33433928
  -V(xc)+E(xc)   XCENC  =       -83.54962253
  PAW double counting   =    103675.60132843  -103574.65227957
  entropy T*S    EENTRO =        -0.01025063
  eigenvalues    EBANDS =       -35.56045335
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14560162 eV

  energy without entropy =      -14.13535098  energy(sigma->0) =      -14.14218474
  exchange ACFDT corr.  =        -0.01031067  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7239: real time      0.7297
    SETDIJ:  cpu time      1.2452: real time      1.2508
    TRIAL :  cpu time     40.8612: real time     41.2108
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     42.9467: real time     43.3088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3010762E-04  (-0.1161466E-04)
 number of electron      15.0000000 magnetization      -0.0008697
 augmentation part       -0.0026190 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.12468484
  -Hartree energ DENC   =      -698.02907279
  -exchange      EXHF   =        33.33440521
  -V(xc)+E(xc)   XCENC  =       -83.54961095
  PAW double counting   =    103676.45233256  -103575.50330782
  entropy T*S    EENTRO =        -0.01024815
  eigenvalues    EBANDS =       -35.54619638
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14563172 eV

  energy without entropy =      -14.13538358  energy(sigma->0) =      -14.14221567
  exchange ACFDT corr.  =        -0.01030505  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7284
    SETDIJ:  cpu time      1.2446: real time      1.2501
    TRIAL :  cpu time     40.2111: real time     40.5579
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.2945: real time     42.6540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8835355E-05  (-0.1451832E-04)
 number of electron      15.0000000 magnetization      -0.0008726
 augmentation part       -0.0026195 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.12468484
  -Hartree energ DENC   =      -698.03630737
  -exchange      EXHF   =        33.33451084
  -V(xc)+E(xc)   XCENC  =       -83.54957971
  PAW double counting   =    103677.31050662  -103576.36149419
  entropy T*S    EENTRO =        -0.01024573
  eigenvalues    EBANDS =       -35.53909768
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14564056 eV

  energy without entropy =      -14.13539483  energy(sigma->0) =      -14.14222532
  exchange ACFDT corr.  =        -0.01030258  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7276
    SETDIJ:  cpu time      1.2449: real time      1.2506
    TRIAL :  cpu time     40.3381: real time     40.6852
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.4214: real time     42.7812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1670021E-05  (-0.1359469E-04)
 number of electron      15.0000000 magnetization      -0.0008756
 augmentation part       -0.0026197 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.12468484
  -Hartree energ DENC   =      -698.03628662
  -exchange      EXHF   =        33.33459456
  -V(xc)+E(xc)   XCENC  =       -83.54955373
  PAW double counting   =    103678.45985023  -103577.51085767
  entropy T*S    EENTRO =        -0.01024110
  eigenvalues    EBANDS =       -35.53920901
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14563889 eV

  energy without entropy =      -14.13539779  energy(sigma->0) =      -14.14222519
  exchange ACFDT corr.  =        -0.01030010  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7289
    SETDIJ:  cpu time      1.2427: real time      1.2482
    TRIAL :  cpu time     40.7779: real time     41.1259
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.7145: real time     41.0573
    CHARGE:  cpu time      0.1143: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     83.5742: real time     84.2775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6106697E-05  (-0.6606850E-07)
 number of electron      15.0000000 magnetization      -0.0008785
 augmentation part       -0.0026196 magnetization       0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       400.12468484
  -Hartree energ DENC   =      -698.03638942
  -exchange      EXHF   =        33.33467728
  -V(xc)+E(xc)   XCENC  =       -83.54953858
  PAW double counting   =    103680.05427908  -103579.10528904
  entropy T*S    EENTRO =        -0.01023706
  eigenvalues    EBANDS =       -35.53918552
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14564500 eV

  energy without entropy =      -14.13540794  energy(sigma->0) =      -14.14223264
  exchange ACFDT corr.  =        -0.01029558  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9290


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7777       2 -69.8619       3 -69.6632       4 -69.8800       5 -69.7973
 
 
 
 E-fermi :   3.3866     XC(G=0):  -5.1161     alpha+bet : -8.9779

 Fermi energy:         3.3866208116

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8922      1.00000
      2     -10.0414      1.00000
      3      -8.5988      1.00000
      4      -6.7203      1.00000
      5      -4.3296      1.00000
      6      -1.5582      1.00000
      7       1.5980      1.00000
      8       4.6579     -0.00000
      9       5.4055     -0.00000
     10       7.9292     -0.00000
     11       7.9972     -0.00000
     12      11.8952      0.00000
     13      12.1929      0.00000
     14      16.0673      0.00000
     15      16.1257      0.00000
     16      16.2321      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0585      1.00000
      2      -9.2055      1.00000
      3      -7.7602      1.00000
      4      -5.8702      1.00000
      5      -3.4654      1.00000
      6      -0.7112      1.00000
      7       2.4453      1.00000
      8       5.3735     -0.00000
      9       6.0987     -0.00000
     10       8.4815     -0.00000
     11       8.6335     -0.00000
     12       9.7060      0.00000
     13      10.2177      0.00000
     14      11.3817      0.00000
     15      12.5091      0.00000
     16      12.7768      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0585      1.00000
      2      -9.2055      1.00000
      3      -7.7602      1.00000
      4      -5.8702      1.00000
      5      -3.4654      1.00000
      6      -0.7112      1.00000
      7       2.4453      1.00000
      8       5.3735     -0.00000
      9       6.0987     -0.00000
     10       8.4815     -0.00000
     11       8.6335     -0.00000
     12       9.7060      0.00000
     13      10.2177      0.00000
     14      11.3817      0.00000
     15      12.6266      0.00000
     16      12.8439      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0585      1.00000
      2      -9.2055      1.00000
      3      -7.7602      1.00000
      4      -5.8702      1.00000
      5      -3.4654      1.00000
      6      -0.7112      1.00000
      7       2.4453      1.00000
      8       5.3735     -0.00000
      9       6.0987     -0.00000
     10       8.4815     -0.00000
     11       8.6335     -0.00000
     12       9.7060      0.00000
     13      10.2177      0.00000
     14      11.3817      0.00000
     15      12.5101      0.00000
     16      12.7989      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5543      1.00000
      2      -6.6933      1.00000
      3      -5.2421      1.00000
      4      -3.3245      1.00000
      5      -0.9268      1.00000
      6       1.6222      1.00000
      7       2.5138      1.00000
      8       3.4632      0.20145
      9       4.7789     -0.00000
     10       5.1250     -0.00000
     11       6.5673     -0.00000
     12       7.6847     -0.00000
     13       8.2068     -0.00000
     14       8.7105     -0.00000
     15      10.5255      0.00000
     16      10.8472      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5543      1.00000
      2      -6.6933      1.00000
      3      -5.2421      1.00000
      4      -3.3245      1.00000
      5      -0.9268      1.00000
      6       1.6222      1.00000
      7       2.5138      1.00000
      8       3.4632      0.20146
      9       4.7789     -0.00000
     10       5.1250     -0.00000
     11       6.5673     -0.00000
     12       7.6847     -0.00000
     13       8.2068     -0.00000
     14       8.7105     -0.00000
     15      10.5240      0.00000
     16      10.8398      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5543      1.00000
      2      -6.6933      1.00000
      3      -5.2421      1.00000
      4      -3.3245      1.00000
      5      -0.9268      1.00000
      6       1.6222      1.00000
      7       2.5138      1.00000
      8       3.4632      0.20146
      9       4.7789     -0.00000
     10       5.1250     -0.00000
     11       6.5673     -0.00000
     12       7.6847     -0.00000
     13       8.2068     -0.00000
     14       8.7105     -0.00000
     15      10.5269      0.00000
     16      10.8514      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3750      1.00000
      2      -3.3651      1.00000
      3      -2.5147      1.00000
      4      -2.4914      1.00000
      5      -1.3060      1.00000
      6      -0.9032      1.00000
      7       0.6916      1.00000
      8       1.4269      1.00000
      9       3.3719      0.56043
     10       3.5314      0.03176
     11       5.7188     -0.00000
     12       6.0573     -0.00000
     13       8.3901     -0.00000
     14       8.8793      0.00000
     15      10.3469      0.00000
     16      10.5860      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3750      1.00000
      2      -3.3651      1.00000
      3      -2.5147      1.00000
      4      -2.4914      1.00000
      5      -1.3060      1.00000
      6      -0.9032      1.00000
      7       0.6916      1.00000
      8       1.4269      1.00000
      9       3.3719      0.56045
     10       3.5314      0.03176
     11       5.7188     -0.00000
     12       6.0573     -0.00000
     13       8.3901     -0.00000
     14       8.8793      0.00000
     15      10.3889      0.00000
     16      10.6023      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3750      1.00000
      2      -3.3651      1.00000
      3      -2.5147      1.00000
      4      -2.4914      1.00000
      5      -1.3060      1.00000
      6      -0.9032      1.00000
      7       0.6916      1.00000
      8       1.4269      1.00000
      9       3.3719      0.56045
     10       3.5314      0.03176
     11       5.7188     -0.00000
     12       6.0573     -0.00000
     13       8.3901     -0.00000
     14       8.8793      0.00000
     15      10.2751      0.00000
     16      10.5678      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3891      1.00000
      2      -7.5319      1.00000
      3      -6.0823      1.00000
      4      -4.1702      1.00000
      5      -1.7556      1.00000
      6       0.9572      1.00000
      7       3.9597     -0.00019
      8       6.0286     -0.00000
      9       6.4857     -0.00000
     10       7.1951     -0.00000
     11       7.3300     -0.00000
     12       7.4252     -0.00000
     13       7.5911     -0.00000
     14       8.3642     -0.00000
     15       8.7426     -0.00000
     16      10.0721      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3891      1.00000
      2      -7.5319      1.00000
      3      -6.0823      1.00000
      4      -4.1702      1.00000
      5      -1.7556      1.00000
      6       0.9572      1.00000
      7       3.9597     -0.00019
      8       6.0286     -0.00000
      9       6.4857     -0.00000
     10       7.1951     -0.00000
     11       7.3300     -0.00000
     12       7.4252     -0.00000
     13       7.5911     -0.00000
     14       8.3642     -0.00000
     15       8.7426     -0.00000
     16      10.0723      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3891      1.00000
      2      -7.5319      1.00000
      3      -6.0823      1.00000
      4      -4.1702      1.00000
      5      -1.7556      1.00000
      6       0.9572      1.00000
      7       3.9597     -0.00019
      8       6.0286     -0.00000
      9       6.4857     -0.00000
     10       7.1951     -0.00000
     11       7.3300     -0.00000
     12       7.4252     -0.00000
     13       7.5911     -0.00000
     14       8.3642     -0.00000
     15       8.7426     -0.00000
     16      10.0749      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0357      1.00000
      2      -4.1743      1.00000
      3      -2.7357      1.00000
      4      -0.8502      1.00000
      5      -0.0410      1.00000
      6       0.6791      1.00000
      7       1.6870      1.00000
      8       2.5628      1.00000
      9       4.1140     -0.00000
     10       4.3289     -0.00000
     11       4.9141     -0.00000
     12       5.7076     -0.00000
     13       6.6115     -0.00000
     14       7.3858     -0.00000
     15       7.5139     -0.00000
     16       8.8814      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0357      1.00000
      2      -4.1743      1.00000
      3      -2.7357      1.00000
      4      -0.8502      1.00000
      5      -0.0410      1.00000
      6       0.6791      1.00000
      7       1.6870      1.00000
      8       2.5628      1.00000
      9       4.1140     -0.00000
     10       4.3289     -0.00000
     11       4.9141     -0.00000
     12       5.7076     -0.00000
     13       6.6115     -0.00000
     14       7.3858     -0.00000
     15       7.5139     -0.00000
     16       8.8823      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0357      1.00000
      2      -4.1743      1.00000
      3      -2.7357      1.00000
      4      -0.8502      1.00000
      5      -0.0410      1.00000
      6       0.6791      1.00000
      7       1.6870      1.00000
      8       2.5628      1.00000
      9       4.1140     -0.00000
     10       4.3289     -0.00000
     11       4.9141     -0.00000
     12       5.7076     -0.00000
     13       6.6115     -0.00000
     14       7.3858     -0.00000
     15       7.5139     -0.00000
     16       8.9193      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0357      1.00000
      2      -4.1743      1.00000
      3      -2.7357      1.00000
      4      -0.8502      1.00000
      5      -0.0410      1.00000
      6       0.6791      1.00000
      7       1.6870      1.00000
      8       2.5628      1.00000
      9       4.1140     -0.00000
     10       4.3289     -0.00000
     11       4.9141     -0.00000
     12       5.7076     -0.00000
     13       6.6115     -0.00000
     14       7.3858     -0.00000
     15       7.5139     -0.00000
     16       8.8600      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0357      1.00000
      2      -4.1743      1.00000
      3      -2.7357      1.00000
      4      -0.8502      1.00000
      5      -0.0410      1.00000
      6       0.6791      1.00000
      7       1.6870      1.00000
      8       2.5628      1.00000
      9       4.1140     -0.00000
     10       4.3289     -0.00000
     11       4.9141     -0.00000
     12       5.7076     -0.00000
     13       6.6115     -0.00000
     14       7.3858     -0.00000
     15       7.5139     -0.00000
     16       8.9183      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0357      1.00000
      2      -4.1743      1.00000
      3      -2.7357      1.00000
      4      -0.8502      1.00000
      5      -0.0410      1.00000
      6       0.6791      1.00000
      7       1.6870      1.00000
      8       2.5628      1.00000
      9       4.1140     -0.00000
     10       4.3289     -0.00000
     11       4.9141     -0.00000
     12       5.7076     -0.00000
     13       6.6115     -0.00000
     14       7.3858     -0.00000
     15       7.5139     -0.00000
     16       8.9246      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8339      1.00000
      2      -0.8280      1.00000
      3      -0.8015      1.00000
      4      -0.0449      1.00000
      5       0.0039      1.00000
      6       0.0058      1.00000
      7       1.0647      1.00000
      8       1.0876      1.00000
      9       1.7714      1.00000
     10       2.7116      1.00001
     11       4.1398     -0.00000
     12       4.1504     -0.00000
     13       5.9806     -0.00000
     14       5.9890     -0.00000
     15       6.0159     -0.00000
     16       8.0683     -0.00000
 Fermi energy:         3.3866208116

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8925      1.00000
      2     -10.0418      1.00000
      3      -8.5991      1.00000
      4      -6.7206      1.00000
      5      -4.3302      1.00000
      6      -1.5585      1.00000
      7       1.5978      1.00000
      8       4.6577     -0.00000
      9       5.4054     -0.00000
     10       7.9291     -0.00000
     11       7.9970     -0.00000
     12      11.8951      0.00000
     13      12.1927      0.00000
     14      16.0622      0.00000
     15      16.1417      0.00000
     16      16.3222      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0587      1.00000
      2      -9.2060      1.00000
      3      -7.7605      1.00000
      4      -5.8706      1.00000
      5      -3.4660      1.00000
      6      -0.7116      1.00000
      7       2.4450      1.00000
      8       5.3733     -0.00000
      9       6.0986     -0.00000
     10       8.4813     -0.00000
     11       8.6334     -0.00000
     12       9.7058      0.00000
     13      10.2173      0.00000
     14      11.3814      0.00000
     15      12.5112      0.00000
     16      12.8151      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0587      1.00000
      2      -9.2060      1.00000
      3      -7.7605      1.00000
      4      -5.8706      1.00000
      5      -3.4660      1.00000
      6      -0.7116      1.00000
      7       2.4450      1.00000
      8       5.3733     -0.00000
      9       6.0986     -0.00000
     10       8.4813     -0.00000
     11       8.6334     -0.00000
     12       9.7058      0.00000
     13      10.2173      0.00000
     14      11.3814      0.00000
     15      12.5100      0.00000
     16      12.8074      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0587      1.00000
      2      -9.2060      1.00000
      3      -7.7605      1.00000
      4      -5.8706      1.00000
      5      -3.4660      1.00000
      6      -0.7116      1.00000
      7       2.4450      1.00000
      8       5.3733     -0.00000
      9       6.0986     -0.00000
     10       8.4813     -0.00000
     11       8.6334     -0.00000
     12       9.7058      0.00000
     13      10.2173      0.00000
     14      11.3814      0.00000
     15      12.5119      0.00000
     16      12.8147      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5546      1.00000
      2      -6.6938      1.00000
      3      -5.2424      1.00000
      4      -3.3249      1.00000
      5      -0.9275      1.00000
      6       1.6218      1.00000
      7       2.5134      1.00000
      8       3.4625      0.20388
      9       4.7784     -0.00000
     10       5.1248     -0.00000
     11       6.5669     -0.00000
     12       7.6845     -0.00000
     13       8.2067     -0.00000
     14       8.7099     -0.00000
     15      10.5260      0.00000
     16      10.8487      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5546      1.00000
      2      -6.6938      1.00000
      3      -5.2424      1.00000
      4      -3.3249      1.00000
      5      -0.9275      1.00000
      6       1.6218      1.00000
      7       2.5134      1.00000
      8       3.4625      0.20387
      9       4.7784     -0.00000
     10       5.1248     -0.00000
     11       6.5669     -0.00000
     12       7.6845     -0.00000
     13       8.2067     -0.00000
     14       8.7099     -0.00000
     15      10.5244      0.00000
     16      10.8403      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5546      1.00000
      2      -6.6938      1.00000
      3      -5.2424      1.00000
      4      -3.3249      1.00000
      5      -0.9275      1.00000
      6       1.6218      1.00000
      7       2.5134      1.00000
      8       3.4625      0.20386
      9       4.7784     -0.00000
     10       5.1248     -0.00000
     11       6.5669     -0.00000
     12       7.6845     -0.00000
     13       8.2067     -0.00000
     14       8.7099     -0.00000
     15      10.5266      0.00000
     16      10.8493      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3755      1.00000
      2      -3.3654      1.00000
      3      -2.5153      1.00000
      4      -2.4919      1.00000
      5      -1.3065      1.00000
      6      -0.9034      1.00000
      7       0.6914      1.00000
      8       1.4262      1.00000
      9       3.3707      0.56543
     10       3.5310      0.03250
     11       5.7182     -0.00000
     12       6.0570     -0.00000
     13       8.3896     -0.00000
     14       8.8791      0.00000
     15      10.3030      0.00000
     16      10.5717      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3755      1.00000
      2      -3.3654      1.00000
      3      -2.5153      1.00000
      4      -2.4919      1.00000
      5      -1.3065      1.00000
      6      -0.9034      1.00000
      7       0.6914      1.00000
      8       1.4262      1.00000
      9       3.3707      0.56542
     10       3.5310      0.03250
     11       5.7182     -0.00000
     12       6.0570     -0.00000
     13       8.3896     -0.00000
     14       8.8791      0.00000
     15      10.2754      0.00000
     16      10.5691      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3755      1.00000
      2      -3.3654      1.00000
      3      -2.5153      1.00000
      4      -2.4919      1.00000
      5      -1.3065      1.00000
      6      -0.9034      1.00000
      7       0.6914      1.00000
      8       1.4262      1.00000
      9       3.3707      0.56540
     10       3.5310      0.03250
     11       5.7182     -0.00000
     12       6.0570     -0.00000
     13       8.3896     -0.00000
     14       8.8791      0.00000
     15      10.2743      0.00000
     16      10.5680      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3894      1.00000
      2      -7.5324      1.00000
      3      -6.0826      1.00000
      4      -4.1705      1.00000
      5      -1.7562      1.00000
      6       0.9569      1.00000
      7       3.9594     -0.00020
      8       6.0282     -0.00000
      9       6.4854     -0.00000
     10       7.1946     -0.00000
     11       7.3298     -0.00000
     12       7.4247     -0.00000
     13       7.5910     -0.00000
     14       8.3638     -0.00000
     15       8.7424     -0.00000
     16      10.0712      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3894      1.00000
      2      -7.5324      1.00000
      3      -6.0826      1.00000
      4      -4.1705      1.00000
      5      -1.7562      1.00000
      6       0.9569      1.00000
      7       3.9594     -0.00020
      8       6.0282     -0.00000
      9       6.4854     -0.00000
     10       7.1946     -0.00000
     11       7.3298     -0.00000
     12       7.4247     -0.00000
     13       7.5910     -0.00000
     14       8.3638     -0.00000
     15       8.7424     -0.00000
     16      10.0715      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3894      1.00000
      2      -7.5324      1.00000
      3      -6.0826      1.00000
      4      -4.1705      1.00000
      5      -1.7562      1.00000
      6       0.9569      1.00000
      7       3.9594     -0.00020
      8       6.0282     -0.00000
      9       6.4854     -0.00000
     10       7.1946     -0.00000
     11       7.3298     -0.00000
     12       7.4247     -0.00000
     13       7.5910     -0.00000
     14       8.3638     -0.00000
     15       8.7424     -0.00000
     16      10.0703      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0360      1.00000
      2      -4.1748      1.00000
      3      -2.7361      1.00000
      4      -0.8506      1.00000
      5      -0.0413      1.00000
      6       0.6786      1.00000
      7       1.6864      1.00000
      8       2.5623      1.00000
      9       4.1135     -0.00000
     10       4.3287     -0.00000
     11       4.9138     -0.00000
     12       5.7071     -0.00000
     13       6.6109     -0.00000
     14       7.3854     -0.00000
     15       7.5137     -0.00000
     16       8.8709      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0360      1.00000
      2      -4.1748      1.00000
      3      -2.7361      1.00000
      4      -0.8506      1.00000
      5      -0.0413      1.00000
      6       0.6786      1.00000
      7       1.6864      1.00000
      8       2.5623      1.00000
      9       4.1135     -0.00000
     10       4.3287     -0.00000
     11       4.9138     -0.00000
     12       5.7071     -0.00000
     13       6.6109     -0.00000
     14       7.3854     -0.00000
     15       7.5137     -0.00000
     16       8.8487      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0360      1.00000
      2      -4.1748      1.00000
      3      -2.7361      1.00000
      4      -0.8506      1.00000
      5      -0.0413      1.00000
      6       0.6786      1.00000
      7       1.6864      1.00000
      8       2.5623      1.00000
      9       4.1135     -0.00000
     10       4.3287     -0.00000
     11       4.9138     -0.00000
     12       5.7071     -0.00000
     13       6.6109     -0.00000
     14       7.3854     -0.00000
     15       7.5137     -0.00000
     16       8.8770      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0360      1.00000
      2      -4.1748      1.00000
      3      -2.7361      1.00000
      4      -0.8506      1.00000
      5      -0.0413      1.00000
      6       0.6786      1.00000
      7       1.6864      1.00000
      8       2.5623      1.00000
      9       4.1135     -0.00000
     10       4.3287     -0.00000
     11       4.9138     -0.00000
     12       5.7071     -0.00000
     13       6.6109     -0.00000
     14       7.3854     -0.00000
     15       7.5137     -0.00000
     16       8.9055      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0360      1.00000
      2      -4.1748      1.00000
      3      -2.7361      1.00000
      4      -0.8506      1.00000
      5      -0.0413      1.00000
      6       0.6786      1.00000
      7       1.6864      1.00000
      8       2.5623      1.00000
      9       4.1135     -0.00000
     10       4.3287     -0.00000
     11       4.9138     -0.00000
     12       5.7071     -0.00000
     13       6.6109     -0.00000
     14       7.3854     -0.00000
     15       7.5137     -0.00000
     16       8.8590      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0360      1.00000
      2      -4.1748      1.00000
      3      -2.7361      1.00000
      4      -0.8506      1.00000
      5      -0.0413      1.00000
      6       0.6786      1.00000
      7       1.6864      1.00000
      8       2.5623      1.00000
      9       4.1135     -0.00000
     10       4.3287     -0.00000
     11       4.9138     -0.00000
     12       5.7071     -0.00000
     13       6.6109     -0.00000
     14       7.3854     -0.00000
     15       7.5137     -0.00000
     16       8.9010      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8342      1.00000
      2      -0.8284      1.00000
      3      -0.8017      1.00000
      4      -0.0453      1.00000
      5       0.0034      1.00000
      6       0.0053      1.00000
      7       1.0643      1.00000
      8       1.0872      1.00000
      9       1.7713      1.00000
     10       2.7116      1.00001
     11       4.1394     -0.00000
     12       4.1499     -0.00000
     13       5.9799     -0.00000
     14       5.9883     -0.00000
     15       6.0156     -0.00000
     16       8.0663     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.763  23.488   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.763  23.488  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.190 -62.585   0.000  -0.103   0.000  -0.000  -0.020  -0.000
-62.585  33.423  -0.000   0.046  -0.000   0.000   0.012   0.000
  0.000  -0.000   2.093   0.000  -0.000  -0.325  -0.000   0.000
 -0.103   0.046   0.000   1.665  -0.000  -0.000  -0.256   0.000
  0.000  -0.000  -0.000  -0.000   2.093  -0.000   0.000  -0.325
 -0.000   0.000  -0.325  -0.000  -0.000   0.050   0.000  -0.000
 -0.020   0.012  -0.000  -0.256   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.325  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.007   0.004   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.004  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.5218: real time     33.7668
    FORNL :  cpu time      0.3840: real time      0.3888
    FORCOR:  cpu time      1.9608: real time      1.9720
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.410E-05 -.542E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   -.266E-05 0.660E-05 -.123E+01
   -.711E-05 0.346E-05 0.899E+02   -.308E-14 0.216E-14 -.908E+02   0.725E-05 -.414E-05 0.733E+00
   -.382E-05 0.333E-05 -.581E+00   -.136E-12 -.827E-13 0.519E+00   0.279E-05 -.379E-05 0.111E+00
   0.103E-04 -.154E-05 -.896E+02   0.131E-12 0.842E-13 0.905E+02   -.108E-04 0.261E-05 -.865E+00
   0.546E-05 -.919E-05 -.182E+03   -.457E-13 -.281E-13 0.181E+03   -.677E-05 0.980E-05 0.123E+01
 -----------------------------------------------------------------------------------------------
   0.959E-05 -.965E-05 0.382E-02   -.971E-14 0.313E-14 0.000E+00   -.102E-04 0.111E-04 -.208E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002      0.000001     -0.033525
      0.00000      0.00000      2.33311         0.000000     -0.000001     -0.097005
      1.42873      0.82488      4.66621        -0.000001     -0.000001      0.049186
      2.85746      1.64976      7.02394         0.000000      0.000001      0.025081
      0.00000      0.00000      9.35588        -0.000001      0.000000      0.056263
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000002     -0.017580


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14564500 eV

  energy  without entropy=      -14.13540794  energy(sigma->0) =      -14.14223264
 
 d Force = 0.4258720E-04[ 0.335E-04, 0.517E-04]  d Energy = 0.4081824E-04 0.177E-05
 d Force = 0.9586817E-01[ 0.958E-01, 0.959E-01]  d Ewald  = 0.9586818E-01-0.530E-08


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


    POTLOK:  cpu time      1.9677: real time      1.9794


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.183E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.7171
 eigenvalue spectrum of G is  2.7171


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


    WAVPRE:  cpu time      0.0060: real time      0.0689
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0228: real time      0.0229
    POTLOK:  cpu time      1.9663: real time      1.9783
    EDDIAG:  cpu time     40.3528: real time     40.6912
    CHARGE:  cpu time      0.1142: real time      0.1154
 writing wavefunctions
     LOOP+:  cpu time    461.4033: real time    465.5404


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


    POTLOK:  cpu time      0.7234: real time      0.7290
    SETDIJ:  cpu time      1.2466: real time      1.2523
    TRIAL :  cpu time     40.3081: real time     40.6589
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1166
    --------------------------------------------
      LOOP:  cpu time     42.3978: real time     42.7617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4616973E-03  (-0.2109889E-02)
 number of electron      15.0000000 magnetization      -0.0008931
 augmentation part       -0.0026448 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.55673678
  -Hartree energ DENC   =      -697.64625027
  -exchange      EXHF   =        33.33300392
  -V(xc)+E(xc)   XCENC  =       -83.55016079
  PAW double counting   =    103677.93462129  -103576.98548762
  entropy T*S    EENTRO =        -0.01012164
  eigenvalues    EBANDS =       -35.35886588
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14517719 eV

  energy without entropy =      -14.13505555  energy(sigma->0) =      -14.14180331
  exchange ACFDT corr.  =        -0.01021352  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7249: real time      0.7309
    SETDIJ:  cpu time      1.2460: real time      1.2514
    TRIAL :  cpu time     40.0428: real time     40.3895
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.1299: real time     42.4892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2543778E-04  (-0.1107200E-02)
 number of electron      15.0000000 magnetization      -0.0008947
 augmentation part       -0.0026448 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.55673678
  -Hartree energ DENC   =      -697.48997416
  -exchange      EXHF   =        33.33235904
  -V(xc)+E(xc)   XCENC  =       -83.55042624
  PAW double counting   =    103680.99281014  -103580.04367715
  entropy T*S    EENTRO =        -0.01011442
  eigenvalues    EBANDS =       -35.51429365
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14520263 eV

  energy without entropy =      -14.13508821  energy(sigma->0) =      -14.14183116
  exchange ACFDT corr.  =        -0.01017813  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7288
    SETDIJ:  cpu time      1.2445: real time      1.2502
    TRIAL :  cpu time     40.3320: real time     40.6807
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1142: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     42.4148: real time     42.7768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5634596E-03  (-0.3058725E-04)
 number of electron      15.0000000 magnetization      -0.0008970
 augmentation part       -0.0026451 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.55673678
  -Hartree energ DENC   =      -697.41807385
  -exchange      EXHF   =        33.33184622
  -V(xc)+E(xc)   XCENC  =       -83.55060780
  PAW double counting   =    103680.71698905  -103579.76783157
  entropy T*S    EENTRO =        -0.01011658
  eigenvalues    EBANDS =       -35.58609473
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14576609 eV

  energy without entropy =      -14.13564951  energy(sigma->0) =      -14.14239390
  exchange ACFDT corr.  =        -0.01017012  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7299
    SETDIJ:  cpu time      1.2442: real time      1.2502
    TRIAL :  cpu time     41.0467: real time     41.3957
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     43.1316: real time     43.4935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1184813E-03  (-0.4454332E-03)
 number of electron      15.0000000 magnetization      -0.0008990
 augmentation part       -0.0026467 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.55673678
  -Hartree energ DENC   =      -697.45038720
  -exchange      EXHF   =        33.33172965
  -V(xc)+E(xc)   XCENC  =       -83.55064152
  PAW double counting   =    103682.09488351  -103581.14572228
  entropy T*S    EENTRO =        -0.01011160
  eigenvalues    EBANDS =       -35.55351422
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14564761 eV

  energy without entropy =      -14.13553601  energy(sigma->0) =      -14.14227707
  exchange ACFDT corr.  =        -0.01017194  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7283
    SETDIJ:  cpu time      1.2422: real time      1.2478
    TRIAL :  cpu time     40.0589: real time     40.4031
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.1396: real time     42.4969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1150053E-03  (-0.4325606E-04)
 number of electron      15.0000000 magnetization      -0.0009014
 augmentation part       -0.0026479 magnetization       0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.55673678
  -Hartree energ DENC   =      -697.49273003
  -exchange      EXHF   =        33.33182393
  -V(xc)+E(xc)   XCENC  =       -83.55061650
  PAW double counting   =    103685.36709311  -103584.41797623
  entropy T*S    EENTRO =        -0.01010948
  eigenvalues    EBANDS =       -35.51136632
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14576261 eV

  energy without entropy =      -14.13565313  energy(sigma->0) =      -14.14239278
  exchange ACFDT corr.  =        -0.01016775  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7288
    SETDIJ:  cpu time      1.2451: real time      1.2508
    TRIAL :  cpu time     39.9845: real time     40.3292
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.0694: real time     42.4267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3257765E-04  (-0.5264924E-04)
 number of electron      15.0000000 magnetization      -0.0009038
 augmentation part       -0.0026483 magnetization       0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.55673678
  -Hartree energ DENC   =      -697.49809706
  -exchange      EXHF   =        33.33190498
  -V(xc)+E(xc)   XCENC  =       -83.55059254
  PAW double counting   =    103687.54586636  -103586.59678278
  entropy T*S    EENTRO =        -0.01010636
  eigenvalues    EBANDS =       -35.50610568
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14579519 eV

  energy without entropy =      -14.13568883  energy(sigma->0) =      -14.14242640
  exchange ACFDT corr.  =        -0.01016562  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7297
    SETDIJ:  cpu time      1.2440: real time      1.2495
    TRIAL :  cpu time     40.1758: real time     40.5237
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     42.2593: real time     42.6198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9938623E-05  (-0.5366551E-04)
 number of electron      15.0000000 magnetization      -0.0009060
 augmentation part       -0.0026483 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.55673678
  -Hartree energ DENC   =      -697.48169785
  -exchange      EXHF   =        33.33193887
  -V(xc)+E(xc)   XCENC  =       -83.55058455
  PAW double counting   =    103689.64450883  -103588.69541919
  entropy T*S    EENTRO =        -0.01009991
  eigenvalues    EBANDS =       -35.52254602
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14578525 eV

  energy without entropy =      -14.13568534  energy(sigma->0) =      -14.14241862
  exchange ACFDT corr.  =        -0.01016227  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7287
    SETDIJ:  cpu time      1.2445: real time      1.2500
    TRIAL :  cpu time     40.2954: real time     40.6408
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1142: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     42.3794: real time     42.7374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2320993E-04  ( 0.6065824E-06)
 number of electron      15.0000000 magnetization      -0.0009082
 augmentation part       -0.0026477 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.55673678
  -Hartree energ DENC   =      -697.47419084
  -exchange      EXHF   =        33.33197546
  -V(xc)+E(xc)   XCENC  =       -83.55057902
  PAW double counting   =    103692.79077713  -103591.84170786
  entropy T*S    EENTRO =        -0.01009654
  eigenvalues    EBANDS =       -35.53010443
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14580846 eV

  energy without entropy =      -14.13571192  energy(sigma->0) =      -14.14244295
  exchange ACFDT corr.  =        -0.01015614  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7295
    SETDIJ:  cpu time      1.2457: real time      1.2512
    TRIAL :  cpu time     40.0657: real time     40.4113
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.1515: real time     42.5098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2630739E-05  (-0.1550397E-04)
 number of electron      15.0000000 magnetization      -0.0009104
 augmentation part       -0.0026470 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.55673678
  -Hartree energ DENC   =      -697.48252506
  -exchange      EXHF   =        33.33201529
  -V(xc)+E(xc)   XCENC  =       -83.55056787
  PAW double counting   =    103695.49603757  -103594.54697916
  entropy T*S    EENTRO =        -0.01009480
  eigenvalues    EBANDS =       -35.52181109
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14580583 eV

  energy without entropy =      -14.13571103  energy(sigma->0) =      -14.14244090
  exchange ACFDT corr.  =        -0.01015292  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7286
    SETDIJ:  cpu time      1.2426: real time      1.2481
    TRIAL :  cpu time     40.4231: real time     40.7662
    CORREC:  cpu time      0.0011: real time      0.0011
    EDDIAG:  cpu time     40.5386: real time     40.8830
    CHARGE:  cpu time      0.1139: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     83.0426: real time     83.7427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2908957E-05  (-0.3590273E-05)
 number of electron      15.0000000 magnetization      -0.0009124
 augmentation part       -0.0026465 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       399.55673678
  -Hartree energ DENC   =      -697.49061526
  -exchange      EXHF   =        33.33202045
  -V(xc)+E(xc)   XCENC  =       -83.55056320
  PAW double counting   =    103697.50574368  -103596.55667989
  entropy T*S    EENTRO =        -0.01009070
  eigenvalues    EBANDS =       -35.51375110
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14580874 eV

  energy without entropy =      -14.13571804  energy(sigma->0) =      -14.14244517
  exchange ACFDT corr.  =        -0.01015113  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0403


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7896       2 -69.8704       3 -69.6590       4 -69.8705       5 -69.7857
 
 
 
 E-fermi :   3.3869     XC(G=0):  -5.1165     alpha+bet : -8.9779

 Fermi energy:         3.3869129949

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8886      1.00000
      2     -10.0391      1.00000
      3      -8.5972      1.00000
      4      -6.7192      1.00000
      5      -4.3307      1.00000
      6      -1.5578      1.00000
      7       1.5965      1.00000
      8       4.6561     -0.00000
      9       5.4041     -0.00000
     10       7.9283     -0.00000
     11       7.9959     -0.00000
     12      11.8948      0.00000
     13      12.1917      0.00000
     14      16.0700      0.00000
     15      16.1117      0.00000
     16      16.1951      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0548      1.00000
      2      -9.2033      1.00000
      3      -7.7586      1.00000
      4      -5.8692      1.00000
      5      -3.4665      1.00000
      6      -0.7109      1.00000
      7       2.4438      1.00000
      8       5.3718     -0.00000
      9       6.0973     -0.00000
     10       8.4812     -0.00000
     11       8.6325     -0.00000
     12       9.7088      0.00000
     13      10.2205      0.00000
     14      11.3832      0.00000
     15      12.5083      0.00000
     16      12.7765      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0548      1.00000
      2      -9.2033      1.00000
      3      -7.7586      1.00000
      4      -5.8692      1.00000
      5      -3.4665      1.00000
      6      -0.7109      1.00000
      7       2.4438      1.00000
      8       5.3718     -0.00000
      9       6.0973     -0.00000
     10       8.4812     -0.00000
     11       8.6325     -0.00000
     12       9.7088      0.00000
     13      10.2205      0.00000
     14      11.3832      0.00000
     15      12.6056      0.00000
     16      12.8313      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0548      1.00000
      2      -9.2033      1.00000
      3      -7.7586      1.00000
      4      -5.8692      1.00000
      5      -3.4665      1.00000
      6      -0.7109      1.00000
      7       2.4438      1.00000
      8       5.3718     -0.00000
      9       6.0973     -0.00000
     10       8.4812     -0.00000
     11       8.6325     -0.00000
     12       9.7088      0.00000
     13      10.2205      0.00000
     14      11.3832      0.00000
     15      12.5093      0.00000
     16      12.7966      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5506      1.00000
      2      -6.6909      1.00000
      3      -5.2405      1.00000
      4      -3.3235      1.00000
      5      -0.9280      1.00000
      6       1.6231      1.00000
      7       2.5171      1.00000
      8       3.4662      0.19455
      9       4.7802     -0.00000
     10       5.1241     -0.00000
     11       6.5685     -0.00000
     12       7.6829     -0.00000
     13       8.2055     -0.00000
     14       8.7094     -0.00000
     15      10.5244      0.00000
     16      10.8452      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5506      1.00000
      2      -6.6909      1.00000
      3      -5.2405      1.00000
      4      -3.3235      1.00000
      5      -0.9280      1.00000
      6       1.6231      1.00000
      7       2.5171      1.00000
      8       3.4662      0.19456
      9       4.7802     -0.00000
     10       5.1241     -0.00000
     11       6.5685     -0.00000
     12       7.6829     -0.00000
     13       8.2055     -0.00000
     14       8.7094     -0.00000
     15      10.5232      0.00000
     16      10.8382      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5506      1.00000
      2      -6.6909      1.00000
      3      -5.2405      1.00000
      4      -3.3235      1.00000
      5      -0.9280      1.00000
      6       1.6231      1.00000
      7       2.5171      1.00000
      8       3.4662      0.19457
      9       4.7802     -0.00000
     10       5.1241     -0.00000
     11       6.5685     -0.00000
     12       7.6829     -0.00000
     13       8.2055     -0.00000
     14       8.7094     -0.00000
     15      10.5256      0.00000
     16      10.8482      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3710      1.00000
      2      -3.3615      1.00000
      3      -2.5123      1.00000
      4      -2.4882      1.00000
      5      -1.3043      1.00000
      6      -0.9014      1.00000
      7       0.6927      1.00000
      8       1.4276      1.00000
      9       3.3697      0.57148
     10       3.5305      0.03432
     11       5.7188     -0.00000
     12       6.0574     -0.00000
     13       8.3881     -0.00000
     14       8.8784      0.00000
     15      10.3184      0.00000
     16      10.5743      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3710      1.00000
      2      -3.3615      1.00000
      3      -2.5123      1.00000
      4      -2.4882      1.00000
      5      -1.3043      1.00000
      6      -0.9014      1.00000
      7       0.6927      1.00000
      8       1.4276      1.00000
      9       3.3697      0.57149
     10       3.5305      0.03432
     11       5.7188     -0.00000
     12       6.0574     -0.00000
     13       8.3881     -0.00000
     14       8.8784      0.00000
     15      10.3578      0.00000
     16      10.5841      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3710      1.00000
      2      -3.3615      1.00000
      3      -2.5123      1.00000
      4      -2.4882      1.00000
      5      -1.3043      1.00000
      6      -0.9014      1.00000
      7       0.6927      1.00000
      8       1.4276      1.00000
      9       3.3697      0.57149
     10       3.5305      0.03432
     11       5.7188     -0.00000
     12       6.0574     -0.00000
     13       8.3881     -0.00000
     14       8.8784      0.00000
     15      10.2773      0.00000
     16      10.5676      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3854      1.00000
      2      -7.5296      1.00000
      3      -6.0807      1.00000
      4      -4.1691      1.00000
      5      -1.7567      1.00000
      6       0.9576      1.00000
      7       3.9587     -0.00020
      8       6.0308     -0.00000
      9       6.4884     -0.00000
     10       7.1978     -0.00000
     11       7.3303     -0.00000
     12       7.4276     -0.00000
     13       7.5901     -0.00000
     14       8.3655     -0.00000
     15       8.7444     -0.00000
     16      10.0716      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3854      1.00000
      2      -7.5296      1.00000
      3      -6.0807      1.00000
      4      -4.1691      1.00000
      5      -1.7567      1.00000
      6       0.9576      1.00000
      7       3.9587     -0.00020
      8       6.0308     -0.00000
      9       6.4884     -0.00000
     10       7.1978     -0.00000
     11       7.3303     -0.00000
     12       7.4276     -0.00000
     13       7.5901     -0.00000
     14       8.3655     -0.00000
     15       8.7444     -0.00000
     16      10.0720      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3854      1.00000
      2      -7.5296      1.00000
      3      -6.0807      1.00000
      4      -4.1691      1.00000
      5      -1.7567      1.00000
      6       0.9576      1.00000
      7       3.9587     -0.00020
      8       6.0308     -0.00000
      9       6.4884     -0.00000
     10       7.1978     -0.00000
     11       7.3303     -0.00000
     12       7.4276     -0.00000
     13       7.5901     -0.00000
     14       8.3655     -0.00000
     15       8.7444     -0.00000
     16      10.0741      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -4.1718      1.00000
      3      -2.7341      1.00000
      4      -0.8490      1.00000
      5      -0.0371      1.00000
      6       0.6813      1.00000
      7       1.6869      1.00000
      8       2.5639      1.00000
      9       4.1147     -0.00000
     10       4.3304     -0.00000
     11       4.9171     -0.00000
     12       5.7092     -0.00000
     13       6.6111     -0.00000
     14       7.3863     -0.00000
     15       7.5127     -0.00000
     16       8.8797      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -4.1718      1.00000
      3      -2.7341      1.00000
      4      -0.8490      1.00000
      5      -0.0371      1.00000
      6       0.6813      1.00000
      7       1.6869      1.00000
      8       2.5639      1.00000
      9       4.1147     -0.00000
     10       4.3304     -0.00000
     11       4.9171     -0.00000
     12       5.7092     -0.00000
     13       6.6111     -0.00000
     14       7.3863     -0.00000
     15       7.5127     -0.00000
     16       8.8806      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -4.1718      1.00000
      3      -2.7341      1.00000
      4      -0.8490      1.00000
      5      -0.0371      1.00000
      6       0.6813      1.00000
      7       1.6869      1.00000
      8       2.5639      1.00000
      9       4.1147     -0.00000
     10       4.3304     -0.00000
     11       4.9171     -0.00000
     12       5.7092     -0.00000
     13       6.6111     -0.00000
     14       7.3863     -0.00000
     15       7.5127     -0.00000
     16       8.9190      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -4.1718      1.00000
      3      -2.7341      1.00000
      4      -0.8490      1.00000
      5      -0.0371      1.00000
      6       0.6813      1.00000
      7       1.6869      1.00000
      8       2.5639      1.00000
      9       4.1147     -0.00000
     10       4.3304     -0.00000
     11       4.9171     -0.00000
     12       5.7092     -0.00000
     13       6.6111     -0.00000
     14       7.3863     -0.00000
     15       7.5127     -0.00000
     16       8.8593      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -4.1718      1.00000
      3      -2.7341      1.00000
      4      -0.8490      1.00000
      5      -0.0371      1.00000
      6       0.6813      1.00000
      7       1.6869      1.00000
      8       2.5639      1.00000
      9       4.1147     -0.00000
     10       4.3304     -0.00000
     11       4.9171     -0.00000
     12       5.7092     -0.00000
     13       6.6111     -0.00000
     14       7.3863     -0.00000
     15       7.5127     -0.00000
     16       8.9187      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0319      1.00000
      2      -4.1718      1.00000
      3      -2.7341      1.00000
      4      -0.8490      1.00000
      5      -0.0371      1.00000
      6       0.6813      1.00000
      7       1.6869      1.00000
      8       2.5639      1.00000
      9       4.1147     -0.00000
     10       4.3304     -0.00000
     11       4.9171     -0.00000
     12       5.7092     -0.00000
     13       6.6111     -0.00000
     14       7.3863     -0.00000
     15       7.5127     -0.00000
     16       8.9251      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8285      1.00000
      2      -0.8256      1.00000
      3      -0.7981      1.00000
      4      -0.0417      1.00000
      5       0.0041      1.00000
      6       0.0103      1.00000
      7       1.0635      1.00000
      8       1.0929      1.00000
      9       1.7725      1.00000
     10       2.7129      1.00001
     11       4.1360     -0.00000
     12       4.1559     -0.00000
     13       5.9793     -0.00000
     14       5.9876     -0.00000
     15       6.0153     -0.00000
     16       8.0682     -0.00000
 Fermi energy:         3.3869129949

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8888      1.00000
      2     -10.0395      1.00000
      3      -8.5975      1.00000
      4      -6.7196      1.00000
      5      -4.3312      1.00000
      6      -1.5581      1.00000
      7       1.5962      1.00000
      8       4.6559     -0.00000
      9       5.4040     -0.00000
     10       7.9282     -0.00000
     11       7.9957     -0.00000
     12      11.8946      0.00000
     13      12.1916      0.00000
     14      16.0660      0.00000
     15      16.1256      0.00000
     16      16.2603      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0551      1.00000
      2      -9.2037      1.00000
      3      -7.7589      1.00000
      4      -5.8695      1.00000
      5      -3.4671      1.00000
      6      -0.7112      1.00000
      7       2.4435      1.00000
      8       5.3716     -0.00000
      9       6.0972     -0.00000
     10       8.4811     -0.00000
     11       8.6323     -0.00000
     12       9.7086      0.00000
     13      10.2200      0.00000
     14      11.3829      0.00000
     15      12.5101      0.00000
     16      12.8114      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0551      1.00000
      2      -9.2037      1.00000
      3      -7.7589      1.00000
      4      -5.8695      1.00000
      5      -3.4671      1.00000
      6      -0.7112      1.00000
      7       2.4435      1.00000
      8       5.3716     -0.00000
      9       6.0972     -0.00000
     10       8.4811     -0.00000
     11       8.6323     -0.00000
     12       9.7086      0.00000
     13      10.2200      0.00000
     14      11.3829      0.00000
     15      12.5089      0.00000
     16      12.8042      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0551      1.00000
      2      -9.2037      1.00000
      3      -7.7589      1.00000
      4      -5.8695      1.00000
      5      -3.4671      1.00000
      6      -0.7112      1.00000
      7       2.4435      1.00000
      8       5.3716     -0.00000
      9       6.0972     -0.00000
     10       8.4811     -0.00000
     11       8.6323     -0.00000
     12       9.7086      0.00000
     13      10.2200      0.00000
     14      11.3829      0.00000
     15      12.5106      0.00000
     16      12.8104      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5509      1.00000
      2      -6.6914      1.00000
      3      -5.2408      1.00000
      4      -3.3239      1.00000
      5      -0.9288      1.00000
      6       1.6228      1.00000
      7       2.5166      1.00000
      8       3.4654      0.19702
      9       4.7797     -0.00000
     10       5.1238     -0.00000
     11       6.5681     -0.00000
     12       7.6827     -0.00000
     13       8.2054     -0.00000
     14       8.7088     -0.00000
     15      10.5248      0.00000
     16      10.8460      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5509      1.00000
      2      -6.6914      1.00000
      3      -5.2408      1.00000
      4      -3.3239      1.00000
      5      -0.9288      1.00000
      6       1.6228      1.00000
      7       2.5166      1.00000
      8       3.4654      0.19702
      9       4.7797     -0.00000
     10       5.1238     -0.00000
     11       6.5681     -0.00000
     12       7.6827     -0.00000
     13       8.2054     -0.00000
     14       8.7088     -0.00000
     15      10.5235      0.00000
     16      10.8387      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5509      1.00000
      2      -6.6914      1.00000
      3      -5.2408      1.00000
      4      -3.3239      1.00000
      5      -0.9288      1.00000
      6       1.6228      1.00000
      7       2.5166      1.00000
      8       3.4654      0.19701
      9       4.7797     -0.00000
     10       5.1238     -0.00000
     11       6.5681     -0.00000
     12       7.6827     -0.00000
     13       8.2054     -0.00000
     14       8.7088     -0.00000
     15      10.5253      0.00000
     16      10.8465      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3714      1.00000
      2      -3.3618      1.00000
      3      -2.5129      1.00000
      4      -2.4887      1.00000
      5      -1.3048      1.00000
      6      -0.9017      1.00000
      7       0.6925      1.00000
      8       1.4269      1.00000
      9       3.3684      0.57674
     10       3.5300      0.03512
     11       5.7182     -0.00000
     12       6.0571     -0.00000
     13       8.3876     -0.00000
     14       8.8782      0.00000
     15      10.2878      0.00000
     16      10.5691      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3714      1.00000
      2      -3.3618      1.00000
      3      -2.5129      1.00000
      4      -2.4887      1.00000
      5      -1.3048      1.00000
      6      -0.9017      1.00000
      7       0.6925      1.00000
      8       1.4269      1.00000
      9       3.3684      0.57674
     10       3.5300      0.03512
     11       5.7182     -0.00000
     12       6.0571     -0.00000
     13       8.3876     -0.00000
     14       8.8782      0.00000
     15      10.2772      0.00000
     16      10.5680      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3714      1.00000
      2      -3.3618      1.00000
      3      -2.5129      1.00000
      4      -2.4887      1.00000
      5      -1.3048      1.00000
      6      -0.9017      1.00000
      7       0.6925      1.00000
      8       1.4269      1.00000
      9       3.3684      0.57672
     10       3.5300      0.03512
     11       5.7183     -0.00000
     12       6.0571     -0.00000
     13       8.3876     -0.00000
     14       8.8782      0.00000
     15      10.2770      0.00000
     16      10.5676      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3857      1.00000
      2      -7.5300      1.00000
      3      -6.0810      1.00000
      4      -4.1695      1.00000
      5      -1.7574      1.00000
      6       0.9573      1.00000
      7       3.9584     -0.00020
      8       6.0304     -0.00000
      9       6.4880     -0.00000
     10       7.1974     -0.00000
     11       7.3301     -0.00000
     12       7.4272     -0.00000
     13       7.5900     -0.00000
     14       8.3652     -0.00000
     15       8.7442     -0.00000
     16      10.0697      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3857      1.00000
      2      -7.5300      1.00000
      3      -6.0810      1.00000
      4      -4.1695      1.00000
      5      -1.7574      1.00000
      6       0.9573      1.00000
      7       3.9584     -0.00020
      8       6.0304     -0.00000
      9       6.4881     -0.00000
     10       7.1974     -0.00000
     11       7.3301     -0.00000
     12       7.4272     -0.00000
     13       7.5900     -0.00000
     14       8.3652     -0.00000
     15       8.7441     -0.00000
     16      10.0706      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3857      1.00000
      2      -7.5300      1.00000
      3      -6.0810      1.00000
      4      -4.1695      1.00000
      5      -1.7574      1.00000
      6       0.9573      1.00000
      7       3.9584     -0.00020
      8       6.0304     -0.00000
      9       6.4881     -0.00000
     10       7.1974     -0.00000
     11       7.3301     -0.00000
     12       7.4272     -0.00000
     13       7.5900     -0.00000
     14       8.3652     -0.00000
     15       8.7442     -0.00000
     16      10.0692      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0323      1.00000
      2      -4.1723      1.00000
      3      -2.7344      1.00000
      4      -0.8494      1.00000
      5      -0.0374      1.00000
      6       0.6807      1.00000
      7       1.6863      1.00000
      8       2.5634      1.00000
      9       4.1142     -0.00000
     10       4.3301     -0.00000
     11       4.9168     -0.00000
     12       5.7087     -0.00000
     13       6.6106     -0.00000
     14       7.3859     -0.00000
     15       7.5124     -0.00000
     16       8.8704      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0323      1.00000
      2      -4.1723      1.00000
      3      -2.7344      1.00000
      4      -0.8494      1.00000
      5      -0.0374      1.00000
      6       0.6807      1.00000
      7       1.6863      1.00000
      8       2.5634      1.00000
      9       4.1142     -0.00000
     10       4.3301     -0.00000
     11       4.9168     -0.00000
     12       5.7087     -0.00000
     13       6.6106     -0.00000
     14       7.3859     -0.00000
     15       7.5124     -0.00000
     16       8.8489      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0323      1.00000
      2      -4.1723      1.00000
      3      -2.7344      1.00000
      4      -0.8494      1.00000
      5      -0.0374      1.00000
      6       0.6807      1.00000
      7       1.6863      1.00000
      8       2.5634      1.00000
      9       4.1142     -0.00000
     10       4.3301     -0.00000
     11       4.9168     -0.00000
     12       5.7087     -0.00000
     13       6.6106     -0.00000
     14       7.3859     -0.00000
     15       7.5124     -0.00000
     16       8.8748      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0323      1.00000
      2      -4.1723      1.00000
      3      -2.7344      1.00000
      4      -0.8494      1.00000
      5      -0.0374      1.00000
      6       0.6807      1.00000
      7       1.6863      1.00000
      8       2.5634      1.00000
      9       4.1142     -0.00000
     10       4.3301     -0.00000
     11       4.9168     -0.00000
     12       5.7087     -0.00000
     13       6.6106     -0.00000
     14       7.3859     -0.00000
     15       7.5124     -0.00000
     16       8.9051      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0323      1.00000
      2      -4.1723      1.00000
      3      -2.7344      1.00000
      4      -0.8494      1.00000
      5      -0.0374      1.00000
      6       0.6807      1.00000
      7       1.6863      1.00000
      8       2.5634      1.00000
      9       4.1142     -0.00000
     10       4.3301     -0.00000
     11       4.9168     -0.00000
     12       5.7087     -0.00000
     13       6.6106     -0.00000
     14       7.3859     -0.00000
     15       7.5124     -0.00000
     16       8.8581      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0323      1.00000
      2      -4.1723      1.00000
      3      -2.7344      1.00000
      4      -0.8494      1.00000
      5      -0.0374      1.00000
      6       0.6807      1.00000
      7       1.6863      1.00000
      8       2.5634      1.00000
      9       4.1142     -0.00000
     10       4.3301     -0.00000
     11       4.9168     -0.00000
     12       5.7087     -0.00000
     13       6.6106     -0.00000
     14       7.3859     -0.00000
     15       7.5124     -0.00000
     16       8.8989      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8289      1.00000
      2      -0.8260      1.00000
      3      -0.7983      1.00000
      4      -0.0421      1.00000
      5       0.0035      1.00000
      6       0.0098      1.00000
      7       1.0632      1.00000
      8       1.0925      1.00000
      9       1.7724      1.00000
     10       2.7128      1.00001
     11       4.1356     -0.00000
     12       4.1554     -0.00000
     13       5.9785     -0.00000
     14       5.9868     -0.00000
     15       6.0150     -0.00000
     16       8.0664     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.764  23.489   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.764  23.489   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.007  -0.011  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.204 -62.592   0.000  -0.105   0.000  -0.000  -0.020  -0.000
-62.592  33.427  -0.000   0.047  -0.000   0.000   0.012   0.000
  0.000  -0.000   2.092   0.000   0.000  -0.325  -0.000   0.000
 -0.105   0.047   0.000   1.665  -0.000  -0.000  -0.256   0.000
  0.000  -0.000   0.000  -0.000   2.092  -0.000   0.000  -0.325
 -0.000   0.000  -0.325  -0.000  -0.000   0.050   0.000  -0.000
 -0.020   0.012  -0.000  -0.256   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.325  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.008   0.004   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.004  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.4857: real time     33.7333
    FORNL :  cpu time      0.3834: real time      0.3882
    FORCOR:  cpu time      1.9635: real time      1.9748
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.609E-05 -.597E-05 0.182E+03   0.436E-13 0.276E-13 -.181E+03   -.505E-05 0.593E-05 -.123E+01
   -.217E-05 0.224E-05 0.899E+02   -.354E-14 0.207E-14 -.907E+02   0.340E-05 -.198E-05 0.733E+00
   0.257E-05 -.159E-05 -.616E+00   -.132E-12 -.792E-13 0.562E+00   -.372E-05 0.193E-05 0.117E+00
   0.539E-05 0.492E-05 -.896E+02   0.127E-12 0.816E-13 0.905E+02   -.550E-05 -.564E-05 -.867E+00
   0.326E-04 -.158E-04 -.182E+03   -.449E-13 -.290E-13 0.181E+03   -.366E-04 0.172E-04 0.122E+01
 -----------------------------------------------------------------------------------------------
   0.471E-04 -.167E-04 0.265E-01   -.971E-14 0.313E-14 0.568E-13   -.475E-04 0.174E-04 -.216E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000001     -0.041299
      0.00000      0.00000      2.33311         0.000002      0.000000     -0.090947
      1.42873      0.82488      4.66621        -0.000001     -0.000000      0.058420
      2.85746      1.64976      7.02536         0.000000     -0.000001      0.022876
      0.00000      0.00000      9.35831        -0.000002      0.000001      0.050951
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000001      0.004267


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14580874 eV

  energy  without entropy=      -14.13571804  energy(sigma->0) =      -14.14244517
 
 d Force = 0.1642874E-03[ 0.156E-03, 0.172E-03]  d Energy = 0.1637445E-03 0.543E-06
 d Force = 0.5679481E+00[ 0.568E+00, 0.568E+00]  d Ewald  = 0.5679481E+00-0.175E-08


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


    POTLOK:  cpu time      1.9639: real time      1.9756


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.150E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.0488
 eigenvalue spectrum of G is 10.0488


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


    WAVPRE:  cpu time      1.2235: real time      1.2858
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0229
    POTLOK:  cpu time      1.9615: real time      1.9736
    EDDIAG:  cpu time     40.7543: real time     41.1018
    CHARGE:  cpu time      0.1145: real time      0.1156
 writing wavefunctions
     LOOP+:  cpu time    546.2411: real time    551.0251


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


    POTLOK:  cpu time      0.7251: real time      0.7310
    SETDIJ:  cpu time      1.2329: real time      1.2390
    TRIAL :  cpu time     40.2019: real time     40.5493
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.2786: real time     42.6399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1276692E-01  (-0.1317812E-01)
 number of electron      15.0000000 magnetization      -0.0008774
 augmentation part       -0.0030699 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -693.59070537
  -exchange      EXHF   =        33.31625847
  -V(xc)+E(xc)   XCENC  =       -83.55631571
  PAW double counting   =    103395.08832578  -103294.13787216
  entropy T*S    EENTRO =        -0.00917384
  eigenvalues    EBANDS =       -33.88275518
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13303891 eV

  energy without entropy =      -14.12386507  energy(sigma->0) =      -14.12998096
  exchange ACFDT corr.  =        -0.00951352  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7306
    SETDIJ:  cpu time      1.2343: real time      1.2402
    TRIAL :  cpu time     40.7279: real time     41.0749
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1142: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time     42.8023: real time     43.1626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5059910E-02  (-0.7989286E-02)
 number of electron      15.0000000 magnetization      -0.0008604
 augmentation part       -0.0030520 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -692.28642351
  -exchange      EXHF   =        33.31005019
  -V(xc)+E(xc)   XCENC  =       -83.55865675
  PAW double counting   =    103371.46679907  -103270.51623093
  entropy T*S    EENTRO =        -0.00897261
  eigenvalues    EBANDS =       -35.18384555
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13809882 eV

  energy without entropy =      -14.12912621  energy(sigma->0) =      -14.13510795
  exchange ACFDT corr.  =        -0.00933924  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7219: real time      0.7278
    SETDIJ:  cpu time      1.2356: real time      1.2410
    TRIAL :  cpu time     40.5151: real time     40.8609
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1131: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time     42.5875: real time     42.9462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4983105E-02  (-0.2808823E-02)
 number of electron      15.0000000 magnetization      -0.0008503
 augmentation part       -0.0030391 magnetization       0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -691.54874984
  -exchange      EXHF   =        33.30510504
  -V(xc)+E(xc)   XCENC  =       -83.56054149
  PAW double counting   =    103372.15409340  -103271.20348356
  entropy T*S    EENTRO =        -0.00893146
  eigenvalues    EBANDS =       -35.91991537
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14308192 eV

  energy without entropy =      -14.13415047  energy(sigma->0) =      -14.14010477
  exchange ACFDT corr.  =        -0.00916851  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7299
    SETDIJ:  cpu time      1.2440: real time      1.2496
    TRIAL :  cpu time     40.1594: real time     40.5026
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     42.2441: real time     42.5997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1671245E-02  (-0.2715155E-02)
 number of electron      15.0000000 magnetization      -0.0008456
 augmentation part       -0.0030370 magnetization       0.0000067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -691.78525053
  -exchange      EXHF   =        33.30385569
  -V(xc)+E(xc)   XCENC  =       -83.56100166
  PAW double counting   =    103388.99140258  -103288.04093662
  entropy T*S    EENTRO =        -0.00897361
  eigenvalues    EBANDS =       -35.68327367
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14475317 eV

  energy without entropy =      -14.13577956  energy(sigma->0) =      -14.14176196
  exchange ACFDT corr.  =        -0.00914459  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7244: real time      0.7302
    SETDIJ:  cpu time      1.2438: real time      1.2493
    TRIAL :  cpu time     40.1883: real time     40.5305
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.2732: real time     42.6279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1251572E-02  (-0.7958604E-03)
 number of electron      15.0000000 magnetization      -0.0008398
 augmentation part       -0.0030386 magnetization       0.0000061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -692.20382175
  -exchange      EXHF   =        33.30458318
  -V(xc)+E(xc)   XCENC  =       -83.56073554
  PAW double counting   =    103410.97251207  -103310.02222613
  entropy T*S    EENTRO =        -0.00894964
  eigenvalues    EBANDS =       -35.26672545
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14600474 eV

  energy without entropy =      -14.13705510  energy(sigma->0) =      -14.14302153
  exchange ACFDT corr.  =        -0.00918635  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7288
    SETDIJ:  cpu time      1.2453: real time      1.2509
    TRIAL :  cpu time     40.4778: real time     40.8240
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.5626: real time     42.9216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5846640E-03  (-0.4955194E-03)
 number of electron      15.0000000 magnetization      -0.0008330
 augmentation part       -0.0030357 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -692.25270400
  -exchange      EXHF   =        33.30534562
  -V(xc)+E(xc)   XCENC  =       -83.56053336
  PAW double counting   =    103445.48407271  -103344.53396969
  entropy T*S    EENTRO =        -0.00889335
  eigenvalues    EBANDS =       -35.21923354
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14658940 eV

  energy without entropy =      -14.13769605  energy(sigma->0) =      -14.14362495
  exchange ACFDT corr.  =        -0.00916804  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7288
    SETDIJ:  cpu time      1.2439: real time      1.2493
    TRIAL :  cpu time     40.4598: real time     40.8046
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.5431: real time     42.9002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2078157E-03  (-0.3344963E-03)
 number of electron      15.0000000 magnetization      -0.0008266
 augmentation part       -0.0030262 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -692.09635383
  -exchange      EXHF   =        33.30571277
  -V(xc)+E(xc)   XCENC  =       -83.56048426
  PAW double counting   =    103487.16612517  -103386.21612898
  entropy T*S    EENTRO =        -0.00886252
  eigenvalues    EBANDS =       -35.37615724
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14679722 eV

  energy without entropy =      -14.13793470  energy(sigma->0) =      -14.14384305
  exchange ACFDT corr.  =        -0.00912006  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7292
    SETDIJ:  cpu time      1.2450: real time      1.2505
    TRIAL :  cpu time     40.7409: real time     41.0873
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.8253: real time     43.1843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1935922E-03  (-0.1206387E-03)
 number of electron      15.0000000 magnetization      -0.0008197
 augmentation part       -0.0030127 magnetization       0.0000035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -692.04565534
  -exchange      EXHF   =        33.30603695
  -V(xc)+E(xc)   XCENC  =       -83.56040490
  PAW double counting   =    103529.51622347  -103428.56629063
  entropy T*S    EENTRO =        -0.00883970
  eigenvalues    EBANDS =       -35.42742034
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14699081 eV

  energy without entropy =      -14.13815112  energy(sigma->0) =      -14.14404425
  exchange ACFDT corr.  =        -0.00909439  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7303
    SETDIJ:  cpu time      1.2446: real time      1.2500
    TRIAL :  cpu time     40.0327: real time     40.3760
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.1179: real time     42.4736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9406732E-04  (-0.1206642E-03)
 number of electron      15.0000000 magnetization      -0.0008122
 augmentation part       -0.0029979 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -692.12259735
  -exchange      EXHF   =        33.30636976
  -V(xc)+E(xc)   XCENC  =       -83.56030224
  PAW double counting   =    103571.82470583  -103470.87479041
  entropy T*S    EENTRO =        -0.00880956
  eigenvalues    EBANDS =       -35.35101326
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14708488 eV

  energy without entropy =      -14.13827532  energy(sigma->0) =      -14.14414836
  exchange ACFDT corr.  =        -0.00907902  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7288
    SETDIJ:  cpu time      1.2442: real time      1.2498
    TRIAL :  cpu time     40.6654: real time     41.0102
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.7495: real time     43.1069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6420897E-04  (-0.5472057E-04)
 number of electron      15.0000000 magnetization      -0.0008047
 augmentation part       -0.0029838 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -692.18470210
  -exchange      EXHF   =        33.30648217
  -V(xc)+E(xc)   XCENC  =       -83.56028244
  PAW double counting   =    103611.05040554  -103510.10048031
  entropy T*S    EENTRO =        -0.00877725
  eigenvalues    EBANDS =       -35.28914489
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14714909 eV

  energy without entropy =      -14.13837184  energy(sigma->0) =      -14.14422334
  exchange ACFDT corr.  =        -0.00905813  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7296
    SETDIJ:  cpu time      1.2452: real time      1.2505
    TRIAL :  cpu time     40.3791: real time     40.7233
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.4648: real time     42.8213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4127724E-04  (-0.2646754E-04)
 number of electron      15.0000000 magnetization      -0.0007975
 augmentation part       -0.0029716 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -692.16676833
  -exchange      EXHF   =        33.30635415
  -V(xc)+E(xc)   XCENC  =       -83.56035090
  PAW double counting   =    103644.32322625  -103543.37327984
  entropy T*S    EENTRO =        -0.00874457
  eigenvalues    EBANDS =       -35.30697695
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14719037 eV

  energy without entropy =      -14.13844580  energy(sigma->0) =      -14.14427551
  exchange ACFDT corr.  =        -0.00903307  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7290
    SETDIJ:  cpu time      1.2434: real time      1.2491
    TRIAL :  cpu time     40.2444: real time     40.5869
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.3276: real time     42.6826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1661268E-04  (-0.1871571E-04)
 number of electron      15.0000000 magnetization      -0.0007906
 augmentation part       -0.0029614 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -692.11838974
  -exchange      EXHF   =        33.30619974
  -V(xc)+E(xc)   XCENC  =       -83.56043218
  PAW double counting   =    103672.87985869  -103571.92990780
  entropy T*S    EENTRO =        -0.00871685
  eigenvalues    EBANDS =       -35.35517362
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14720698 eV

  energy without entropy =      -14.13849012  energy(sigma->0) =      -14.14430136
  exchange ACFDT corr.  =        -0.00900670  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7285
    SETDIJ:  cpu time      1.2449: real time      1.2504
    TRIAL :  cpu time     40.4355: real time     40.7805
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.5194: real time     42.8770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108107E-04  (-0.6465738E-05)
 number of electron      15.0000000 magnetization      -0.0007842
 augmentation part       -0.0029528 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -692.10165390
  -exchange      EXHF   =        33.30618407
  -V(xc)+E(xc)   XCENC  =       -83.56046168
  PAW double counting   =    103698.04351713  -103597.09357696
  entropy T*S    EENTRO =        -0.00869798
  eigenvalues    EBANDS =       -35.37189237
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14721806 eV

  energy without entropy =      -14.13852008  energy(sigma->0) =      -14.14431873
  exchange ACFDT corr.  =        -0.00898496  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7222: real time      0.7280
    SETDIJ:  cpu time      1.2443: real time      1.2497
    TRIAL :  cpu time     40.6370: real time     40.9833
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     39.9531: real time     40.2883
    CHARGE:  cpu time      0.1141: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     82.6726: real time     83.3667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5076086E-05  (-0.4525720E-05)
 number of electron      15.0000000 magnetization      -0.0007780
 augmentation part       -0.0029457 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       394.05799825
  -Hartree energ DENC   =      -692.11902600
  -exchange      EXHF   =        33.30637371
  -V(xc)+E(xc)   XCENC  =       -83.56044585
  PAW double counting   =    103719.69575645  -103618.74584096
  entropy T*S    EENTRO =        -0.00868150
  eigenvalues    EBANDS =       -35.35462999
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14722314 eV

  energy without entropy =      -14.13854164  energy(sigma->0) =      -14.14432930
  exchange ACFDT corr.  =        -0.00897071  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9795


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7650       2 -69.8564       3 -69.6447       4 -69.8888       5 -69.8020
 
 
 
 E-fermi :   3.3891     XC(G=0):  -5.1198     alpha+bet : -8.9779

 Fermi energy:         3.3891069791

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8629      1.00000
      2     -10.0250      1.00000
      3      -8.5842      1.00000
      4      -6.7144      1.00000
      5      -4.3437      1.00000
      6      -1.5573      1.00000
      7       1.5776      1.00000
      8       4.6392     -0.00000
      9       5.3971     -0.00000
     10       7.9231     -0.00000
     11       7.9854     -0.00000
     12      11.8914      0.00000
     13      12.1823      0.00000
     14      16.0922      0.00000
     15      16.1173      0.00000
     16      16.1643      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0291      1.00000
      2      -9.1890      1.00000
      3      -7.7456      1.00000
      4      -5.8644      1.00000
      5      -3.4802      1.00000
      6      -0.7105      1.00000
      7       2.4253      1.00000
      8       5.3559     -0.00000
      9       6.0904     -0.00000
     10       8.4801     -0.00000
     11       8.6250     -0.00000
     12       9.7274      0.00000
     13      10.2381      0.00000
     14      11.3957      0.00000
     15      12.5028      0.00000
     16      12.7759      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0291      1.00000
      2      -9.1890      1.00000
      3      -7.7456      1.00000
      4      -5.8644      1.00000
      5      -3.4802      1.00000
      6      -0.7105      1.00000
      7       2.4253      1.00000
      8       5.3559     -0.00000
      9       6.0904     -0.00000
     10       8.4801     -0.00000
     11       8.6250     -0.00000
     12       9.7274      0.00000
     13      10.2381      0.00000
     14      11.3957      0.00000
     15      12.5572      0.00000
     16      12.8099      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0291      1.00000
      2      -9.1890      1.00000
      3      -7.7456      1.00000
      4      -5.8644      1.00000
      5      -3.4802      1.00000
      6      -0.7105      1.00000
      7       2.4253      1.00000
      8       5.3559     -0.00000
      9       6.0904     -0.00000
     10       8.4801     -0.00000
     11       8.6250     -0.00000
     12       9.7274      0.00000
     13      10.2381      0.00000
     14      11.3957      0.00000
     15      12.5036      0.00000
     16      12.7925      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5243      1.00000
      2      -6.6758      1.00000
      3      -5.2274      1.00000
      4      -3.3189      1.00000
      5      -0.9432      1.00000
      6       1.6273      1.00000
      7       2.5406      1.00000
      8       3.4864      0.13690
      9       4.7915     -0.00000
     10       5.1089     -0.00000
     11       6.5740     -0.00000
     12       7.6670     -0.00000
     13       8.1985     -0.00000
     14       8.6961     -0.00000
     15      10.5194      0.00000
     16      10.8368      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5243      1.00000
      2      -6.6758      1.00000
      3      -5.2274      1.00000
      4      -3.3189      1.00000
      5      -0.9432      1.00000
      6       1.6273      1.00000
      7       2.5406      1.00000
      8       3.4864      0.13695
      9       4.7915     -0.00000
     10       5.1089     -0.00000
     11       6.5739     -0.00000
     12       7.6670     -0.00000
     13       8.1985     -0.00000
     14       8.6961     -0.00000
     15      10.5184      0.00000
     16      10.8284      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5243      1.00000
      2      -6.6758      1.00000
      3      -5.2274      1.00000
      4      -3.3189      1.00000
      5      -0.9432      1.00000
      6       1.6273      1.00000
      7       2.5406      1.00000
      8       3.4864      0.13695
      9       4.7915     -0.00000
     10       5.1089     -0.00000
     11       6.5739     -0.00000
     12       7.6670     -0.00000
     13       8.1985     -0.00000
     14       8.6961     -0.00000
     15      10.5205      0.00000
     16      10.8366      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3430      1.00000
      2      -3.3336      1.00000
      3      -2.4956      1.00000
      4      -2.4683      1.00000
      5      -1.2900      1.00000
      6      -0.8877      1.00000
      7       0.6987      1.00000
      8       1.4292      1.00000
      9       3.3493      0.65679
     10       3.5142      0.06518
     11       5.7174     -0.00000
     12       6.0547     -0.00000
     13       8.3665     -0.00000
     14       8.8653      0.00000
     15      10.3073      0.00000
     16      10.5686      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3430      1.00000
      2      -3.3336      1.00000
      3      -2.4957      1.00000
      4      -2.4683      1.00000
      5      -1.2900      1.00000
      6      -0.8877      1.00000
      7       0.6987      1.00000
      8       1.4292      1.00000
      9       3.3492      0.65692
     10       3.5142      0.06518
     11       5.7174     -0.00000
     12       6.0547     -0.00000
     13       8.3665     -0.00000
     14       8.8653      0.00000
     15      10.3314      0.00000
     16      10.5703      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3430      1.00000
      2      -3.3336      1.00000
      3      -2.4957      1.00000
      4      -2.4683      1.00000
      5      -1.2900      1.00000
      6      -0.8877      1.00000
      7       0.6987      1.00000
      8       1.4291      1.00000
      9       3.3492      0.65694
     10       3.5142      0.06516
     11       5.7174     -0.00000
     12       6.0547     -0.00000
     13       8.3665     -0.00000
     14       8.8653      0.00000
     15      10.3022      0.00000
     16      10.5661      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3594      1.00000
      2      -7.5148      1.00000
      3      -6.0676      1.00000
      4      -4.1644      1.00000
      5      -1.7713      1.00000
      6       0.9578      1.00000
      7       3.9448     -0.00030
      8       6.0447     -0.00000
      9       6.5089     -0.00000
     10       7.2161     -0.00000
     11       7.3311     -0.00000
     12       7.4409     -0.00000
     13       7.5854     -0.00000
     14       8.3783     -0.00000
     15       8.7569     -0.00000
     16      10.0707      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3594      1.00000
      2      -7.5148      1.00000
      3      -6.0676      1.00000
      4      -4.1644      1.00000
      5      -1.7713      1.00000
      6       0.9578      1.00000
      7       3.9448     -0.00030
      8       6.0447     -0.00000
      9       6.5089     -0.00000
     10       7.2161     -0.00000
     11       7.3311     -0.00000
     12       7.4409     -0.00000
     13       7.5854     -0.00000
     14       8.3784     -0.00000
     15       8.7569     -0.00000
     16      10.0701      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3594      1.00000
      2      -7.5148      1.00000
      3      -6.0676      1.00000
      4      -4.1644      1.00000
      5      -1.7713      1.00000
      6       0.9578      1.00000
      7       3.9448     -0.00030
      8       6.0447     -0.00000
      9       6.5089     -0.00000
     10       7.2161     -0.00000
     11       7.3311     -0.00000
     12       7.4409     -0.00000
     13       7.5854     -0.00000
     14       8.3784     -0.00000
     15       8.7569     -0.00000
     16      10.0705      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -4.1558      1.00000
      3      -2.7205      1.00000
      4      -0.8431      1.00000
      5      -0.0097      1.00000
      6       0.6940      1.00000
      7       1.6834      1.00000
      8       2.5717      1.00000
      9       4.1196     -0.00000
     10       4.3350     -0.00000
     11       4.9375     -0.00000
     12       5.7189     -0.00000
     13       6.6068     -0.00000
     14       7.3875     -0.00000
     15       7.4962     -0.00000
     16       8.8785      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -4.1558      1.00000
      3      -2.7205      1.00000
      4      -0.8431      1.00000
      5      -0.0097      1.00000
      6       0.6940      1.00000
      7       1.6834      1.00000
      8       2.5717      1.00000
      9       4.1196     -0.00000
     10       4.3350     -0.00000
     11       4.9375     -0.00000
     12       5.7189     -0.00000
     13       6.6068     -0.00000
     14       7.3875     -0.00000
     15       7.4962     -0.00000
     16       8.8789      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -4.1558      1.00000
      3      -2.7205      1.00000
      4      -0.8431      1.00000
      5      -0.0097      1.00000
      6       0.6940      1.00000
      7       1.6834      1.00000
      8       2.5717      1.00000
      9       4.1196     -0.00000
     10       4.3350     -0.00000
     11       4.9375     -0.00000
     12       5.7189     -0.00000
     13       6.6068     -0.00000
     14       7.3875     -0.00000
     15       7.4962     -0.00000
     16       8.9202      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -4.1558      1.00000
      3      -2.7205      1.00000
      4      -0.8431      1.00000
      5      -0.0097      1.00000
      6       0.6940      1.00000
      7       1.6834      1.00000
      8       2.5717      1.00000
      9       4.1196     -0.00000
     10       4.3350     -0.00000
     11       4.9375     -0.00000
     12       5.7189     -0.00000
     13       6.6068     -0.00000
     14       7.3875     -0.00000
     15       7.4962     -0.00000
     16       8.8549      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -4.1558      1.00000
      3      -2.7205      1.00000
      4      -0.8431      1.00000
      5      -0.0097      1.00000
      6       0.6940      1.00000
      7       1.6834      1.00000
      8       2.5717      1.00000
      9       4.1196     -0.00000
     10       4.3350     -0.00000
     11       4.9375     -0.00000
     12       5.7189     -0.00000
     13       6.6068     -0.00000
     14       7.3875     -0.00000
     15       7.4962     -0.00000
     16       8.9204      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0051      1.00000
      2      -4.1558      1.00000
      3      -2.7205      1.00000
      4      -0.8431      1.00000
      5      -0.0097      1.00000
      6       0.6940      1.00000
      7       1.6834      1.00000
      8       2.5717      1.00000
      9       4.1196     -0.00000
     10       4.3350     -0.00000
     11       4.9375     -0.00000
     12       5.7189     -0.00000
     13       6.6068     -0.00000
     14       7.3875     -0.00000
     15       7.4962     -0.00000
     16       8.9271      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8020      1.00000
      2      -0.7980      1.00000
      3      -0.7721      1.00000
      4      -0.0227      1.00000
      5       0.0191      1.00000
      6       0.0260      1.00000
      7       1.0754      1.00000
      8       1.1123      1.00000
      9       1.7840      1.00000
     10       2.7199      1.00001
     11       4.1425     -0.00000
     12       4.1550     -0.00000
     13       5.9589     -0.00000
     14       5.9806     -0.00000
     15       5.9998     -0.00000
     16       8.0663     -0.00000
 Fermi energy:         3.3891069791

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2     -10.0253      1.00000
      3      -8.5845      1.00000
      4      -6.7147      1.00000
      5      -4.3443      1.00000
      6      -1.5576      1.00000
      7       1.5774      1.00000
      8       4.6391     -0.00000
      9       5.3970     -0.00000
     10       7.9230     -0.00000
     11       7.9852     -0.00000
     12      11.8913      0.00000
     13      12.1822      0.00000
     14      16.0905      0.00000
     15      16.1231      0.00000
     16      16.1967      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0293      1.00000
      2      -9.1893      1.00000
      3      -7.7459      1.00000
      4      -5.8647      1.00000
      5      -3.4807      1.00000
      6      -0.7108      1.00000
      7       2.4251      1.00000
      8       5.3557     -0.00000
      9       6.0904     -0.00000
     10       8.4800     -0.00000
     11       8.6248     -0.00000
     12       9.7272      0.00000
     13      10.2378      0.00000
     14      11.3955      0.00000
     15      12.5046      0.00000
     16      12.8037      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0293      1.00000
      2      -9.1893      1.00000
      3      -7.7459      1.00000
      4      -5.8647      1.00000
      5      -3.4807      1.00000
      6      -0.7108      1.00000
      7       2.4251      1.00000
      8       5.3557     -0.00000
      9       6.0904     -0.00000
     10       8.4800     -0.00000
     11       8.6248     -0.00000
     12       9.7272      0.00000
     13      10.2378      0.00000
     14      11.3955      0.00000
     15      12.5032      0.00000
     16      12.7978      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0293      1.00000
      2      -9.1893      1.00000
      3      -7.7459      1.00000
      4      -5.8647      1.00000
      5      -3.4807      1.00000
      6      -0.7108      1.00000
      7       2.4251      1.00000
      8       5.3557     -0.00000
      9       6.0904     -0.00000
     10       8.4800     -0.00000
     11       8.6248     -0.00000
     12       9.7272      0.00000
     13      10.2378      0.00000
     14      11.3955      0.00000
     15      12.5047      0.00000
     16      12.8008      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5245      1.00000
      2      -6.6762      1.00000
      3      -5.2277      1.00000
      4      -3.3193      1.00000
      5      -0.9439      1.00000
      6       1.6270      1.00000
      7       2.5402      1.00000
      8       3.4858      0.13872
      9       4.7911     -0.00000
     10       5.1087     -0.00000
     11       6.5736     -0.00000
     12       7.6668     -0.00000
     13       8.1984     -0.00000
     14       8.6955     -0.00000
     15      10.5196      0.00000
     16      10.8351      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5245      1.00000
      2      -6.6762      1.00000
      3      -5.2277      1.00000
      4      -3.3193      1.00000
      5      -0.9439      1.00000
      6       1.6270      1.00000
      7       2.5402      1.00000
      8       3.4858      0.13869
      9       4.7911     -0.00000
     10       5.1087     -0.00000
     11       6.5736     -0.00000
     12       7.6668     -0.00000
     13       8.1984     -0.00000
     14       8.6955     -0.00000
     15      10.5188      0.00000
     16      10.8289      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5245      1.00000
      2      -6.6762      1.00000
      3      -5.2277      1.00000
      4      -3.3193      1.00000
      5      -0.9439      1.00000
      6       1.6270      1.00000
      7       2.5402      1.00000
      8       3.4858      0.13866
      9       4.7911     -0.00000
     10       5.1087     -0.00000
     11       6.5736     -0.00000
     12       7.6668     -0.00000
     13       8.1984     -0.00000
     14       8.6955     -0.00000
     15      10.5202      0.00000
     16      10.8356      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3434      1.00000
      2      -3.3338      1.00000
      3      -2.4962      1.00000
      4      -2.4688      1.00000
      5      -1.2904      1.00000
      6      -0.8879      1.00000
      7       0.6985      1.00000
      8       1.4285      1.00000
      9       3.3481      0.66179
     10       3.5137      0.06616
     11       5.7169     -0.00000
     12       6.0544     -0.00000
     13       8.3661     -0.00000
     14       8.8651      0.00000
     15      10.3035      0.00000
     16      10.5664      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3434      1.00000
      2      -3.3338      1.00000
      3      -2.4962      1.00000
      4      -2.4688      1.00000
      5      -1.2904      1.00000
      6      -0.8879      1.00000
      7       0.6985      1.00000
      8       1.4285      1.00000
      9       3.3481      0.66170
     10       3.5137      0.06618
     11       5.7169     -0.00000
     12       6.0544     -0.00000
     13       8.3661     -0.00000
     14       8.8651      0.00000
     15      10.3020      0.00000
     16      10.5663      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3434      1.00000
      2      -3.3338      1.00000
      3      -2.4962      1.00000
      4      -2.4688      1.00000
      5      -1.2904      1.00000
      6      -0.8879      1.00000
      7       0.6985      1.00000
      8       1.4285      1.00000
      9       3.3481      0.66162
     10       3.5137      0.06621
     11       5.7169     -0.00000
     12       6.0544     -0.00000
     13       8.3661     -0.00000
     14       8.8651      0.00000
     15      10.3020      0.00000
     16      10.5661      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3596      1.00000
      2      -7.5152      1.00000
      3      -6.0679      1.00000
      4      -4.1647      1.00000
      5      -1.7719      1.00000
      6       0.9575      1.00000
      7       3.9445     -0.00030
      8       6.0444     -0.00000
      9       6.5086     -0.00000
     10       7.2157     -0.00000
     11       7.3309     -0.00000
     12       7.4405     -0.00000
     13       7.5853     -0.00000
     14       8.3781     -0.00000
     15       8.7567     -0.00000
     16      10.0615      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3596      1.00000
      2      -7.5152      1.00000
      3      -6.0679      1.00000
      4      -4.1647      1.00000
      5      -1.7719      1.00000
      6       0.9575      1.00000
      7       3.9445     -0.00030
      8       6.0444     -0.00000
      9       6.5086     -0.00000
     10       7.2157     -0.00000
     11       7.3309     -0.00000
     12       7.4405     -0.00000
     13       7.5854     -0.00000
     14       8.3781     -0.00000
     15       8.7567     -0.00000
     16      10.0624      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3596      1.00000
      2      -7.5152      1.00000
      3      -6.0679      1.00000
      4      -4.1647      1.00000
      5      -1.7719      1.00000
      6       0.9575      1.00000
      7       3.9445     -0.00030
      8       6.0444     -0.00000
      9       6.5086     -0.00000
     10       7.2157     -0.00000
     11       7.3309     -0.00000
     12       7.4405     -0.00000
     13       7.5854     -0.00000
     14       8.3781     -0.00000
     15       8.7567     -0.00000
     16      10.0643      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0054      1.00000
      2      -4.1562      1.00000
      3      -2.7208      1.00000
      4      -0.8434      1.00000
      5      -0.0100      1.00000
      6       0.6935      1.00000
      7       1.6828      1.00000
      8       2.5713      1.00000
      9       4.1191     -0.00000
     10       4.3348     -0.00000
     11       4.9372     -0.00000
     12       5.7185     -0.00000
     13       6.6063     -0.00000
     14       7.3871     -0.00000
     15       7.4960     -0.00000
     16       8.8687      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0054      1.00000
      2      -4.1562      1.00000
      3      -2.7208      1.00000
      4      -0.8434      1.00000
      5      -0.0100      1.00000
      6       0.6935      1.00000
      7       1.6828      1.00000
      8       2.5713      1.00000
      9       4.1191     -0.00000
     10       4.3348     -0.00000
     11       4.9372     -0.00000
     12       5.7185     -0.00000
     13       6.6063     -0.00000
     14       7.3871     -0.00000
     15       7.4960     -0.00000
     16       8.8474      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0054      1.00000
      2      -4.1562      1.00000
      3      -2.7208      1.00000
      4      -0.8434      1.00000
      5      -0.0100      1.00000
      6       0.6935      1.00000
      7       1.6828      1.00000
      8       2.5713      1.00000
      9       4.1191     -0.00000
     10       4.3348     -0.00000
     11       4.9372     -0.00000
     12       5.7185     -0.00000
     13       6.6063     -0.00000
     14       7.3871     -0.00000
     15       7.4960     -0.00000
     16       8.8692      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.0054      1.00000
      2      -4.1562      1.00000
      3      -2.7208      1.00000
      4      -0.8434      1.00000
      5      -0.0100      1.00000
      6       0.6935      1.00000
      7       1.6828      1.00000
      8       2.5713      1.00000
      9       4.1191     -0.00000
     10       4.3348     -0.00000
     11       4.9372     -0.00000
     12       5.7185     -0.00000
     13       6.6063     -0.00000
     14       7.3871     -0.00000
     15       7.4960     -0.00000
     16       8.9035      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0054      1.00000
      2      -4.1562      1.00000
      3      -2.7208      1.00000
      4      -0.8434      1.00000
      5      -0.0100      1.00000
      6       0.6935      1.00000
      7       1.6828      1.00000
      8       2.5713      1.00000
      9       4.1191     -0.00000
     10       4.3348     -0.00000
     11       4.9372     -0.00000
     12       5.7185     -0.00000
     13       6.6063     -0.00000
     14       7.3871     -0.00000
     15       7.4960     -0.00000
     16       8.8551      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.0054      1.00000
      2      -4.1562      1.00000
      3      -2.7208      1.00000
      4      -0.8434      1.00000
      5      -0.0100      1.00000
      6       0.6935      1.00000
      7       1.6828      1.00000
      8       2.5713      1.00000
      9       4.1191     -0.00000
     10       4.3348     -0.00000
     11       4.9372     -0.00000
     12       5.7185     -0.00000
     13       6.6063     -0.00000
     14       7.3871     -0.00000
     15       7.4960     -0.00000
     16       8.8938      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.8023      1.00000
      2      -0.7984      1.00000
      3      -0.7723      1.00000
      4      -0.0229      1.00000
      5       0.0187      1.00000
      6       0.0255      1.00000
      7       1.0750      1.00000
      8       1.1119      1.00000
      9       1.7839      1.00000
     10       2.7198      1.00001
     11       4.1421     -0.00000
     12       4.1546     -0.00000
     13       5.9582     -0.00000
     14       5.9799     -0.00000
     15       5.9996     -0.00000
     16       8.0628     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.762  23.487   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.011  -0.000   5.470   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762  -0.000  -0.002   0.000   0.000  -0.006   0.000
 13.762  23.487  -0.000  -0.004   0.000   0.000  -0.011   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.011   0.000   5.470   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.335 -62.661   0.000  -0.124   0.000  -0.000  -0.017  -0.000
-62.661  33.464  -0.000   0.057  -0.000   0.000   0.011   0.000
  0.000  -0.000   2.092   0.000   0.000  -0.325  -0.000  -0.000
 -0.124   0.057   0.000   1.664  -0.000  -0.000  -0.256   0.000
  0.000  -0.000   0.000  -0.000   2.092  -0.000   0.000  -0.325
 -0.000   0.000  -0.325  -0.000  -0.000   0.050   0.000   0.000
 -0.017   0.011  -0.000  -0.256   0.000   0.000   0.039  -0.000
 -0.000   0.000  -0.000   0.000  -0.325   0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.007   0.004   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.004  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.3789: real time     33.6218
    FORNL :  cpu time      0.3844: real time      0.3891
    FORCOR:  cpu time      1.9664: real time      1.9778
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.470E-04 -.213E-04 0.182E+03   0.436E-13 0.276E-13 -.181E+03   -.485E-04 0.236E-04 -.120E+01
   -.680E-05 0.150E-04 0.895E+02   -.309E-14 0.223E-14 -.903E+02   0.155E-04 -.173E-04 0.736E+00
   -.833E-05 0.112E-05 -.107E+01   -.130E-12 -.772E-13 0.978E+00   0.217E-05 0.177E-05 0.179E+00
   0.134E-04 0.160E-05 -.892E+02   0.121E-12 0.755E-13 0.901E+02   -.570E-05 0.330E-05 -.903E+00
   0.104E-03 -.391E-04 -.181E+03   -.416E-13 -.250E-13 0.180E+03   -.118E-03 0.475E-04 0.115E+01
 -----------------------------------------------------------------------------------------------
   0.156E-03 -.460E-04 0.390E-01   -.971E-14 0.313E-14 -.114E-12   -.155E-03 0.588E-04 -.390E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000001     -0.057331
      0.00000      0.00000      2.33311         0.000009     -0.000005     -0.069332
      1.42873      0.82488      4.66621        -0.000007     -0.000001      0.086018
      2.85746      1.64976      7.03920         0.000009      0.000002     -0.001930
      0.00000      0.00000      9.38187        -0.000011      0.000005      0.042575
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000015     -0.001373


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14722314 eV

  energy  without entropy=      -14.13854164  energy(sigma->0) =      -14.14432930
 
 d Force = 0.1246647E-02[ 0.976E-03, 0.152E-02]  d Energy = 0.1414396E-02-0.168E-03
 d Force = 0.5498737E+01[ 0.549E+01, 0.551E+01]  d Ewald  = 0.5498739E+01-0.157E-05


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


    POTLOK:  cpu time      1.9646: real time      1.9759


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.876E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  16.3451
 eigenvalue spectrum of G is 16.3451


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


    WAVPRE:  cpu time      0.0060: real time      0.0395
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9628: real time      1.9747
    EDDIAG:  cpu time     40.6903: real time     41.0276
    CHARGE:  cpu time      0.1140: real time      0.1152
 writing wavefunctions
     LOOP+:  cpu time    715.7116: real time    721.9000


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


    POTLOK:  cpu time      0.7259: real time      0.7319
    SETDIJ:  cpu time      1.2447: real time      1.2505
    TRIAL :  cpu time     40.5423: real time     40.8884
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1138: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     42.6311: real time     42.9909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3485480E-02  (-0.5047563E-02)
 number of electron      15.0000000 magnetization      -0.0007100
 augmentation part       -0.0031082 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.31118674
  -Hartree energ DENC   =      -690.13522228
  -exchange      EXHF   =        33.29814693
  -V(xc)+E(xc)   XCENC  =       -83.56360522
  PAW double counting   =    103670.59263827  -103569.64209377
  entropy T*S    EENTRO =        -0.00788884
  eigenvalues    EBANDS =       -34.57819557
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14373258 eV

  energy without entropy =      -14.13584374  energy(sigma->0) =      -14.14110297
  exchange ACFDT corr.  =        -0.00845224  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7240: real time      0.7298
    SETDIJ:  cpu time      1.2461: real time      1.2513
    TRIAL :  cpu time     40.6756: real time     41.0238
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1137: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time     42.7616: real time     43.1220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1272167E-02  (-0.3094528E-02)
 number of electron      15.0000000 magnetization      -0.0006954
 augmentation part       -0.0030995 magnetization       0.0000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.31118674
  -Hartree energ DENC   =      -689.56060167
  -exchange      EXHF   =        33.29504582
  -V(xc)+E(xc)   XCENC  =       -83.56473892
  PAW double counting   =    103667.55003010  -103566.59943918
  entropy T*S    EENTRO =        -0.00775200
  eigenvalues    EBANDS =       -35.14998304
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14500475 eV

  energy without entropy =      -14.13725275  energy(sigma->0) =      -14.14242075
  exchange ACFDT corr.  =        -0.00837580  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7281
    SETDIJ:  cpu time      1.2465: real time      1.2520
    TRIAL :  cpu time     40.3518: real time     40.6977
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.4368: real time     42.7953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1800203E-02  (-0.6898705E-03)
 number of electron      15.0000000 magnetization      -0.0006837
 augmentation part       -0.0030944 magnetization       0.0000049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.31118674
  -Hartree energ DENC   =      -689.20848735
  -exchange      EXHF   =        33.29252338
  -V(xc)+E(xc)   XCENC  =       -83.56570754
  PAW double counting   =    103681.69277871  -103580.74218565
  entropy T*S    EENTRO =        -0.00770637
  eigenvalues    EBANDS =       -35.50054549
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14680495 eV

  energy without entropy =      -14.13909858  energy(sigma->0) =      -14.14423616
  exchange ACFDT corr.  =        -0.00852032  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7290
    SETDIJ:  cpu time      1.2455: real time      1.2512
    TRIAL :  cpu time     40.4274: real time     40.7711
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1139: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time     42.5119: real time     42.8680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3006438E-03  (-0.1045605E-02)
 number of electron      15.0000000 magnetization      -0.0006750
 augmentation part       -0.0030939 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.31118674
  -Hartree energ DENC   =      -689.28803890
  -exchange      EXHF   =        33.29178544
  -V(xc)+E(xc)   XCENC  =       -83.56599610
  PAW double counting   =    103700.35574859  -103599.40521001
  entropy T*S    EENTRO =        -0.00772628
  eigenvalues    EBANDS =       -35.42025923
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14710559 eV

  energy without entropy =      -14.13937931  energy(sigma->0) =      -14.14453017
  exchange ACFDT corr.  =        -0.00824774  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7225: real time      0.7285
    SETDIJ:  cpu time      1.2443: real time      1.2499
    TRIAL :  cpu time     40.3062: real time     40.6499
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.3896: real time     42.7460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3946434E-03  (-0.2585062E-03)
 number of electron      15.0000000 magnetization      -0.0006656
 augmentation part       -0.0030952 magnetization       0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.31118674
  -Hartree energ DENC   =      -689.46971926
  -exchange      EXHF   =        33.29210237
  -V(xc)+E(xc)   XCENC  =       -83.56589032
  PAW double counting   =    103717.48828577  -103616.53785282
  entropy T*S    EENTRO =        -0.00770744
  eigenvalues    EBANDS =       -35.23927068
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14750024 eV

  energy without entropy =      -14.13979279  energy(sigma->0) =      -14.14493109
  exchange ACFDT corr.  =        -0.00826686  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7278
    SETDIJ:  cpu time      1.2449: real time      1.2504
    TRIAL :  cpu time     40.3222: real time     40.6673
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.4058: real time     42.7633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1862749E-03  (-0.1540495E-03)
 number of electron      15.0000000 magnetization      -0.0006557
 augmentation part       -0.0030938 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.31118674
  -Hartree energ DENC   =      -689.50139046
  -exchange      EXHF   =        33.29257979
  -V(xc)+E(xc)   XCENC  =       -83.56576372
  PAW double counting   =    103739.33310928  -103638.38282430
  entropy T*S    EENTRO =        -0.00767223
  eigenvalues    EBANDS =       -35.20826065
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14768651 eV

  energy without entropy =      -14.14001428  energy(sigma->0) =      -14.14512910
  exchange ACFDT corr.  =        -0.00825399  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7293
    SETDIJ:  cpu time      1.2452: real time      1.2508
    TRIAL :  cpu time     40.5476: real time     40.8936
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.6327: real time     42.9914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3821660E-04  (-0.1372680E-03)
 number of electron      15.0000000 magnetization      -0.0006461
 augmentation part       -0.0030888 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.31118674
  -Hartree energ DENC   =      -689.44498546
  -exchange      EXHF   =        33.29288521
  -V(xc)+E(xc)   XCENC  =       -83.56569977
  PAW double counting   =    103762.83794732  -103661.88771798
  entropy T*S    EENTRO =        -0.00765436
  eigenvalues    EBANDS =       -35.26505280
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14772473 eV

  energy without entropy =      -14.14007037  energy(sigma->0) =      -14.14517328
  exchange ACFDT corr.  =        -0.00822706  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7247: real time      0.7305
    SETDIJ:  cpu time      1.2439: real time      1.2496
    TRIAL :  cpu time     40.5696: real time     40.9148
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.6543: real time     43.0122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6979209E-04  (-0.3013672E-04)
 number of electron      15.0000000 magnetization      -0.0006362
 augmentation part       -0.0030816 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.31118674
  -Hartree energ DENC   =      -689.42919915
  -exchange      EXHF   =        33.29308939
  -V(xc)+E(xc)   XCENC  =       -83.56564551
  PAW double counting   =    103784.96487984  -103684.01465157
  entropy T*S    EENTRO =        -0.00763493
  eigenvalues    EBANDS =       -35.28118415
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14779452 eV

  energy without entropy =      -14.14015959  energy(sigma->0) =      -14.14524955
  exchange ACFDT corr.  =        -0.00821355  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7295
    SETDIJ:  cpu time      1.2369: real time      1.2424
    TRIAL :  cpu time     40.6093: real time     40.9552
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1139: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     42.6854: real time     43.0439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2310814E-04  (-0.4199624E-04)
 number of electron      15.0000000 magnetization      -0.0006261
 augmentation part       -0.0030736 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.31118674
  -Hartree energ DENC   =      -689.46059407
  -exchange      EXHF   =        33.29323684
  -V(xc)+E(xc)   XCENC  =       -83.56560617
  PAW double counting   =    103807.08269410  -103706.13245678
  entropy T*S    EENTRO =        -0.00760976
  eigenvalues    EBANDS =       -35.25002760
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14781763 eV

  energy without entropy =      -14.14020787  energy(sigma->0) =      -14.14528104
  exchange ACFDT corr.  =        -0.00820160  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7298
    SETDIJ:  cpu time      1.2457: real time      1.2511
    TRIAL :  cpu time     40.3896: real time     40.7329
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1147: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.4754: real time     42.8312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1753068E-04  (-0.1866653E-04)
 number of electron      15.0000000 magnetization      -0.0006162
 augmentation part       -0.0030659 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.31118674
  -Hartree energ DENC   =      -689.48296982
  -exchange      EXHF   =        33.29326670
  -V(xc)+E(xc)   XCENC  =       -83.56561120
  PAW double counting   =    103827.80331392  -103726.85308017
  entropy T*S    EENTRO =        -0.00758796
  eigenvalues    EBANDS =       -35.22771581
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14783516 eV

  energy without entropy =      -14.14024720  energy(sigma->0) =      -14.14530584
  exchange ACFDT corr.  =        -0.00818579  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7287
    SETDIJ:  cpu time      1.2434: real time      1.2489
    TRIAL :  cpu time     40.4638: real time     40.8094
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.5465: real time     42.9046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1298817E-04  (-0.6829012E-05)
 number of electron      15.0000000 magnetization      -0.0006067
 augmentation part       -0.0030591 magnetization       0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.31118674
  -Hartree energ DENC   =      -689.47349558
  -exchange      EXHF   =        33.29319611
  -V(xc)+E(xc)   XCENC  =       -83.56564968
  PAW double counting   =    103845.40278605  -103744.45253424
  entropy T*S    EENTRO =        -0.00756722
  eigenvalues    EBANDS =       -35.23713384
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14784815 eV

  energy without entropy =      -14.14028093  energy(sigma->0) =      -14.14532574
  exchange ACFDT corr.  =        -0.00817066  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7287
    SETDIJ:  cpu time      1.2424: real time      1.2481
    TRIAL :  cpu time     40.3877: real time     40.7333
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.2738: real time     40.6140
    CHARGE:  cpu time      0.1138: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time     82.7425: real time     83.4408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3585956E-05  (-0.6939591E-05)
 number of electron      15.0000000 magnetization      -0.0005975
 augmentation part       -0.0030537 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       391.31118674
  -Hartree energ DENC   =      -689.45280622
  -exchange      EXHF   =        33.29314050
  -V(xc)+E(xc)   XCENC  =       -83.56568634
  PAW double counting   =    103860.59325238  -103759.64301025
  entropy T*S    EENTRO =        -0.00754858
  eigenvalues    EBANDS =       -35.25773751
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14785173 eV

  energy without entropy =      -14.14030315  energy(sigma->0) =      -14.14533554
  exchange ACFDT corr.  =        -0.00815562  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0901


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7722       2 -69.8615       3 -69.6336       4 -69.8833       5 -69.7910
 
 
 
 E-fermi :   3.3903     XC(G=0):  -5.1211     alpha+bet : -8.9779

 Fermi energy:         3.3902923161

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8500      1.00000
      2     -10.0141      1.00000
      3      -8.5764      1.00000
      4      -6.7123      1.00000
      5      -4.3499      1.00000
      6      -1.5567      1.00000
      7       1.5693      1.00000
      8       4.6297     -0.00000
      9       5.3938     -0.00000
     10       7.9199     -0.00000
     11       7.9806     -0.00000
     12      11.8904      0.00000
     13      12.1772      0.00000
     14      16.1011      0.00000
     15      16.1221      0.00000
     16      16.1489      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0160      1.00000
      2      -9.1780      1.00000
      3      -7.7378      1.00000
      4      -5.8624      1.00000
      5      -3.4867      1.00000
      6      -0.7099      1.00000
      7       2.4172      1.00000
      8       5.3469     -0.00000
      9       6.0873     -0.00000
     10       8.4794     -0.00000
     11       8.6211     -0.00000
     12       9.7369      0.00000
     13      10.2511      0.00000
     14      11.4034      0.00000
     15      12.5004      0.00000
     16      12.7758      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0160      1.00000
      2      -9.1780      1.00000
      3      -7.7378      1.00000
      4      -5.8624      1.00000
      5      -3.4867      1.00000
      6      -0.7099      1.00000
      7       2.4172      1.00000
      8       5.3469     -0.00000
      9       6.0873     -0.00000
     10       8.4794     -0.00000
     11       8.6211     -0.00000
     12       9.7369      0.00000
     13      10.2511      0.00000
     14      11.4034      0.00000
     15      12.5314      0.00000
     16      12.7989      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0160      1.00000
      2      -9.1780      1.00000
      3      -7.7378      1.00000
      4      -5.8624      1.00000
      5      -3.4867      1.00000
      6      -0.7099      1.00000
      7       2.4172      1.00000
      8       5.3469     -0.00000
      9       6.0873     -0.00000
     10       8.4794     -0.00000
     11       8.6211     -0.00000
     12       9.7369      0.00000
     13      10.2511      0.00000
     14      11.4034      0.00000
     15      12.5011      0.00000
     16      12.7901      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5110      1.00000
      2      -6.6642      1.00000
      3      -5.2196      1.00000
      4      -3.3170      1.00000
      5      -0.9506      1.00000
      6       1.6298      1.00000
      7       2.5527      1.00000
      8       3.5008      0.10309
      9       4.7984     -0.00000
     10       5.1027     -0.00000
     11       6.5764     -0.00000
     12       7.6579     -0.00000
     13       8.1955     -0.00000
     14       8.6898     -0.00000
     15      10.5165      0.00000
     16      10.8309      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5110      1.00000
      2      -6.6642      1.00000
      3      -5.2196      1.00000
      4      -3.3170      1.00000
      5      -0.9507      1.00000
      6       1.6298      1.00000
      7       2.5527      1.00000
      8       3.5008      0.10313
      9       4.7984     -0.00000
     10       5.1027     -0.00000
     11       6.5764     -0.00000
     12       7.6579     -0.00000
     13       8.1955     -0.00000
     14       8.6898     -0.00000
     15      10.5158      0.00000
     16      10.8229      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5110      1.00000
      2      -6.6642      1.00000
      3      -5.2196      1.00000
      4      -3.3170      1.00000
      5      -0.9507      1.00000
      6       1.6298      1.00000
      7       2.5527      1.00000
      8       3.5008      0.10313
      9       4.7984     -0.00000
     10       5.1027     -0.00000
     11       6.5764     -0.00000
     12       7.6579     -0.00000
     13       8.1955     -0.00000
     14       8.6898     -0.00000
     15      10.5175      0.00000
     16      10.8300      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3285      1.00000
      2      -3.3200      1.00000
      3      -2.4828      1.00000
      4      -2.4542      1.00000
      5      -1.2814      1.00000
      6      -0.8794      1.00000
      7       0.7011      1.00000
      8       1.4297      1.00000
      9       3.3384      0.70534
     10       3.5065      0.08549
     11       5.7167     -0.00000
     12       6.0536     -0.00000
     13       8.3566     -0.00000
     14       8.8594      0.00000
     15      10.3168      0.00000
     16      10.5665      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3285      1.00000
      2      -3.3200      1.00000
      3      -2.4828      1.00000
      4      -2.4542      1.00000
      5      -1.2814      1.00000
      6      -0.8794      1.00000
      7       0.7011      1.00000
      8       1.4297      1.00000
      9       3.3383      0.70547
     10       3.5065      0.08548
     11       5.7167     -0.00000
     12       6.0536     -0.00000
     13       8.3566     -0.00000
     14       8.8594      0.00000
     15      10.3230      0.00000
     16      10.5677      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3285      1.00000
      2      -3.3200      1.00000
      3      -2.4828      1.00000
      4      -2.4542      1.00000
      5      -1.2814      1.00000
      6      -0.8794      1.00000
      7       0.7011      1.00000
      8       1.4297      1.00000
      9       3.3383      0.70548
     10       3.5065      0.08546
     11       5.7167     -0.00000
     12       6.0536     -0.00000
     13       8.3566     -0.00000
     14       8.8594      0.00000
     15      10.3149      0.00000
     16      10.5652      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3462      1.00000
      2      -7.5036      1.00000
      3      -6.0598      1.00000
      4      -4.1624      1.00000
      5      -1.7784      1.00000
      6       0.9583      1.00000
      7       3.9387     -0.00036
      8       6.0519     -0.00000
      9       6.5191     -0.00000
     10       7.2283     -0.00000
     11       7.3307     -0.00000
     12       7.4524     -0.00000
     13       7.5841     -0.00000
     14       8.3861     -0.00000
     15       8.7646     -0.00000
     16      10.0693      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3462      1.00000
      2      -7.5036      1.00000
      3      -6.0598      1.00000
      4      -4.1624      1.00000
      5      -1.7784      1.00000
      6       0.9583      1.00000
      7       3.9387     -0.00036
      8       6.0519     -0.00000
      9       6.5191     -0.00000
     10       7.2283     -0.00000
     11       7.3307     -0.00000
     12       7.4524     -0.00000
     13       7.5841     -0.00000
     14       8.3861     -0.00000
     15       8.7645     -0.00000
     16      10.0688      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3462      1.00000
      2      -7.5036      1.00000
      3      -6.0598      1.00000
      4      -4.1624      1.00000
      5      -1.7784      1.00000
      6       0.9583      1.00000
      7       3.9387     -0.00036
      8       6.0519     -0.00000
      9       6.5191     -0.00000
     10       7.2283     -0.00000
     11       7.3307     -0.00000
     12       7.4524     -0.00000
     13       7.5841     -0.00000
     14       8.3861     -0.00000
     15       8.7646     -0.00000
     16      10.0680      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9916      1.00000
      2      -4.1436      1.00000
      3      -2.7124      1.00000
      4      -0.8403      1.00000
      5       0.0040      1.00000
      6       0.7040      1.00000
      7       1.6824      1.00000
      8       2.5770      1.00000
      9       4.1221     -0.00000
     10       4.3375     -0.00000
     11       4.9481     -0.00000
     12       5.7266     -0.00000
     13       6.6054     -0.00000
     14       7.3886     -0.00000
     15       7.4898     -0.00000
     16       8.8762      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9916      1.00000
      2      -4.1436      1.00000
      3      -2.7124      1.00000
      4      -0.8403      1.00000
      5       0.0040      1.00000
      6       0.7040      1.00000
      7       1.6824      1.00000
      8       2.5770      1.00000
      9       4.1221     -0.00000
     10       4.3375     -0.00000
     11       4.9481     -0.00000
     12       5.7266     -0.00000
     13       6.6053     -0.00000
     14       7.3886     -0.00000
     15       7.4898     -0.00000
     16       8.8764      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9916      1.00000
      2      -4.1436      1.00000
      3      -2.7124      1.00000
      4      -0.8403      1.00000
      5       0.0040      1.00000
      6       0.7040      1.00000
      7       1.6824      1.00000
      8       2.5770      1.00000
      9       4.1221     -0.00000
     10       4.3375     -0.00000
     11       4.9481     -0.00000
     12       5.7266     -0.00000
     13       6.6053     -0.00000
     14       7.3886     -0.00000
     15       7.4898     -0.00000
     16       8.9197      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9916      1.00000
      2      -4.1436      1.00000
      3      -2.7124      1.00000
      4      -0.8403      1.00000
      5       0.0040      1.00000
      6       0.7040      1.00000
      7       1.6824      1.00000
      8       2.5770      1.00000
      9       4.1221     -0.00000
     10       4.3375     -0.00000
     11       4.9481     -0.00000
     12       5.7266     -0.00000
     13       6.6054     -0.00000
     14       7.3886     -0.00000
     15       7.4898     -0.00000
     16       8.8528      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9916      1.00000
      2      -4.1436      1.00000
      3      -2.7124      1.00000
      4      -0.8403      1.00000
      5       0.0040      1.00000
      6       0.7040      1.00000
      7       1.6824      1.00000
      8       2.5770      1.00000
      9       4.1221     -0.00000
     10       4.3375     -0.00000
     11       4.9481     -0.00000
     12       5.7266     -0.00000
     13       6.6053     -0.00000
     14       7.3886     -0.00000
     15       7.4898     -0.00000
     16       8.9207      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9916      1.00000
      2      -4.1436      1.00000
      3      -2.7124      1.00000
      4      -0.8403      1.00000
      5       0.0040      1.00000
      6       0.7040      1.00000
      7       1.6824      1.00000
      8       2.5770      1.00000
      9       4.1221     -0.00000
     10       4.3375     -0.00000
     11       4.9481     -0.00000
     12       5.7266     -0.00000
     13       6.6054     -0.00000
     14       7.3886     -0.00000
     15       7.4898     -0.00000
     16       8.9277      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7865      1.00000
      2      -0.7857      1.00000
      3      -0.7597      1.00000
      4      -0.0096      1.00000
      5       0.0277      1.00000
      6       0.0416      1.00000
      7       1.0800      1.00000
      8       1.1268      1.00000
      9       1.7903      1.00000
     10       2.7230      1.00001
     11       4.1390     -0.00000
     12       4.1607     -0.00000
     13       5.9486     -0.00000
     14       5.9769     -0.00000
     15       5.9936     -0.00000
     16       8.0651     -0.00000
 Fermi energy:         3.3902923161

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8502      1.00000
      2     -10.0144      1.00000
      3      -8.5766      1.00000
      4      -6.7126      1.00000
      5      -4.3504      1.00000
      6      -1.5569      1.00000
      7       1.5691      1.00000
      8       4.6296     -0.00000
      9       5.3938     -0.00000
     10       7.9198     -0.00000
     11       7.9805     -0.00000
     12      11.8903      0.00000
     13      12.1771      0.00000
     14      16.1028      0.00000
     15      16.1233      0.00000
     16      16.1755      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0162      1.00000
      2      -9.1782      1.00000
      3      -7.7380      1.00000
      4      -5.8626      1.00000
      5      -3.4872      1.00000
      6      -0.7101      1.00000
      7       2.4170      1.00000
      8       5.3467     -0.00000
      9       6.0873     -0.00000
     10       8.4793     -0.00000
     11       8.6210     -0.00000
     12       9.7368      0.00000
     13      10.2509      0.00000
     14      11.4032      0.00000
     15      12.5020      0.00000
     16      12.7989      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0162      1.00000
      2      -9.1782      1.00000
      3      -7.7380      1.00000
      4      -5.8626      1.00000
      5      -3.4872      1.00000
      6      -0.7101      1.00000
      7       2.4170      1.00000
      8       5.3467     -0.00000
      9       6.0873     -0.00000
     10       8.4793     -0.00000
     11       8.6210     -0.00000
     12       9.7368      0.00000
     13      10.2509      0.00000
     14      11.4032      0.00000
     15      12.5007      0.00000
     16      12.7940      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0162      1.00000
      2      -9.1782      1.00000
      3      -7.7380      1.00000
      4      -5.8626      1.00000
      5      -3.4872      1.00000
      6      -0.7101      1.00000
      7       2.4170      1.00000
      8       5.3467     -0.00000
      9       6.0873     -0.00000
     10       8.4793     -0.00000
     11       8.6210     -0.00000
     12       9.7368      0.00000
     13      10.2509      0.00000
     14      11.4032      0.00000
     15      12.5020      0.00000
     16      12.7953      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5112      1.00000
      2      -6.6645      1.00000
      3      -5.2198      1.00000
      4      -3.3173      1.00000
      5      -0.9512      1.00000
      6       1.6296      1.00000
      7       2.5525      1.00000
      8       3.5003      0.10428
      9       4.7981     -0.00000
     10       5.1025     -0.00000
     11       6.5761     -0.00000
     12       7.6577     -0.00000
     13       8.1954     -0.00000
     14       8.6893     -0.00000
     15      10.5167      0.00000
     16      10.8289      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5112      1.00000
      2      -6.6645      1.00000
      3      -5.2198      1.00000
      4      -3.3173      1.00000
      5      -0.9512      1.00000
      6       1.6296      1.00000
      7       2.5525      1.00000
      8       3.5004      0.10425
      9       4.7981     -0.00000
     10       5.1025     -0.00000
     11       6.5761     -0.00000
     12       7.6577     -0.00000
     13       8.1954     -0.00000
     14       8.6893     -0.00000
     15      10.5161      0.00000
     16      10.8234      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.5112      1.00000
      2      -6.6645      1.00000
      3      -5.2198      1.00000
      4      -3.3173      1.00000
      5      -0.9512      1.00000
      6       1.6296      1.00000
      7       2.5525      1.00000
      8       3.5004      0.10423
      9       4.7981     -0.00000
     10       5.1025     -0.00000
     11       6.5761     -0.00000
     12       7.6577     -0.00000
     13       8.1954     -0.00000
     14       8.6893     -0.00000
     15      10.5173      0.00000
     16      10.8291      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.3288      1.00000
      2      -3.3201      1.00000
      3      -2.4832      1.00000
      4      -2.4545      1.00000
      5      -1.2817      1.00000
      6      -0.8796      1.00000
      7       0.7010      1.00000
      8       1.4292      1.00000
      9       3.3374      0.70939
     10       3.5060      0.08647
     11       5.7163     -0.00000
     12       6.0534     -0.00000
     13       8.3563     -0.00000
     14       8.8592      0.00000
     15      10.3154      0.00000
     16      10.5652      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3288      1.00000
      2      -3.3201      1.00000
      3      -2.4832      1.00000
      4      -2.4545      1.00000
      5      -1.2817      1.00000
      6      -0.8796      1.00000
      7       0.7009      1.00000
      8       1.4292      1.00000
      9       3.3374      0.70930
     10       3.5060      0.08650
     11       5.7163     -0.00000
     12       6.0534     -0.00000
     13       8.3563     -0.00000
     14       8.8592      0.00000
     15      10.3147      0.00000
     16      10.5652      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.3288      1.00000
      2      -3.3201      1.00000
      3      -2.4832      1.00000
      4      -2.4545      1.00000
      5      -1.2817      1.00000
      6      -0.8796      1.00000
      7       0.7009      1.00000
      8       1.4292      1.00000
      9       3.3374      0.70924
     10       3.5060      0.08652
     11       5.7163     -0.00000
     12       6.0534     -0.00000
     13       8.3563     -0.00000
     14       8.8592      0.00000
     15      10.3148      0.00000
     16      10.5651      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3464      1.00000
      2      -7.5038      1.00000
      3      -6.0600      1.00000
      4      -4.1626      1.00000
      5      -1.7789      1.00000
      6       0.9580      1.00000
      7       3.9385     -0.00036
      8       6.0517     -0.00000
      9       6.5189     -0.00000
     10       7.2281     -0.00000
     11       7.3306     -0.00000
     12       7.4522     -0.00000
     13       7.5840     -0.00000
     14       8.3859     -0.00000
     15       8.7644     -0.00000
     16      10.0579      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3464      1.00000
      2      -7.5038      1.00000
      3      -6.0600      1.00000
      4      -4.1626      1.00000
      5      -1.7789      1.00000
      6       0.9580      1.00000
      7       3.9385     -0.00036
      8       6.0517     -0.00000
      9       6.5189     -0.00000
     10       7.2281     -0.00000
     11       7.3306     -0.00000
     12       7.4522     -0.00000
     13       7.5840     -0.00000
     14       8.3859     -0.00000
     15       8.7644     -0.00000
     16      10.0590      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3464      1.00000
      2      -7.5038      1.00000
      3      -6.0600      1.00000
      4      -4.1626      1.00000
      5      -1.7789      1.00000
      6       0.9580      1.00000
      7       3.9385     -0.00036
      8       6.0517     -0.00000
      9       6.5189     -0.00000
     10       7.2281     -0.00000
     11       7.3306     -0.00000
     12       7.4522     -0.00000
     13       7.5840     -0.00000
     14       8.3859     -0.00000
     15       8.7644     -0.00000
     16      10.0616      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9918      1.00000
      2      -4.1439      1.00000
      3      -2.7126      1.00000
      4      -0.8406      1.00000
      5       0.0038      1.00000
      6       0.7036      1.00000
      7       1.6820      1.00000
      8       2.5766      1.00000
      9       4.1217     -0.00000
     10       4.3373     -0.00000
     11       4.9479     -0.00000
     12       5.7263     -0.00000
     13       6.6050     -0.00000
     14       7.3883     -0.00000
     15       7.4897     -0.00000
     16       8.8672      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9918      1.00000
      2      -4.1439      1.00000
      3      -2.7126      1.00000
      4      -0.8406      1.00000
      5       0.0038      1.00000
      6       0.7036      1.00000
      7       1.6820      1.00000
      8       2.5766      1.00000
      9       4.1217     -0.00000
     10       4.3373     -0.00000
     11       4.9479     -0.00000
     12       5.7263     -0.00000
     13       6.6050     -0.00000
     14       7.3883     -0.00000
     15       7.4897     -0.00000
     16       8.8470     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9918      1.00000
      2      -4.1439      1.00000
      3      -2.7126      1.00000
      4      -0.8406      1.00000
      5       0.0038      1.00000
      6       0.7036      1.00000
      7       1.6820      1.00000
      8       2.5767      1.00000
      9       4.1217     -0.00000
     10       4.3373     -0.00000
     11       4.9479     -0.00000
     12       5.7263     -0.00000
     13       6.6050     -0.00000
     14       7.3883     -0.00000
     15       7.4897     -0.00000
     16       8.8659      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9918      1.00000
      2      -4.1439      1.00000
      3      -2.7126      1.00000
      4      -0.8406      1.00000
      5       0.0038      1.00000
      6       0.7036      1.00000
      7       1.6820      1.00000
      8       2.5766      1.00000
      9       4.1217     -0.00000
     10       4.3373     -0.00000
     11       4.9479     -0.00000
     12       5.7263     -0.00000
     13       6.6050     -0.00000
     14       7.3883     -0.00000
     15       7.4897     -0.00000
     16       8.9024      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9918      1.00000
      2      -4.1439      1.00000
      3      -2.7126      1.00000
      4      -0.8406      1.00000
      5       0.0038      1.00000
      6       0.7036      1.00000
      7       1.6820      1.00000
      8       2.5766      1.00000
      9       4.1217     -0.00000
     10       4.3373     -0.00000
     11       4.9479     -0.00000
     12       5.7263     -0.00000
     13       6.6050     -0.00000
     14       7.3883     -0.00000
     15       7.4897     -0.00000
     16       8.8533      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9918      1.00000
      2      -4.1439      1.00000
      3      -2.7126      1.00000
      4      -0.8406      1.00000
      5       0.0038      1.00000
      6       0.7036      1.00000
      7       1.6820      1.00000
      8       2.5766      1.00000
      9       4.1217     -0.00000
     10       4.3373     -0.00000
     11       4.9479     -0.00000
     12       5.7263     -0.00000
     13       6.6050     -0.00000
     14       7.3883     -0.00000
     15       7.4897     -0.00000
     16       8.8898      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7867      1.00000
      2      -0.7859      1.00000
      3      -0.7598      1.00000
      4      -0.0098      1.00000
      5       0.0274      1.00000
      6       0.0413      1.00000
      7       1.0797      1.00000
      8       1.1266      1.00000
      9       1.7902      1.00000
     10       2.7229      1.00001
     11       4.1387     -0.00000
     12       4.1604     -0.00000
     13       5.9480     -0.00000
     14       5.9763     -0.00000
     15       5.9933     -0.00000
     16       8.0609     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.763  23.487   0.000  -0.004  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763  -0.000  -0.002   0.000  -0.000  -0.006  -0.000
 13.763  23.487  -0.000  -0.004  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.004  -0.000   1.881   0.000  -0.000   5.470   0.000
  0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.413 -62.703   0.000  -0.137   0.000  -0.000  -0.015  -0.000
-62.703  33.486  -0.000   0.064  -0.000   0.000   0.009   0.000
  0.000  -0.000   2.091   0.000   0.000  -0.325  -0.000  -0.000
 -0.137   0.064   0.000   1.664  -0.000  -0.000  -0.256   0.000
  0.000  -0.000   0.000  -0.000   2.091  -0.000   0.000  -0.325
 -0.000   0.000  -0.325  -0.000  -0.000   0.050   0.000   0.000
 -0.015   0.009  -0.000  -0.256   0.000   0.000   0.039  -0.000
 -0.000   0.000  -0.000   0.000  -0.325   0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.005   0.003   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.003  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0019
    FORHF :  cpu time     33.4871: real time     33.7319
    FORNL :  cpu time      0.3873: real time      0.3920
    FORCOR:  cpu time      1.9645: real time      1.9757
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.389E-04 -.124E-04 0.182E+03   0.436E-13 0.276E-13 -.180E+03   -.398E-04 0.137E-04 -.118E+01
   -.103E-06 0.935E-05 0.893E+02   -.293E-14 0.236E-14 -.901E+02   0.805E-05 -.116E-04 0.738E+00
   -.729E-05 0.280E-05 -.130E+01   -.127E-12 -.783E-13 0.118E+01   0.147E-05 -.611E-06 0.205E+00
   0.190E-04 -.206E-05 -.891E+02   0.126E-12 0.804E-13 0.900E+02   -.153E-04 0.607E-05 -.902E+00
   0.109E-03 -.396E-04 -.180E+03   -.494E-13 -.290E-13 0.179E+03   -.120E-03 0.445E-04 0.111E+01
 -----------------------------------------------------------------------------------------------
   0.167E-03 -.447E-04 0.156E-01   -.971E-14 0.313E-14 -.568E-13   -.166E-03 0.520E-04 -.281E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000001     -0.067375
      0.00000      0.00000      2.33311         0.000008     -0.000004     -0.064760
      1.42873      0.82488      4.66621        -0.000006      0.000000      0.085045
      2.85746      1.64976      7.04479         0.000005      0.000002     -0.000793
      0.00000      0.00000      9.39436        -0.000008      0.000003      0.047883
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000009     -0.013319


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14785173 eV

  energy  without entropy=      -14.14030315  energy(sigma->0) =      -14.14533554
 
 d Force = 0.5570027E-03[ 0.593E-03, 0.521E-03]  d Energy = 0.6285977E-03-0.716E-04
 d Force = 0.2746811E+01[ 0.274E+01, 0.275E+01]  d Ewald  = 0.2746812E+01-0.222E-06


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


    POTLOK:  cpu time      1.9652: real time      1.9767


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.111E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  51.0844
 eigenvalue spectrum of G is 51.0844


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


    WAVPRE:  cpu time      0.0060: real time      0.0556
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0228: real time      0.0229
    POTLOK:  cpu time      1.9642: real time      1.9760
    EDDIAG:  cpu time     40.4188: real time     40.7590
    CHARGE:  cpu time      0.1129: real time      0.1146
 writing wavefunctions
     LOOP+:  cpu time    631.4545: real time    636.9327


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


    POTLOK:  cpu time      0.7239: real time      0.7298
    SETDIJ:  cpu time      1.2424: real time      1.2482
    TRIAL :  cpu time     40.5014: real time     40.8454
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1146: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time     42.5866: real time     42.9447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2252771E+00  (-0.9886432E-01)
 number of electron      15.0000000 magnetization      -0.0006350
 augmentation part       -0.0060195 magnetization       0.0000054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -708.17883260
  -exchange      EXHF   =        33.37138270
  -V(xc)+E(xc)   XCENC  =       -83.53425562
  PAW double counting   =     99020.17251064   -98919.22655111
  entropy T*S    EENTRO =        -0.01135704
  eigenvalues    EBANDS =       -40.27128000
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.92257104 eV

  energy without entropy =      -13.91121400  energy(sigma->0) =      -13.91878536
  exchange ACFDT corr.  =        -0.01152829  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7280
    SETDIJ:  cpu time      1.2384: real time      1.2445
    TRIAL :  cpu time     40.5563: real time     40.8998
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1142: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     42.6331: real time     42.9895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7822475E-01  (-0.7971534E-01)
 number of electron      15.0000000 magnetization      -0.0006624
 augmentation part       -0.0055649 magnetization       0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -711.83042244
  -exchange      EXHF   =        33.39347529
  -V(xc)+E(xc)   XCENC  =       -83.52652929
  PAW double counting   =     98858.16315241   -98757.21731867
  entropy T*S    EENTRO =        -0.01134667
  eigenvalues    EBANDS =       -36.72741140
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.00079579 eV

  energy without entropy =      -13.98944912  energy(sigma->0) =      -13.99701357
  exchange ACFDT corr.  =        -0.01263538  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7222: real time      0.7282
    SETDIJ:  cpu time      1.2416: real time      1.2473
    TRIAL :  cpu time     39.7210: real time     40.0602
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     41.8012: real time     42.1533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6183738E-01  (-0.4644198E-01)
 number of electron      15.0000000 magnetization      -0.0006884
 augmentation part       -0.0050880 magnetization      -0.0000021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -713.91953760
  -exchange      EXHF   =        33.41287522
  -V(xc)+E(xc)   XCENC  =       -83.51987566
  PAW double counting   =     98755.73715798   -98654.79099930
  entropy T*S    EENTRO =        -0.01123885
  eigenvalues    EBANDS =       -34.72652247
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.06263318 eV

  energy without entropy =      -14.05139432  energy(sigma->0) =      -14.05888689
  exchange ACFDT corr.  =        -0.01238981  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7241: real time      0.7300
    SETDIJ:  cpu time      1.2394: real time      1.2450
    TRIAL :  cpu time     39.7080: real time     40.0470
    CORREC:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     41.7879: real time     42.1396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3547249E-01  (-0.2485080E-01)
 number of electron      15.0000000 magnetization      -0.0007110
 augmentation part       -0.0046320 magnetization      -0.0000053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -713.59571381
  -exchange      EXHF   =        33.42121129
  -V(xc)+E(xc)   XCENC  =       -83.51722270
  PAW double counting   =     98807.00393944   -98706.05726860
  entropy T*S    EENTRO =        -0.01115976
  eigenvalues    EBANDS =       -35.09742777
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.09810567 eV

  energy without entropy =      -14.08694591  energy(sigma->0) =      -14.09438575
  exchange ACFDT corr.  =        -0.01223078  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7292
    SETDIJ:  cpu time      1.2418: real time      1.2473
    TRIAL :  cpu time     39.7826: real time     40.1231
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1157: real time      0.1169
    --------------------------------------------
      LOOP:  cpu time     41.8651: real time     42.2182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1852320E-01  (-0.1314925E-01)
 number of electron      15.0000000 magnetization      -0.0007280
 augmentation part       -0.0042118 magnetization      -0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.75392017
  -exchange      EXHF   =        33.42194622
  -V(xc)+E(xc)   XCENC  =       -83.51713958
  PAW double counting   =     99004.96450537   -98904.01720407
  entropy T*S    EENTRO =        -0.01112805
  eigenvalues    EBANDS =       -35.95927221
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.11662887 eV

  energy without entropy =      -14.10550082  energy(sigma->0) =      -14.11291952
  exchange ACFDT corr.  =        -0.01206591  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7289
    SETDIJ:  cpu time      1.2412: real time      1.2467
    TRIAL :  cpu time     39.5969: real time     39.9387
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1151: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     41.6780: real time     42.0323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1017033E-01  (-0.7464173E-02)
 number of electron      15.0000000 magnetization      -0.0007422
 augmentation part       -0.0038359 magnetization      -0.0000055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.59763945
  -exchange      EXHF   =        33.41987345
  -V(xc)+E(xc)   XCENC  =       -83.51785207
  PAW double counting   =     99308.37491556   -99207.42720174
  entropy T*S    EENTRO =        -0.01110203
  eigenvalues    EBANDS =       -36.12338223
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12679920 eV

  energy without entropy =      -14.11569717  energy(sigma->0) =      -14.12309852
  exchange ACFDT corr.  =        -0.01199327  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7298
    SETDIJ:  cpu time      1.2443: real time      1.2498
    TRIAL :  cpu time     40.1516: real time     40.4940
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1131: real time      0.1143
    --------------------------------------------
      LOOP:  cpu time     42.2347: real time     42.5896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5526398E-02  (-0.3973974E-02)
 number of electron      15.0000000 magnetization      -0.0007577
 augmentation part       -0.0035135 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.82435980
  -exchange      EXHF   =        33.41732609
  -V(xc)+E(xc)   XCENC  =       -83.51863078
  PAW double counting   =     99681.22200328   -99580.27402129
  entropy T*S    EENTRO =        -0.01105008
  eigenvalues    EBANDS =       -35.89915639
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13232560 eV

  energy without entropy =      -14.12127552  energy(sigma->0) =      -14.12864224
  exchange ACFDT corr.  =        -0.01192500  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7291
    SETDIJ:  cpu time      1.2417: real time      1.2472
    TRIAL :  cpu time     40.3130: real time     40.6559
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1132: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time     42.3938: real time     42.7492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3121417E-02  (-0.2515243E-02)
 number of electron      15.0000000 magnetization      -0.0007754
 augmentation part       -0.0032432 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.83732690
  -exchange      EXHF   =        33.41525756
  -V(xc)+E(xc)   XCENC  =       -83.51930014
  PAW double counting   =    100089.23119381   -99988.28320356
  entropy T*S    EENTRO =        -0.01097678
  eigenvalues    EBANDS =       -35.88663304
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13544702 eV

  energy without entropy =      -14.12447024  energy(sigma->0) =      -14.13178809
  exchange ACFDT corr.  =        -0.01183780  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7240: real time      0.7299
    SETDIJ:  cpu time      1.2325: real time      1.2379
    TRIAL :  cpu time     40.3266: real time     40.6711
    CORREC:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1144: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.3998: real time     42.7566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2024639E-02  (-0.1494552E-02)
 number of electron      15.0000000 magnetization      -0.0007941
 augmentation part       -0.0030122 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.62969562
  -exchange      EXHF   =        33.41411600
  -V(xc)+E(xc)   XCENC  =       -83.51972949
  PAW double counting   =    100500.30910692  -100399.36132079
  entropy T*S    EENTRO =        -0.01089840
  eigenvalues    EBANDS =       -36.09458723
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13747166 eV

  energy without entropy =      -14.12657326  energy(sigma->0) =      -14.13383886
  exchange ACFDT corr.  =        -0.01173638  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7290
    SETDIJ:  cpu time      1.2380: real time      1.2438
    TRIAL :  cpu time     40.1991: real time     40.5433
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1139: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     42.2759: real time     42.6330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1172685E-02  (-0.7890653E-03)
 number of electron      15.0000000 magnetization      -0.0008126
 augmentation part       -0.0028117 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.51991377
  -exchange      EXHF   =        33.41408090
  -V(xc)+E(xc)   XCENC  =       -83.51978217
  PAW double counting   =    100897.14684604  -100796.19932333
  entropy T*S    EENTRO =        -0.01082393
  eigenvalues    EBANDS =       -36.20526894
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13864434 eV

  energy without entropy =      -14.12782041  energy(sigma->0) =      -14.13503636
  exchange ACFDT corr.  =        -0.01163060  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7291
    SETDIJ:  cpu time      1.2412: real time      1.2471
    TRIAL :  cpu time     40.2636: real time     40.6082
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.3447: real time     42.7024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6266641E-03  (-0.4107387E-03)
 number of electron      15.0000000 magnetization      -0.0008296
 augmentation part       -0.0026397 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.61103420
  -exchange      EXHF   =        33.41473811
  -V(xc)+E(xc)   XCENC  =       -83.51954753
  PAW double counting   =    101265.43877813  -101164.49147342
  entropy T*S    EENTRO =        -0.01075722
  eigenvalues    EBANDS =       -36.11552350
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13927100 eV

  energy without entropy =      -14.12851378  energy(sigma->0) =      -14.13568526
  exchange ACFDT corr.  =        -0.01152819  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7220: real time      0.7279
    SETDIJ:  cpu time      1.2399: real time      1.2456
    TRIAL :  cpu time     40.1778: real time     40.5202
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1140: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     42.2555: real time     42.6106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3153885E-03  (-0.2021249E-03)
 number of electron      15.0000000 magnetization      -0.0008449
 augmentation part       -0.0024963 magnetization      -0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.74428746
  -exchange      EXHF   =        33.41531077
  -V(xc)+E(xc)   XCENC  =       -83.51931158
  PAW double counting   =    101592.07931483  -101491.13220834
  entropy T*S    EENTRO =        -0.01069934
  eigenvalues    EBANDS =       -35.98326273
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13958639 eV

  energy without entropy =      -14.12888705  energy(sigma->0) =      -14.13601994
  exchange ACFDT corr.  =        -0.01143736  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7288
    SETDIJ:  cpu time      1.2452: real time      1.2506
    TRIAL :  cpu time     40.1633: real time     40.5074
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.2484: real time     42.6051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1592261E-03  (-0.1149606E-03)
 number of electron      15.0000000 magnetization      -0.0008588
 augmentation part       -0.0023782 magnetization      -0.0000031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.77613978
  -exchange      EXHF   =        33.41535630
  -V(xc)+E(xc)   XCENC  =       -83.51926369
  PAW double counting   =    101869.18660538  -101768.23956736
  entropy T*S    EENTRO =        -0.01064825
  eigenvalues    EBANDS =       -35.95165246
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13974562 eV

  energy without entropy =      -14.12909737  energy(sigma->0) =      -14.13619620
  exchange ACFDT corr.  =        -0.01136148  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7238: real time      0.7296
    SETDIJ:  cpu time      1.2457: real time      1.2511
    TRIAL :  cpu time     40.2445: real time     40.5886
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.3305: real time     42.6875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9359042E-04  (-0.7341043E-04)
 number of electron      15.0000000 magnetization      -0.0008718
 augmentation part       -0.0022817 magnetization      -0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.72505544
  -exchange      EXHF   =        33.41503334
  -V(xc)+E(xc)   XCENC  =       -83.51935298
  PAW double counting   =    102100.18398371  -101999.23694703
  entropy T*S    EENTRO =        -0.01060133
  eigenvalues    EBANDS =       -36.00246789
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13983921 eV

  energy without entropy =      -14.12923788  energy(sigma->0) =      -14.13630543
  exchange ACFDT corr.  =        -0.01129663  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7282
    SETDIJ:  cpu time      1.2440: real time      1.2499
    TRIAL :  cpu time     40.2717: real time     40.6172
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.3554: real time     42.7135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6146079E-04  (-0.5160136E-04)
 number of electron      15.0000000 magnetization      -0.0008840
 augmentation part       -0.0022047 magnetization      -0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.68238642
  -exchange      EXHF   =        33.41472047
  -V(xc)+E(xc)   XCENC  =       -83.51944267
  PAW double counting   =    102291.93866810  -102190.99162849
  entropy T*S    EENTRO =        -0.01055737
  eigenvalues    EBANDS =       -36.04484566
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13990067 eV

  energy without entropy =      -14.12934330  energy(sigma->0) =      -14.13638155
  exchange ACFDT corr.  =        -0.01123778  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7290
    SETDIJ:  cpu time      1.2388: real time      1.2446
    TRIAL :  cpu time     40.2432: real time     40.5891
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1136: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time     42.3205: real time     42.6793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4495392E-04  (-0.3728110E-04)
 number of electron      15.0000000 magnetization      -0.0008958
 augmentation part       -0.0021449 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.68584094
  -exchange      EXHF   =        33.41459905
  -V(xc)+E(xc)   XCENC  =       -83.51947090
  PAW double counting   =    102449.09504867  -102348.14806286
  entropy T*S    EENTRO =        -0.01051652
  eigenvalues    EBANDS =       -36.04127662
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13994562 eV

  energy without entropy =      -14.12942911  energy(sigma->0) =      -14.13644012
  exchange ACFDT corr.  =        -0.01118285  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2419: real time      1.2481
    TRIAL :  cpu time     40.3170: real time     40.6629
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.3982: real time     42.7571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3262311E-04  (-0.2642670E-04)
 number of electron      15.0000000 magnetization      -0.0009074
 augmentation part       -0.0020988 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.70709237
  -exchange      EXHF   =        33.41459841
  -V(xc)+E(xc)   XCENC  =       -83.51946591
  PAW double counting   =    102575.06718331  -102474.12017771
  entropy T*S    EENTRO =        -0.01047951
  eigenvalues    EBANDS =       -36.02012281
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13997825 eV

  energy without entropy =      -14.12949874  energy(sigma->0) =      -14.13648508
  exchange ACFDT corr.  =        -0.01113227  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7285
    SETDIJ:  cpu time      1.2455: real time      1.2514
    TRIAL :  cpu time     40.2845: real time     40.6296
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1155: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time     42.3697: real time     42.7280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2352723E-04  (-0.1918175E-04)
 number of electron      15.0000000 magnetization      -0.0009187
 augmentation part       -0.0020628 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.71468380
  -exchange      EXHF   =        33.41459873
  -V(xc)+E(xc)   XCENC  =       -83.51947033
  PAW double counting   =    102674.97773427  -102574.03077088
  entropy T*S    EENTRO =        -0.01044666
  eigenvalues    EBANDS =       -36.01254559
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14000177 eV

  energy without entropy =      -14.12955512  energy(sigma->0) =      -14.13651956
  exchange ACFDT corr.  =        -0.01108702  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7297
    SETDIJ:  cpu time      1.2473: real time      1.2528
    TRIAL :  cpu time     40.3067: real time     40.6474
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     42.3936: real time     42.7472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1723015E-04  (-0.1406094E-04)
 number of electron      15.0000000 magnetization      -0.0009298
 augmentation part       -0.0020338 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.70844681
  -exchange      EXHF   =        33.41456500
  -V(xc)+E(xc)   XCENC  =       -83.51949077
  PAW double counting   =    102754.24457284  -102653.29760623
  entropy T*S    EENTRO =        -0.01041751
  eigenvalues    EBANDS =       -36.01878171
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14001900 eV

  energy without entropy =      -14.12960149  energy(sigma->0) =      -14.13654650
  exchange ACFDT corr.  =        -0.01104722  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.7219: real time      0.7278
    SETDIJ:  cpu time      1.2428: real time      1.2484
    TRIAL :  cpu time     40.3720: real time     40.7168
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.4528: real time     42.8102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1265283E-04  (-0.1047110E-04)
 number of electron      15.0000000 magnetization      -0.0009407
 augmentation part       -0.0020097 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.70301849
  -exchange      EXHF   =        33.41452127
  -V(xc)+E(xc)   XCENC  =       -83.51951341
  PAW double counting   =    102817.70799094  -102716.76105611
  entropy T*S    EENTRO =        -0.01039140
  eigenvalues    EBANDS =       -36.02415369
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14003166 eV

  energy without entropy =      -14.12964026  energy(sigma->0) =      -14.13656786
  exchange ACFDT corr.  =        -0.01101200  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7289
    SETDIJ:  cpu time      1.2445: real time      1.2500
    TRIAL :  cpu time     40.4545: real time     40.8013
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.5676: real time     40.9083
    CHARGE:  cpu time      0.1142: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time     83.1057: real time     83.8057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9474519E-05  (-0.7888183E-05)
 number of electron      15.0000000 magnetization      -0.0009516
 augmentation part       -0.0019890 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       415.17423109
  -Hartree energ DENC   =      -712.70426747
  -exchange      EXHF   =        33.41445059
  -V(xc)+E(xc)   XCENC  =       -83.51953010
  PAW double counting   =    102869.57840006  -102768.63149457
  entropy T*S    EENTRO =        -0.01036788
  eigenvalues    EBANDS =       -36.02285732
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14004113 eV

  energy without entropy =      -14.12967325  energy(sigma->0) =      -14.13658517
  exchange ACFDT corr.  =        -0.01098047  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.2518


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8049       2 -69.8665       3 -69.7080       4 -69.8630       5 -69.7978
 
 
 
 E-fermi :   3.3680     XC(G=0):  -5.1064     alpha+bet : -8.9779

 Fermi energy:         3.3679814344

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9618      1.00000
      2     -10.0926      1.00000
      3      -8.6400      1.00000
      4      -6.7254      1.00000
      5      -4.2921      1.00000
      6      -1.5569      1.00000
      7       1.6451      1.00000
      8       4.7108     -0.00000
      9       5.4282     -0.00000
     10       7.9415     -0.00000
     11       8.0323     -0.00000
     12      11.9126      0.00000
     13      12.2147      0.00000
     14      15.9916      0.00000
     15      16.0054      0.00000
     16      16.0290      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1285      1.00000
      2      -9.2574      1.00000
      3      -7.8014      1.00000
      4      -5.8750      1.00000
      5      -3.4259      1.00000
      6      -0.7096      1.00000
      7       2.4915      1.00000
      8       5.4230     -0.00000
      9       6.1209     -0.00000
     10       8.4828     -0.00000
     11       8.6567     -0.00000
     12       9.6553      0.00000
     13      10.1567      0.00000
     14      11.3400      0.00000
     15      12.5278      0.00000
     16      12.7792      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.1285      1.00000
      2      -9.2574      1.00000
      3      -7.8014      1.00000
      4      -5.8750      1.00000
      5      -3.4259      1.00000
      6      -0.7096      1.00000
      7       2.4915      1.00000
      8       5.4231     -0.00000
      9       6.1209     -0.00000
     10       8.4828     -0.00000
     11       8.6567     -0.00000
     12       9.6553      0.00000
     13      10.1567      0.00000
     14      11.3400      0.00000
     15      12.5344      0.00000
     16      12.8118      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.1285      1.00000
      2      -9.2574      1.00000
      3      -7.8014      1.00000
      4      -5.8750      1.00000
      5      -3.4259      1.00000
      6      -0.7096      1.00000
      7       2.4915      1.00000
      8       5.4231     -0.00000
      9       6.1209     -0.00000
     10       8.4828     -0.00000
     11       8.6567     -0.00000
     12       9.6553      0.00000
     13      10.1568      0.00000
     14      11.3400      0.00000
     15      12.5281      0.00000
     16      12.7940      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6262      1.00000
      2      -6.7481      1.00000
      3      -5.2837      1.00000
      4      -3.3283      1.00000
      5      -0.8820      1.00000
      6       1.6120      1.00000
      7       2.4495      1.00000
      8       3.3897      0.40126
      9       4.7375     -0.00000
     10       5.1649     -0.00000
     11       6.5600     -0.00000
     12       7.7352     -0.00000
     13       8.2291     -0.00000
     14       8.7493     -0.00000
     15      10.5371      0.00000
     16      10.8642      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.6262      1.00000
      2      -6.7481      1.00000
      3      -5.2837      1.00000
      4      -3.3283      1.00000
      5      -0.8820      1.00000
      6       1.6120      1.00000
      7       2.4495      1.00000
      8       3.3898      0.40075
      9       4.7375     -0.00000
     10       5.1649     -0.00000
     11       6.5600     -0.00000
     12       7.7352     -0.00000
     13       8.2291     -0.00000
     14       8.7493     -0.00000
     15      10.5369      0.00000
     16      10.8667      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.6262      1.00000
      2      -6.7481      1.00000
      3      -5.2837      1.00000
      4      -3.3283      1.00000
      5      -0.8820      1.00000
      6       1.6120      1.00000
      7       2.4495      1.00000
      8       3.3898      0.40052
      9       4.7375     -0.00000
     10       5.1649     -0.00000
     11       6.5600     -0.00000
     12       7.7352     -0.00000
     13       8.2291     -0.00000
     14       8.7493     -0.00000
     15      10.5370      0.00000
     16      10.8740      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4543      1.00000
      2      -3.4406      1.00000
      3      -2.5773      1.00000
      4      -2.5595      1.00000
      5      -1.3503      1.00000
      6      -0.9486      1.00000
      7       0.6817      1.00000
      8       1.4337      1.00000
      9       3.4425      0.21896
     10       3.5706     -0.02619
     11       5.7310     -0.00000
     12       6.0651     -0.00000
     13       8.4482     -0.00000
     14       8.9111      0.00000
     15      10.2032      0.00000
     16      10.5731      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4543      1.00000
      2      -3.4406      1.00000
      3      -2.5772      1.00000
      4      -2.5594      1.00000
      5      -1.3503      1.00000
      6      -0.9486      1.00000
      7       0.6817      1.00000
      8       1.4337      1.00000
      9       3.4425      0.21880
     10       3.5706     -0.02620
     11       5.7310     -0.00000
     12       6.0651     -0.00000
     13       8.4482     -0.00000
     14       8.9111      0.00000
     15      10.2031      0.00000
     16      10.5746      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4542      1.00000
      2      -3.4406      1.00000
      3      -2.5772      1.00000
      4      -2.5594      1.00000
      5      -1.3503      1.00000
      6      -0.9485      1.00000
      7       0.6817      1.00000
      8       1.4337      1.00000
      9       3.4425      0.21893
     10       3.5707     -0.02621
     11       5.7310     -0.00000
     12       6.0651     -0.00000
     13       8.4482     -0.00000
     14       8.9111      0.00000
     15      10.2033      0.00000
     16      10.5732      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4601      1.00000
      2      -7.5853      1.00000
      3      -6.1239      1.00000
      4      -4.1746      1.00000
      5      -1.7129      1.00000
      6       0.9598      1.00000
      7       3.9942     -0.00004
      8       5.9847     -0.00000
      9       6.4256     -0.00000
     10       7.1319     -0.00000
     11       7.3391     -0.00000
     12       7.3707     -0.00000
     13       7.6075     -0.00000
     14       8.3222     -0.00000
     15       8.7040     -0.00000
     16      10.0746      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4601      1.00000
      2      -7.5853      1.00000
      3      -6.1239      1.00000
      4      -4.1746      1.00000
      5      -1.7129      1.00000
      6       0.9598      1.00000
      7       3.9942     -0.00004
      8       5.9847     -0.00000
      9       6.4256     -0.00000
     10       7.1320     -0.00000
     11       7.3391     -0.00000
     12       7.3708     -0.00000
     13       7.6075     -0.00000
     14       8.3222     -0.00000
     15       8.7040     -0.00000
     16      10.0813      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4601      1.00000
      2      -7.5853      1.00000
      3      -6.1239      1.00000
      4      -4.1746      1.00000
      5      -1.7129      1.00000
      6       0.9598      1.00000
      7       3.9942     -0.00004
      8       5.9847     -0.00000
      9       6.4256     -0.00000
     10       7.1319     -0.00000
     11       7.3391     -0.00000
     12       7.3708     -0.00000
     13       7.6075     -0.00000
     14       8.3222     -0.00000
     15       8.7040     -0.00000
     16      10.0901      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.1093      1.00000
      2      -4.2322      1.00000
      3      -2.7792      1.00000
      4      -0.8593      1.00000
      5      -0.1163      1.00000
      6       0.6310      1.00000
      7       1.6953      1.00000
      8       2.5372      1.00000
      9       4.1045     -0.00000
     10       4.3197     -0.00000
     11       4.8601     -0.00000
     12       5.6705     -0.00000
     13       6.6206     -0.00000
     14       7.3738     -0.00000
     15       7.5620     -0.00000
     16       8.8734      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1093      1.00000
      2      -4.2322      1.00000
      3      -2.7792      1.00000
      4      -0.8593      1.00000
      5      -0.1163      1.00000
      6       0.6310      1.00000
      7       1.6953      1.00000
      8       2.5372      1.00000
      9       4.1045     -0.00000
     10       4.3197     -0.00000
     11       4.8601     -0.00000
     12       5.6705     -0.00000
     13       6.6206     -0.00000
     14       7.3738     -0.00000
     15       7.5620     -0.00000
     16       8.8756      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.1093      1.00000
      2      -4.2322      1.00000
      3      -2.7792      1.00000
      4      -0.8593      1.00000
      5      -0.1162      1.00000
      6       0.6310      1.00000
      7       1.6953      1.00000
      8       2.5372      1.00000
      9       4.1045     -0.00000
     10       4.3197     -0.00000
     11       4.8601     -0.00000
     12       5.6705     -0.00000
     13       6.6206     -0.00000
     14       7.3738     -0.00000
     15       7.5620     -0.00000
     16       8.9159      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.1093      1.00000
      2      -4.2322      1.00000
      3      -2.7792      1.00000
      4      -0.8593      1.00000
      5      -0.1163      1.00000
      6       0.6310      1.00000
      7       1.6953      1.00000
      8       2.5372      1.00000
      9       4.1045     -0.00000
     10       4.3197     -0.00000
     11       4.8601     -0.00000
     12       5.6705     -0.00000
     13       6.6206     -0.00000
     14       7.3738     -0.00000
     15       7.5620     -0.00000
     16       8.8688      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1093      1.00000
      2      -4.2321      1.00000
      3      -2.7792      1.00000
      4      -0.8593      1.00000
      5      -0.1162      1.00000
      6       0.6310      1.00000
      7       1.6953      1.00000
      8       2.5372      1.00000
      9       4.1045     -0.00000
     10       4.3197     -0.00000
     11       4.8601     -0.00000
     12       5.6705     -0.00000
     13       6.6206     -0.00000
     14       7.3738     -0.00000
     15       7.5620     -0.00000
     16       8.9139      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.1093      1.00000
      2      -4.2322      1.00000
      3      -2.7792      1.00000
      4      -0.8593      1.00000
      5      -0.1162      1.00000
      6       0.6310      1.00000
      7       1.6953      1.00000
      8       2.5372      1.00000
      9       4.1045     -0.00000
     10       4.3197     -0.00000
     11       4.8601     -0.00000
     12       5.6705     -0.00000
     13       6.6206     -0.00000
     14       7.3738     -0.00000
     15       7.5620     -0.00000
     16       8.9241      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9155      1.00000
      2      -0.8974      1.00000
      3      -0.8716      1.00000
      4      -0.1051      1.00000
      5      -0.0622      1.00000
      6      -0.0463      1.00000
      7       1.0243      1.00000
      8       1.0310      1.00000
      9       1.7349      1.00000
     10       2.6983      1.00001
     11       4.1390     -0.00000
     12       4.1520     -0.00000
     13       6.0162     -0.00000
     14       6.0407     -0.00000
     15       6.0493     -0.00000
     16       8.0792     -0.00000
 Fermi energy:         3.3679814344

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9621      1.00000
      2     -10.0931      1.00000
      3      -8.6403      1.00000
      4      -6.7257      1.00000
      5      -4.2925      1.00000
      6      -1.5573      1.00000
      7       1.6448      1.00000
      8       4.7105     -0.00000
      9       5.4281     -0.00000
     10       7.9414     -0.00000
     11       8.0321     -0.00000
     12      11.9124      0.00000
     13      12.2145      0.00000
     14      15.9845      0.00000
     15      16.0014      0.00000
     16      16.0482      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.1288      1.00000
      2      -9.2579      1.00000
      3      -7.8018      1.00000
      4      -5.8754      1.00000
      5      -3.4264      1.00000
      6      -0.7100      1.00000
      7       2.4912      1.00000
      8       5.4228     -0.00000
      9       6.1208     -0.00000
     10       8.4826     -0.00000
     11       8.6566     -0.00000
     12       9.6550      0.00000
     13      10.1561      0.00000
     14      11.3397      0.00000
     15      12.5276      0.00000
     16      12.8071      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.1288      1.00000
      2      -9.2579      1.00000
      3      -7.8018      1.00000
      4      -5.8754      1.00000
      5      -3.4264      1.00000
      6      -0.7100      1.00000
      7       2.4912      1.00000
      8       5.4228     -0.00000
      9       6.1208     -0.00000
     10       8.4826     -0.00000
     11       8.6566     -0.00000
     12       9.6550      0.00000
     13      10.1561      0.00000
     14      11.3396      0.00000
     15      12.5278      0.00000
     16      12.7974      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.1288      1.00000
      2      -9.2579      1.00000
      3      -7.8018      1.00000
      4      -5.8754      1.00000
      5      -3.4264      1.00000
      6      -0.7100      1.00000
      7       2.4912      1.00000
      8       5.4228     -0.00000
      9       6.1208     -0.00000
     10       8.4826     -0.00000
     11       8.6566     -0.00000
     12       9.6550      0.00000
     13      10.1561      0.00000
     14      11.3396      0.00000
     15      12.5277      0.00000
     16      12.8088      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6266      1.00000
      2      -6.7487      1.00000
      3      -5.2840      1.00000
      4      -3.3287      1.00000
      5      -0.8825      1.00000
      6       1.6116      1.00000
      7       2.4490      1.00000
      8       3.3887      0.40472
      9       4.7370     -0.00000
     10       5.1647     -0.00000
     11       6.5596     -0.00000
     12       7.7350     -0.00000
     13       8.2290     -0.00000
     14       8.7488     -0.00000
     15      10.5370      0.00000
     16      10.8705      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.6266      1.00000
      2      -6.7487      1.00000
      3      -5.2840      1.00000
      4      -3.3286      1.00000
      5      -0.8825      1.00000
      6       1.6116      1.00000
      7       2.4490      1.00000
      8       3.3887      0.40487
      9       4.7370     -0.00000
     10       5.1647     -0.00000
     11       6.5596     -0.00000
     12       7.7350     -0.00000
     13       8.2290     -0.00000
     14       8.7488     -0.00000
     15      10.5365      0.00000
     16      10.8663      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.6266      1.00000
      2      -6.7487      1.00000
      3      -5.2840      1.00000
      4      -3.3286      1.00000
      5      -0.8825      1.00000
      6       1.6116      1.00000
      7       2.4490      1.00000
      8       3.3887      0.40478
      9       4.7370     -0.00000
     10       5.1647     -0.00000
     11       6.5596     -0.00000
     12       7.7350     -0.00000
     13       8.2290     -0.00000
     14       8.7489     -0.00000
     15      10.5366      0.00000
     16      10.8697      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.4547      1.00000
      2      -3.4410      1.00000
      3      -2.5781      1.00000
      4      -2.5601      1.00000
      5      -1.3507      1.00000
      6      -0.9489      1.00000
      7       0.6815      1.00000
      8       1.4331      1.00000
      9       3.4415      0.22232
     10       3.5703     -0.02603
     11       5.7305     -0.00000
     12       6.0648     -0.00000
     13       8.4478     -0.00000
     14       8.9109      0.00000
     15      10.2030      0.00000
     16      10.5733      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4547      1.00000
      2      -3.4410      1.00000
      3      -2.5781      1.00000
      4      -2.5601      1.00000
      5      -1.3507      1.00000
      6      -0.9489      1.00000
      7       0.6815      1.00000
      8       1.4331      1.00000
      9       3.4416      0.22222
     10       3.5703     -0.02603
     11       5.7305     -0.00000
     12       6.0648     -0.00000
     13       8.4478     -0.00000
     14       8.9109      0.00000
     15      10.2031      0.00000
     16      10.5728      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.4547      1.00000
      2      -3.4410      1.00000
      3      -2.5781      1.00000
      4      -2.5601      1.00000
      5      -1.3507      1.00000
      6      -0.9489      1.00000
      7       0.6815      1.00000
      8       1.4331      1.00000
      9       3.4416      0.22221
     10       3.5703     -0.02604
     11       5.7305     -0.00000
     12       6.0648     -0.00000
     13       8.4478     -0.00000
     14       8.9109      0.00000
     15      10.2031      0.00000
     16      10.5728      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4605      1.00000
      2      -7.5858      1.00000
      3      -6.1242      1.00000
      4      -4.1749      1.00000
      5      -1.7135      1.00000
      6       0.9594      1.00000
      7       3.9939     -0.00004
      8       5.9843     -0.00000
      9       6.4251     -0.00000
     10       7.1313     -0.00000
     11       7.3389     -0.00000
     12       7.3701     -0.00000
     13       7.6074     -0.00000
     14       8.3218     -0.00000
     15       8.7037     -0.00000
     16      10.0925      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.4605      1.00000
      2      -7.5858      1.00000
      3      -6.1242      1.00000
      4      -4.1749      1.00000
      5      -1.7135      1.00000
      6       0.9594      1.00000
      7       3.9939     -0.00004
      8       5.9843     -0.00000
      9       6.4251     -0.00000
     10       7.1313     -0.00000
     11       7.3389     -0.00000
     12       7.3701     -0.00000
     13       7.6074     -0.00000
     14       8.3218     -0.00000
     15       8.7037     -0.00000
     16      10.0988      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.4605      1.00000
      2      -7.5858      1.00000
      3      -6.1242      1.00000
      4      -4.1749      1.00000
      5      -1.7135      1.00000
      6       0.9594      1.00000
      7       3.9939     -0.00004
      8       5.9843     -0.00000
      9       6.4251     -0.00000
     10       7.1313     -0.00000
     11       7.3389     -0.00000
     12       7.3701     -0.00000
     13       7.6074     -0.00000
     14       8.3218     -0.00000
     15       8.7037     -0.00000
     16      10.0793      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.1097      1.00000
      2      -4.2328      1.00000
      3      -2.7795      1.00000
      4      -0.8597      1.00000
      5      -0.1167      1.00000
      6       0.6303      1.00000
      7       1.6948      1.00000
      8       2.5367      1.00000
      9       4.1040     -0.00000
     10       4.3195     -0.00000
     11       4.8597     -0.00000
     12       5.6700     -0.00000
     13       6.6201     -0.00000
     14       7.3734     -0.00000
     15       7.5617     -0.00000
     16       8.8664      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1097      1.00000
      2      -4.2328      1.00000
      3      -2.7795      1.00000
      4      -0.8597      1.00000
      5      -0.1167      1.00000
      6       0.6303      1.00000
      7       1.6948      1.00000
      8       2.5367      1.00000
      9       4.1040     -0.00000
     10       4.3194     -0.00000
     11       4.8598     -0.00000
     12       5.6700     -0.00000
     13       6.6201     -0.00000
     14       7.3734     -0.00000
     15       7.5617     -0.00000
     16       8.8551      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.1097      1.00000
      2      -4.2328      1.00000
      3      -2.7795      1.00000
      4      -0.8597      1.00000
      5      -0.1167      1.00000
      6       0.6303      1.00000
      7       1.6948      1.00000
      8       2.5367      1.00000
      9       4.1041     -0.00000
     10       4.3195     -0.00000
     11       4.8598     -0.00000
     12       5.6700     -0.00000
     13       6.6201     -0.00000
     14       7.3734     -0.00000
     15       7.5617     -0.00000
     16       8.8811      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.1097      1.00000
      2      -4.2328      1.00000
      3      -2.7795      1.00000
      4      -0.8597      1.00000
      5      -0.1167      1.00000
      6       0.6303      1.00000
      7       1.6948      1.00000
      8       2.5367      1.00000
      9       4.1040     -0.00000
     10       4.3195     -0.00000
     11       4.8598     -0.00000
     12       5.6700     -0.00000
     13       6.6201     -0.00000
     14       7.3734     -0.00000
     15       7.5617     -0.00000
     16       8.9017      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.1097      1.00000
      2      -4.2328      1.00000
      3      -2.7795      1.00000
      4      -0.8597      1.00000
      5      -0.1167      1.00000
      6       0.6303      1.00000
      7       1.6948      1.00000
      8       2.5367      1.00000
      9       4.1040     -0.00000
     10       4.3195     -0.00000
     11       4.8597     -0.00000
     12       5.6700     -0.00000
     13       6.6201     -0.00000
     14       7.3734     -0.00000
     15       7.5617     -0.00000
     16       8.8644      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.1097      1.00000
      2      -4.2328      1.00000
      3      -2.7795      1.00000
      4      -0.8597      1.00000
      5      -0.1167      1.00000
      6       0.6303      1.00000
      7       1.6948      1.00000
      8       2.5367      1.00000
      9       4.1040     -0.00000
     10       4.3194     -0.00000
     11       4.8598     -0.00000
     12       5.6700     -0.00000
     13       6.6201     -0.00000
     14       7.3734     -0.00000
     15       7.5617     -0.00000
     16       8.9017      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.9159      1.00000
      2      -0.8978      1.00000
      3      -0.8718      1.00000
      4      -0.1056      1.00000
      5      -0.0629      1.00000
      6      -0.0469      1.00000
      7       1.0239      1.00000
      8       1.0307      1.00000
      9       1.7347      1.00000
     10       2.6982      1.00001
     11       4.1386     -0.00000
     12       4.1514     -0.00000
     13       6.0156     -0.00000
     14       6.0401     -0.00000
     15       6.0490     -0.00000
     16       8.0832     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.764  23.490  -0.000  -0.004   0.000  -0.000  -0.012   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.007  -0.012   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.764  23.490  -0.000  -0.004  -0.000  -0.000  -0.012  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.004   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.007  -0.012   0.000   5.469   0.000   0.000  15.766  -0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.797 -62.377  -0.000  -0.029  -0.000   0.000  -0.032   0.000
-62.377  33.314   0.000   0.007  -0.000  -0.000   0.019  -0.000
 -0.000   0.000   2.097  -0.000  -0.000  -0.325   0.000   0.000
 -0.029   0.007  -0.000   1.662   0.000   0.000  -0.256  -0.000
 -0.000  -0.000  -0.000   0.000   2.097   0.000  -0.000  -0.325
  0.000  -0.000  -0.325   0.000   0.000   0.051  -0.000  -0.000
 -0.032   0.019   0.000  -0.256  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.325  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.009   0.005  -0.000   0.001   0.000   0.000  -0.000  -0.000
  0.005  -0.003   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     35.1654: real time     35.4151
    FORNL :  cpu time      0.3836: real time      0.3884
    FORCOR:  cpu time      1.9603: real time      1.9715
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.332E-04 0.244E-04 0.184E+03   0.436E-13 0.276E-13 -.182E+03   0.284E-04 -.253E-04 -.135E+01
   0.353E-04 -.275E-04 0.911E+02   -.342E-14 0.204E-14 -.919E+02   -.525E-04 0.287E-04 0.709E+00
   0.429E-05 0.463E-05 0.599E+00   -.138E-12 -.808E-13 -.569E+00   0.791E-05 -.130E-04 -.293E-01
   -.319E-04 0.344E-04 -.901E+02   0.138E-12 0.800E-13 0.910E+02   0.403E-05 -.327E-04 -.901E+00
   -.107E-03 0.438E-04 -.185E+03   -.494E-13 -.257E-13 0.184E+03   0.125E-03 -.516E-04 0.155E+01
 -----------------------------------------------------------------------------------------------
   -.139E-03 0.841E-04 0.204E-01   -.971E-14 0.313E-14 0.000E+00   0.113E-03 -.939E-04 -.202E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001      0.000002      0.036185
      0.00000      0.00000      2.33311        -0.000012      0.000003     -0.157174
      1.42873      0.82488      4.66621         0.000016     -0.000006      0.002069
      2.85746      1.64976      6.99617        -0.000023      0.000005      0.018503
      0.00000      0.00000      9.28718         0.000021     -0.000005      0.100417
 -----------------------------------------------------------------------------------
    total drift:                               -0.000023     -0.000013     -0.000927


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14004113 eV

  energy  without entropy=      -14.12967325  energy(sigma->0) =      -14.13658517
 
 d Force =-0.8377552E-02[-0.117E-01,-0.509E-02]  d Energy =-0.7810602E-02-0.567E-03
 d Force =-0.2386290E+02[-0.241E+02,-0.236E+02]  d Ewald  =-0.2386304E+02 0.147E-03


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


    POTLOK:  cpu time      1.9717: real time      1.9831


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.503E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  43.4707
 eigenvalue spectrum of G is 43.4707


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


    WAVPRE:  cpu time      0.0060: real time      0.0629
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9686: real time      1.9814
    EDDIAG:  cpu time     41.0137: real time     41.3563
    CHARGE:  cpu time      0.1160: real time      0.1171
 writing wavefunctions
     LOOP+:  cpu time   1011.0915: real time   1020.0715


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


    POTLOK:  cpu time      0.7233: real time      0.7292
    SETDIJ:  cpu time      1.2345: real time      1.2403
    TRIAL :  cpu time     40.6859: real time     41.0355
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.7641: real time     43.1273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1048492E+01  (-0.1397741E+01)
 number of electron      15.0000000 magnetization      -0.0006220
 augmentation part       -0.0162435 magnetization       0.0000134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -687.63825259
  -exchange      EXHF   =        33.29123581
  -V(xc)+E(xc)   XCENC  =       -83.55561781
  PAW double counting   =     89969.70450572   -89868.73930977
  entropy T*S    EENTRO =        -0.00750086
  eigenvalues    EBANDS =       -17.38415249
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.09153983 eV

  energy without entropy =      -13.08403897  energy(sigma->0) =      -13.08903954
  exchange ACFDT corr.  =        -0.00911352  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7237: real time      0.7296
    SETDIJ:  cpu time      1.2343: real time      1.2407
    TRIAL :  cpu time     40.2254: real time     40.5703
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time     42.3004: real time     42.6587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4104466E+00  (-0.7533414E+00)
 number of electron      15.0000000 magnetization      -0.0004366
 augmentation part       -0.0147032 magnetization       0.0000323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -672.92233672
  -exchange      EXHF   =        33.22550535
  -V(xc)+E(xc)   XCENC  =       -83.58300792
  PAW double counting   =     88589.51715976   -88488.55054743
  entropy T*S    EENTRO =        -0.00459641
  eigenvalues    EBANDS =       -32.42020151
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.50198644 eV

  energy without entropy =      -13.49739003  energy(sigma->0) =      -13.50045431
  exchange ACFDT corr.  =        -0.08234431  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7292
    SETDIJ:  cpu time      1.2344: real time      1.2403
    TRIAL :  cpu time     40.5601: real time     40.9051
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.6366: real time     42.9946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3927991E+00  (-0.1685556E+00)
 number of electron      15.0000000 magnetization      -0.0003601
 augmentation part       -0.0133179 magnetization       0.0000449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -664.18757277
  -exchange      EXHF   =        33.17897489
  -V(xc)+E(xc)   XCENC  =       -83.60230211
  PAW double counting   =     88544.19233469   -88443.22619483
  entropy T*S    EENTRO =        -0.00384762
  eigenvalues    EBANDS =       -41.48437191
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89478555 eV

  energy without entropy =      -13.89093792  energy(sigma->0) =      -13.89350301
  exchange ACFDT corr.  =        -0.00566794  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7233: real time      0.7291
    SETDIJ:  cpu time      1.2363: real time      1.2418
    TRIAL :  cpu time     40.5117: real time     40.8561
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.5897: real time     42.9465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7961915E-01  (-0.2389596E+00)
 number of electron      15.0000000 magnetization      -0.0003364
 augmentation part       -0.0123383 magnetization       0.0000458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -667.30764148
  -exchange      EXHF   =        33.17591325
  -V(xc)+E(xc)   XCENC  =       -83.60448452
  PAW double counting   =     89009.05560812   -88908.09141037
  entropy T*S    EENTRO =        -0.00477152
  eigenvalues    EBANDS =       -38.43748496
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.97440470 eV

  energy without entropy =      -13.96963318  energy(sigma->0) =      -13.97281419
  exchange ACFDT corr.  =        -0.00753313  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7227: real time      0.7287
    SETDIJ:  cpu time      1.2384: real time      1.2438
    TRIAL :  cpu time     40.7634: real time     41.1111
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1162: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.8424: real time     43.2026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8411517E-01  (-0.6225889E-01)
 number of electron      15.0000000 magnetization      -0.0003145
 augmentation part       -0.0114488 magnetization       0.0000383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -672.50734002
  -exchange      EXHF   =        33.18789205
  -V(xc)+E(xc)   XCENC  =       -83.60075982
  PAW double counting   =     89556.05201689   -89455.09015814
  entropy T*S    EENTRO =        -0.00448468
  eigenvalues    EBANDS =       -33.33434220
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.05851987 eV

  energy without entropy =      -14.05403519  energy(sigma->0) =      -14.05702497
  exchange ACFDT corr.  =        -0.01338071  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7298
    SETDIJ:  cpu time      1.2377: real time      1.2436
    TRIAL :  cpu time     40.2278: real time     40.5717
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.3077: real time     42.6646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4470063E-01  (-0.4225471E-01)
 number of electron      15.0000000 magnetization      -0.0002907
 augmentation part       -0.0106432 magnetization       0.0000267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -673.07192337
  -exchange      EXHF   =        33.19641121
  -V(xc)+E(xc)   XCENC  =       -83.59888328
  PAW double counting   =     90614.31185718   -90513.35247790
  entropy T*S    EENTRO =        -0.00379505
  eigenvalues    EBANDS =       -32.82266255
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.10322050 eV

  energy without entropy =      -14.09942545  energy(sigma->0) =      -14.10195549
  exchange ACFDT corr.  =        -0.00538726  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7280
    SETDIJ:  cpu time      1.2344: real time      1.2401
    TRIAL :  cpu time     39.8396: real time     40.1864
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1132: real time      0.1143
    --------------------------------------------
      LOOP:  cpu time     41.9110: real time     42.2704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217343E-01  (-0.3225324E-01)
 number of electron      15.0000000 magnetization      -0.0002643
 augmentation part       -0.0099126 magnetization       0.0000144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -670.99570843
  -exchange      EXHF   =        33.19850696
  -V(xc)+E(xc)   XCENC  =       -83.59921471
  PAW double counting   =     91825.72540483   -91724.76745131
  entropy T*S    EENTRO =        -0.00357210
  eigenvalues    EBANDS =       -34.91207913
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.11539393 eV

  energy without entropy =      -14.11182183  energy(sigma->0) =      -14.11420323
  exchange ACFDT corr.  =        -0.00486571  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7293
    SETDIJ:  cpu time      1.2335: real time      1.2396
    TRIAL :  cpu time     39.5016: real time     39.8408
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1143: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     41.5753: real time     41.9276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1482407E-01  (-0.9148232E-02)
 number of electron      15.0000000 magnetization      -0.0002443
 augmentation part       -0.0091675 magnetization       0.0000067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -670.24658326
  -exchange      EXHF   =        33.19991114
  -V(xc)+E(xc)   XCENC  =       -83.59905386
  PAW double counting   =     92961.26492399   -92860.30745864
  entropy T*S    EENTRO =        -0.00335072
  eigenvalues    EBANDS =       -35.67732818
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13021800 eV

  energy without entropy =      -14.12686729  energy(sigma->0) =      -14.12910110
  exchange ACFDT corr.  =        -0.00469617  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7282
    SETDIJ:  cpu time      1.2351: real time      1.2403
    TRIAL :  cpu time     39.9289: real time     40.2695
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1136: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time     42.0018: real time     42.3546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7170508E-02  (-0.1010509E-01)
 number of electron      15.0000000 magnetization      -0.0002450
 augmentation part       -0.0084462 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.20012042
  -exchange      EXHF   =        33.20331644
  -V(xc)+E(xc)   XCENC  =       -83.59791028
  PAW double counting   =     94191.71006138   -94090.75287368
  entropy T*S    EENTRO =        -0.00302775
  eigenvalues    EBANDS =       -34.73545413
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13738851 eV

  energy without entropy =      -14.13436076  energy(sigma->0) =      -14.13637926
  exchange ACFDT corr.  =        -0.00453349  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7296
    SETDIJ:  cpu time      1.2356: real time      1.2411
    TRIAL :  cpu time     39.8411: real time     40.1838
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1140: real time      0.1151
    --------------------------------------------
      LOOP:  cpu time     41.9165: real time     42.2718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4094256E-02  (-0.5262907E-02)
 number of electron      15.0000000 magnetization      -0.0002138
 augmentation part       -0.0078141 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -672.02827752
  -exchange      EXHF   =        33.20494443
  -V(xc)+E(xc)   XCENC  =       -83.59741212
  PAW double counting   =     95406.97914270   -95306.02203268
  entropy T*S    EENTRO =        -0.00274748
  eigenvalues    EBANDS =       -33.91376273
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14148277 eV

  energy without entropy =      -14.13873528  energy(sigma->0) =      -14.14056694
  exchange ACFDT corr.  =        -0.00430402  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7297
    SETDIJ:  cpu time      1.2361: real time      1.2414
    TRIAL :  cpu time     39.5238: real time     39.8641
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     41.6004: real time     41.9531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3558292E-02  (-0.2054497E-02)
 number of electron      15.0000000 magnetization      -0.0001903
 augmentation part       -0.0072689 magnetization       0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.84412291
  -exchange      EXHF   =        33.20318314
  -V(xc)+E(xc)   XCENC  =       -83.59815255
  PAW double counting   =     96457.80360251   -96356.84649146
  entropy T*S    EENTRO =        -0.00244952
  eigenvalues    EBANDS =       -34.09925520
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14504106 eV

  energy without entropy =      -14.14259154  energy(sigma->0) =      -14.14422455
  exchange ACFDT corr.  =        -0.00410923  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7227: real time      0.7286
    SETDIJ:  cpu time      1.2357: real time      1.2411
    TRIAL :  cpu time     39.8580: real time     40.1991
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1133: real time      0.1144
    --------------------------------------------
      LOOP:  cpu time     41.9313: real time     42.2849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1320018E-02  (-0.1840688E-02)
 number of electron      15.0000000 magnetization      -0.0001805
 augmentation part       -0.0067975 magnetization       0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.25748295
  -exchange      EXHF   =        33.20105650
  -V(xc)+E(xc)   XCENC  =       -83.59914155
  PAW double counting   =     97398.01459202   -97297.05769266
  entropy T*S    EENTRO =        -0.00220719
  eigenvalues    EBANDS =       -34.68418581
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14636108 eV

  energy without entropy =      -14.14415388  energy(sigma->0) =      -14.14562535
  exchange ACFDT corr.  =        -0.00390051  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7289
    SETDIJ:  cpu time      1.2348: real time      1.2401
    TRIAL :  cpu time     39.6609: real time     40.0031
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1141: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     41.7354: real time     42.0898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9672682E-03  (-0.8133454E-03)
 number of electron      15.0000000 magnetization      -0.0001668
 augmentation part       -0.0063966 magnetization       0.0000107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.05943969
  -exchange      EXHF   =        33.20070427
  -V(xc)+E(xc)   XCENC  =       -83.59954100
  PAW double counting   =     98258.22045555   -98157.26393128
  entropy T*S    EENTRO =        -0.00208598
  eigenvalues    EBANDS =       -34.88231191
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14732835 eV

  energy without entropy =      -14.14524236  energy(sigma->0) =      -14.14663302
  exchange ACFDT corr.  =        -0.00373416  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7228: real time      0.7286
    SETDIJ:  cpu time      1.2369: real time      1.2428
    TRIAL :  cpu time     39.9231: real time     40.2653
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     41.9991: real time     42.3542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6519945E-03  (-0.4684386E-03)
 number of electron      15.0000000 magnetization      -0.0001549
 augmentation part       -0.0060570 magnetization       0.0000120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.28105571
  -exchange      EXHF   =        33.20154653
  -V(xc)+E(xc)   XCENC  =       -83.59945380
  PAW double counting   =     99014.20141401   -98913.24531599
  entropy T*S    EENTRO =        -0.00198935
  eigenvalues    EBANDS =       -34.66197230
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14798034 eV

  energy without entropy =      -14.14599099  energy(sigma->0) =      -14.14731722
  exchange ACFDT corr.  =        -0.00365284  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7248: real time      0.7307
    SETDIJ:  cpu time      1.2349: real time      1.2408
    TRIAL :  cpu time     39.9070: real time     40.2503
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     41.9834: real time     42.3395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3013399E-03  (-0.3897090E-03)
 number of electron      15.0000000 magnetization      -0.0001465
 augmentation part       -0.0057693 magnetization       0.0000117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.48938999
  -exchange      EXHF   =        33.20237766
  -V(xc)+E(xc)   XCENC  =       -83.59935006
  PAW double counting   =     99672.97828110   -99572.02261907
  entropy T*S    EENTRO =        -0.00186685
  eigenvalues    EBANDS =       -34.45453487
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14828168 eV

  energy without entropy =      -14.14641483  energy(sigma->0) =      -14.14765940
  exchange ACFDT corr.  =        -0.00358768  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7284
    SETDIJ:  cpu time      1.2351: real time      1.2405
    TRIAL :  cpu time     39.7417: real time     40.0825
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     41.8157: real time     42.1689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2841835E-03  (-0.1982716E-03)
 number of electron      15.0000000 magnetization      -0.0001380
 augmentation part       -0.0055265 magnetization       0.0000103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.47723035
  -exchange      EXHF   =        33.20262024
  -V(xc)+E(xc)   XCENC  =       -83.59946013
  PAW double counting   =    100244.92509730  -100143.96981267
  entropy T*S    EENTRO =        -0.00175682
  eigenvalues    EBANDS =       -34.46685629
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14856586 eV

  energy without entropy =      -14.14680904  energy(sigma->0) =      -14.14798026
  exchange ACFDT corr.  =        -0.00350444  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7295
    SETDIJ:  cpu time      1.2426: real time      1.2480
    TRIAL :  cpu time     39.6030: real time     39.9435
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1149: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     41.6857: real time     42.0388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1707245E-03  (-0.1540922E-03)
 number of electron      15.0000000 magnetization      -0.0001303
 augmentation part       -0.0053197 magnetization       0.0000087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.37799213
  -exchange      EXHF   =        33.20244393
  -V(xc)+E(xc)   XCENC  =       -83.59967844
  PAW double counting   =    100730.95763319  -100630.00262675
  entropy T*S    EENTRO =        -0.00167337
  eigenvalues    EBANDS =       -34.56570247
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14873659 eV

  energy without entropy =      -14.14706322  energy(sigma->0) =      -14.14817880
  exchange ACFDT corr.  =        -0.00343003  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7288
    SETDIJ:  cpu time      1.2348: real time      1.2409
    TRIAL :  cpu time     39.8149: real time     40.1562
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     41.8892: real time     42.2432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1181339E-03  (-0.1125703E-03)
 number of electron      15.0000000 magnetization      -0.0001240
 augmentation part       -0.0051404 magnetization       0.0000074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.34533749
  -exchange      EXHF   =        33.20231178
  -V(xc)+E(xc)   XCENC  =       -83.59983301
  PAW double counting   =    101146.85303055  -101045.89816244
  entropy T*S    EENTRO =        -0.00160518
  eigenvalues    EBANDS =       -34.59813364
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14885472 eV

  energy without entropy =      -14.14724955  energy(sigma->0) =      -14.14831966
  exchange ACFDT corr.  =        -0.00337344  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7288
    SETDIJ:  cpu time      1.2347: real time      1.2411
    TRIAL :  cpu time     39.5439: real time     39.8823
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1136: real time      0.1147
    --------------------------------------------
      LOOP:  cpu time     41.6171: real time     41.9686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9668730E-04  (-0.7442507E-04)
 number of electron      15.0000000 magnetization      -0.0001183
 augmentation part       -0.0049885 magnetization       0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.37980925
  -exchange      EXHF   =        33.20235090
  -V(xc)+E(xc)   XCENC  =       -83.59990255
  PAW double counting   =    101510.84042508  -101409.88579045
  entropy T*S    EENTRO =        -0.00154820
  eigenvalues    EBANDS =       -34.56356286
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14895141 eV

  energy without entropy =      -14.14740321  energy(sigma->0) =      -14.14843534
  exchange ACFDT corr.  =        -0.00332739  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7292
    SETDIJ:  cpu time      1.2365: real time      1.2421
    TRIAL :  cpu time     39.8591: real time     40.2010
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     41.9358: real time     42.2904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6546795E-04  (-0.5939445E-04)
 number of electron      15.0000000 magnetization      -0.0001131
 augmentation part       -0.0048636 magnetization       0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.41055082
  -exchange      EXHF   =        33.20238015
  -V(xc)+E(xc)   XCENC  =       -83.59996101
  PAW double counting   =    101820.80643813  -101719.85194466
  entropy T*S    EENTRO =        -0.00149787
  eigenvalues    EBANDS =       -34.53277336
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14901688 eV

  energy without entropy =      -14.14751901  energy(sigma->0) =      -14.14851759
  exchange ACFDT corr.  =        -0.00328891  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.7221: real time      0.7279
    SETDIJ:  cpu time      1.2390: real time      1.2445
    TRIAL :  cpu time     39.7315: real time     40.0711
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time     41.8088: real time     42.1608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5127621E-04  (-0.4173866E-04)
 number of electron      15.0000000 magnetization      -0.0001084
 augmentation part       -0.0047618 magnetization       0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.40488169
  -exchange      EXHF   =        33.20232071
  -V(xc)+E(xc)   XCENC  =       -83.60004035
  PAW double counting   =    102077.01850139  -101976.06410276
  entropy T*S    EENTRO =        -0.00145143
  eigenvalues    EBANDS =       -34.53831050
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14906815 eV

  energy without entropy =      -14.14761672  energy(sigma->0) =      -14.14858434
  exchange ACFDT corr.  =        -0.00325463  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7285
    SETDIJ:  cpu time      1.2375: real time      1.2431
    TRIAL :  cpu time     40.0694: real time     40.4116
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.1456: real time     42.5004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3791536E-04  (-0.3124209E-04)
 number of electron      15.0000000 magnetization      -0.0001041
 augmentation part       -0.0046791 magnetization       0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.38493797
  -exchange      EXHF   =        33.20225465
  -V(xc)+E(xc)   XCENC  =       -83.60011522
  PAW double counting   =    102287.71051287  -102186.75622170
  entropy T*S    EENTRO =        -0.00141235
  eigenvalues    EBANDS =       -34.55809015
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14910607 eV

  energy without entropy =      -14.14769372  energy(sigma->0) =      -14.14863529
  exchange ACFDT corr.  =        -0.00322273  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.7236: real time      0.7292
    SETDIJ:  cpu time      1.2383: real time      1.2441
    TRIAL :  cpu time     39.7189: real time     40.0594
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     41.7969: real time     42.1503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2816117E-04  (-0.2433977E-04)
 number of electron      15.0000000 magnetization      -0.0001002
 augmentation part       -0.0046119 magnetization       0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.37961324
  -exchange      EXHF   =        33.20224173
  -V(xc)+E(xc)   XCENC  =       -83.60016083
  PAW double counting   =    102459.96917712  -102359.01500907
  entropy T*S    EENTRO =        -0.00138073
  eigenvalues    EBANDS =       -34.56330050
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14913423 eV

  energy without entropy =      -14.14775350  energy(sigma->0) =      -14.14867399
  exchange ACFDT corr.  =        -0.00319593  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  24)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7282
    SETDIJ:  cpu time      1.2399: real time      1.2455
    TRIAL :  cpu time     39.9737: real time     40.3168
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.0543: real time     42.4098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2213004E-04  (-0.1851537E-04)
 number of electron      15.0000000 magnetization      -0.0000965
 augmentation part       -0.0045569 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.38867494
  -exchange      EXHF   =        33.20226642
  -V(xc)+E(xc)   XCENC  =       -83.60018274
  PAW double counting   =    102600.22419676  -102499.27007688
  entropy T*S    EENTRO =        -0.00135247
  eigenvalues    EBANDS =       -34.55424715
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14915636 eV

  energy without entropy =      -14.14780389  energy(sigma->0) =      -14.14870553
  exchange ACFDT corr.  =        -0.00317416  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  25)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7287
    SETDIJ:  cpu time      1.2423: real time      1.2477
    TRIAL :  cpu time     39.8349: real time     40.1775
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1159: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     41.9182: real time     42.2726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1704889E-04  (-0.1485577E-04)
 number of electron      15.0000000 magnetization      -0.0000931
 augmentation part       -0.0045114 magnetization       0.0000033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.39579941
  -exchange      EXHF   =        33.20229066
  -V(xc)+E(xc)   XCENC  =       -83.60020055
  PAW double counting   =    102715.47848567  -102614.52440407
  entropy T*S    EENTRO =        -0.00132625
  eigenvalues    EBANDS =       -34.54713612
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14917341 eV

  energy without entropy =      -14.14784716  energy(sigma->0) =      -14.14873133
  exchange ACFDT corr.  =        -0.00315466  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  26)  ---------------------------------------


    POTLOK:  cpu time      0.7223: real time      0.7281
    SETDIJ:  cpu time      1.2355: real time      1.2412
    TRIAL :  cpu time     39.9221: real time     40.2639
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     41.9980: real time     42.3526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1357603E-04  (-0.1193471E-04)
 number of electron      15.0000000 magnetization      -0.0000898
 augmentation part       -0.0044733 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.39464738
  -exchange      EXHF   =        33.20229466
  -V(xc)+E(xc)   XCENC  =       -83.60022316
  PAW double counting   =    102811.04384839  -102710.08981552
  entropy T*S    EENTRO =        -0.00130292
  eigenvalues    EBANDS =       -34.54826061
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14918698 eV

  energy without entropy =      -14.14788406  energy(sigma->0) =      -14.14875268
  exchange ACFDT corr.  =        -0.00313653  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  27)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7297
    SETDIJ:  cpu time      1.2387: real time      1.2442
    TRIAL :  cpu time     39.7607: real time     40.1042
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     41.8411: real time     42.1975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097472E-04  (-0.9827500E-05)
 number of electron      15.0000000 magnetization      -0.0000868
 augmentation part       -0.0044405 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.39087978
  -exchange      EXHF   =        33.20228796
  -V(xc)+E(xc)   XCENC  =       -83.60024623
  PAW double counting   =    102891.09330386  -102790.13930209
  entropy T*S    EENTRO =        -0.00128248
  eigenvalues    EBANDS =       -34.55200165
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14919796 eV

  energy without entropy =      -14.14791548  energy(sigma->0) =      -14.14877047
  exchange ACFDT corr.  =        -0.00312034  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  28)  ---------------------------------------


    POTLOK:  cpu time      0.7232: real time      0.7291
    SETDIJ:  cpu time      1.2395: real time      1.2453
    TRIAL :  cpu time     40.0514: real time     40.3966
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     39.9206: real time     40.2608
    CHARGE:  cpu time      0.1162: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time     82.0526: real time     82.7509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9040872E-05  (-0.8337723E-05)
 number of electron      15.0000000 magnetization      -0.0000840
 augmentation part       -0.0044118 magnetization       0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       372.65755865
  -Hartree energ DENC   =      -671.38991553
  -exchange      EXHF   =        33.20229617
  -V(xc)+E(xc)   XCENC  =       -83.60026377
  PAW double counting   =    102959.64880055  -102858.69482595
  entropy T*S    EENTRO =        -0.00126442
  eigenvalues    EBANDS =       -34.55295072
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14920700 eV

  energy without entropy =      -14.14794258  energy(sigma->0) =      -14.14878553
  exchange ACFDT corr.  =        -0.00310612  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0500


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7290       2 -69.8221       3 -69.5806       4 -69.8962       5 -69.8134
 
 
 
 E-fermi :   3.3829     XC(G=0):  -5.1337     alpha+bet : -8.9779

 Fermi energy:         3.3829494646

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7599      1.00000
      2      -9.9304      1.00000
      3      -8.5183      1.00000
      4      -6.6992      1.00000
      5      -4.3859      1.00000
      6      -1.5487      1.00000
      7       1.5118      1.00000
      8       4.5639     -0.00000
      9       5.3523     -0.00000
     10       7.8980     -0.00000
     11       7.9324     -0.00000
     12      11.8700      0.00000
     13      12.1433      0.00000
     14      16.1693      0.00000
     15      16.1914      0.00000
     16      16.2095      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9258      1.00000
      2      -9.0937      1.00000
      3      -7.6796      1.00000
      4      -5.8493      1.00000
      5      -3.5243      1.00000
      6      -0.7021      1.00000
      7       2.3610      1.00000
      8       5.2843     -0.00000
      9       6.0466     -0.00000
     10       8.4651     -0.00000
     11       8.5881     -0.00000
     12       9.8008      0.00000
     13      10.3389      0.00000
     14      11.4567      0.00000
     15      12.4740      0.00000
     16      12.7708      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9258      1.00000
      2      -9.0937      1.00000
      3      -7.6796      1.00000
      4      -5.8493      1.00000
      5      -3.5243      1.00000
      6      -0.7021      1.00000
      7       2.3610      1.00000
      8       5.2843     -0.00000
      9       6.0466     -0.00000
     10       8.4651     -0.00000
     11       8.5881     -0.00000
     12       9.8008      0.00000
     13      10.3389      0.00000
     14      11.4567      0.00000
     15      12.4765      0.00000
     16      12.7731      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9258      1.00000
      2      -9.0937      1.00000
      3      -7.6796      1.00000
      4      -5.8493      1.00000
      5      -3.5243      1.00000
      6      -0.7021      1.00000
      7       2.3610      1.00000
      8       5.2843     -0.00000
      9       6.0466     -0.00000
     10       8.4651     -0.00000
     11       8.5881     -0.00000
     12       9.8008      0.00000
     13      10.3389      0.00000
     14      11.4567      0.00000
     15      12.4745      0.00000
     16      12.7750      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.5774      1.00000
      3      -5.1610      1.00000
      4      -3.3040      1.00000
      5      -0.9911      1.00000
      6       1.6513      1.00000
      7       2.6326      1.00000
      8       3.5929     -0.02939
      9       4.8423     -0.00000
     10       5.0652     -0.00000
     11       6.5899     -0.00000
     12       7.5970     -0.00000
     13       8.1553     -0.00000
     14       8.6537     -0.00000
     15      10.4936      0.00000
     16      10.7838      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.5774      1.00000
      3      -5.1610      1.00000
      4      -3.3040      1.00000
      5      -0.9911      1.00000
      6       1.6513      1.00000
      7       2.6326      1.00000
      8       3.5929     -0.02939
      9       4.8423     -0.00000
     10       5.0652     -0.00000
     11       6.5899     -0.00000
     12       7.5970     -0.00000
     13       8.1553     -0.00000
     14       8.6537     -0.00000
     15      10.4934      0.00000
     16      10.7809      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.5774      1.00000
      3      -5.1610      1.00000
      4      -3.3040      1.00000
      5      -0.9911      1.00000
      6       1.6513      1.00000
      7       2.6326      1.00000
      8       3.5929     -0.02940
      9       4.8422     -0.00000
     10       5.0653     -0.00000
     11       6.5898     -0.00000
     12       7.5970     -0.00000
     13       8.1553     -0.00000
     14       8.6537     -0.00000
     15      10.4943      0.00000
     16      10.7842      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2343      1.00000
      2      -3.2268      1.00000
      3      -2.3869      1.00000
      4      -2.3597      1.00000
      5      -1.2141      1.00000
      6      -0.8245      1.00000
      7       0.7145      1.00000
      8       1.4374      1.00000
      9       3.2894      0.84821
     10       3.4567      0.21164
     11       5.7218     -0.00000
     12       6.0502     -0.00000
     13       8.2953     -0.00000
     14       8.8155     -0.00000
     15      10.4011      0.00000
     16      10.5600      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2344      1.00000
      2      -3.2268      1.00000
      3      -2.3869      1.00000
      4      -2.3597      1.00000
      5      -1.2141      1.00000
      6      -0.8244      1.00000
      7       0.7146      1.00000
      8       1.4373      1.00000
      9       3.2893      0.84870
     10       3.4568      0.21134
     11       5.7217     -0.00000
     12       6.0502     -0.00000
     13       8.2952     -0.00000
     14       8.8155     -0.00000
     15      10.4011      0.00000
     16      10.5600      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2344      1.00000
      2      -3.2268      1.00000
      3      -2.3869      1.00000
      4      -2.3597      1.00000
      5      -1.2141      1.00000
      6      -0.8244      1.00000
      7       0.7146      1.00000
      8       1.4373      1.00000
      9       3.2893      0.84891
     10       3.4568      0.21111
     11       5.7217     -0.00000
     12       6.0502     -0.00000
     13       8.2952     -0.00000
     14       8.8156     -0.00000
     15      10.4011      0.00000
     16      10.5598      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2556      1.00000
      2      -7.4179      1.00000
      3      -6.0012      1.00000
      4      -4.1492      1.00000
      5      -1.8181      1.00000
      6       0.9662      1.00000
      7       3.8962     -0.00085
      8       6.0912     -0.00000
      9       6.5862     -0.00000
     10       7.2994     -0.00000
     11       7.3428     -0.00000
     12       7.5323     -0.00000
     13       7.5561     -0.00000
     14       8.4439     -0.00000
     15       8.8156     -0.00000
     16      10.0558      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2556      1.00000
      2      -7.4179      1.00000
      3      -6.0012      1.00000
      4      -4.1492      1.00000
      5      -1.8181      1.00000
      6       0.9662      1.00000
      7       3.8962     -0.00085
      8       6.0913     -0.00000
      9       6.5862     -0.00000
     10       7.2994     -0.00000
     11       7.3428     -0.00000
     12       7.5323     -0.00000
     13       7.5560     -0.00000
     14       8.4439     -0.00000
     15       8.8156     -0.00000
     16      10.0510      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2556      1.00000
      2      -7.4179      1.00000
      3      -6.0012      1.00000
      4      -4.1492      1.00000
      5      -1.8181      1.00000
      6       0.9662      1.00000
      7       3.8962     -0.00085
      8       6.0912     -0.00000
      9       6.5862     -0.00000
     10       7.2994     -0.00000
     11       7.3428     -0.00000
     12       7.5323     -0.00000
     13       7.5560     -0.00000
     14       8.4439     -0.00000
     15       8.8156     -0.00000
     16      10.0461      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8998      1.00000
      2      -4.0541      1.00000
      3      -2.6520      1.00000
      4      -0.8217      1.00000
      5       0.0934      1.00000
      6       0.7758      1.00000
      7       1.6847      1.00000
      8       2.6164      1.00000
      9       4.1474     -0.00000
     10       4.3491     -0.00000
     11       5.0204     -0.00000
     12       5.7830     -0.00000
     13       6.6015     -0.00000
     14       7.3786     -0.00000
     15       7.4701     -0.00000
     16       8.8683      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8998      1.00000
      2      -4.0541      1.00000
      3      -2.6520      1.00000
      4      -0.8217      1.00000
      5       0.0934      1.00000
      6       0.7759      1.00000
      7       1.6847      1.00000
      8       2.6163      1.00000
      9       4.1474     -0.00000
     10       4.3491     -0.00000
     11       5.0205     -0.00000
     12       5.7830     -0.00000
     13       6.6015     -0.00000
     14       7.3786     -0.00000
     15       7.4701     -0.00000
     16       8.8684      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8998      1.00000
      2      -4.0541      1.00000
      3      -2.6520      1.00000
      4      -0.8217      1.00000
      5       0.0934      1.00000
      6       0.7759      1.00000
      7       1.6847      1.00000
      8       2.6163      1.00000
      9       4.1474     -0.00000
     10       4.3491     -0.00000
     11       5.0204     -0.00000
     12       5.7830     -0.00000
     13       6.6015     -0.00000
     14       7.3786     -0.00000
     15       7.4701     -0.00000
     16       8.9210      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8998      1.00000
      2      -4.0541      1.00000
      3      -2.6520      1.00000
      4      -0.8217      1.00000
      5       0.0934      1.00000
      6       0.7758      1.00000
      7       1.6847      1.00000
      8       2.6164      1.00000
      9       4.1474     -0.00000
     10       4.3491     -0.00000
     11       5.0205     -0.00000
     12       5.7830     -0.00000
     13       6.6015     -0.00000
     14       7.3786     -0.00000
     15       7.4701     -0.00000
     16       8.8452      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8998      1.00000
      2      -4.0541      1.00000
      3      -2.6520      1.00000
      4      -0.8217      1.00000
      5       0.0934      1.00000
      6       0.7759      1.00000
      7       1.6847      1.00000
      8       2.6164      1.00000
      9       4.1474     -0.00000
     10       4.3491     -0.00000
     11       5.0204     -0.00000
     12       5.7830     -0.00000
     13       6.6015     -0.00000
     14       7.3786     -0.00000
     15       7.4701     -0.00000
     16       8.9214      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8998      1.00000
      2      -4.0541      1.00000
      3      -2.6520      1.00000
      4      -0.8217      1.00000
      5       0.0934      1.00000
      6       0.7759      1.00000
      7       1.6847      1.00000
      8       2.6163      1.00000
      9       4.1474     -0.00000
     10       4.3491     -0.00000
     11       5.0204     -0.00000
     12       5.7830     -0.00000
     13       6.6015     -0.00000
     14       7.3786     -0.00000
     15       7.4701     -0.00000
     16       8.9313      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6993      1.00000
      2      -0.6854      1.00000
      3      -0.6736      1.00000
      4       0.0798      1.00000
      5       0.1102      1.00000
      6       0.1413      1.00000
      7       1.1362      1.00000
      8       1.2114      1.00000
      9       1.8340      1.00000
     10       2.7402      1.00003
     11       4.1481     -0.00000
     12       4.1645     -0.00000
     13       5.8852     -0.00000
     14       5.9461     -0.00000
     15       5.9677     -0.00000
     16       8.0606     -0.00000
 Fermi energy:         3.3829494646

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7599      1.00000
      2      -9.9304      1.00000
      3      -8.5183      1.00000
      4      -6.6992      1.00000
      5      -4.3860      1.00000
      6      -1.5488      1.00000
      7       1.5118      1.00000
      8       4.5639     -0.00000
      9       5.3523     -0.00000
     10       7.8980     -0.00000
     11       7.9324     -0.00000
     12      11.8700      0.00000
     13      12.1433      0.00000
     14      16.1743      0.00000
     15      16.1886      0.00000
     16      16.2097      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9258      1.00000
      2      -9.0937      1.00000
      3      -7.6796      1.00000
      4      -5.8493      1.00000
      5      -3.5243      1.00000
      6      -0.7021      1.00000
      7       2.3610      1.00000
      8       5.2843     -0.00000
      9       6.0466     -0.00000
     10       8.4651     -0.00000
     11       8.5881     -0.00000
     12       9.8007      0.00000
     13      10.3389      0.00000
     14      11.4567      0.00000
     15      12.4753      0.00000
     16      12.7771      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9258      1.00000
      2      -9.0937      1.00000
      3      -7.6796      1.00000
      4      -5.8493      1.00000
      5      -3.5243      1.00000
      6      -0.7021      1.00000
      7       2.3610      1.00000
      8       5.2843     -0.00000
      9       6.0466     -0.00000
     10       8.4651     -0.00000
     11       8.5881     -0.00000
     12       9.8007      0.00000
     13      10.3389      0.00000
     14      11.4567      0.00000
     15      12.4739      0.00000
     16      12.7783      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9258      1.00000
      2      -9.0937      1.00000
      3      -7.6796      1.00000
      4      -5.8493      1.00000
      5      -3.5243      1.00000
      6      -0.7021      1.00000
      7       2.3610      1.00000
      8       5.2843     -0.00000
      9       6.0466     -0.00000
     10       8.4651     -0.00000
     11       8.5881     -0.00000
     12       9.8008      0.00000
     13      10.3389      0.00000
     14      11.4567      0.00000
     15      12.4748      0.00000
     16      12.7742      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.5774      1.00000
      3      -5.1610      1.00000
      4      -3.3041      1.00000
      5      -0.9912      1.00000
      6       1.6512      1.00000
      7       2.6326      1.00000
      8       3.5928     -0.02938
      9       4.8422     -0.00000
     10       5.0653     -0.00000
     11       6.5898     -0.00000
     12       7.5969     -0.00000
     13       8.1553     -0.00000
     14       8.6536     -0.00000
     15      10.4937      0.00000
     16      10.7837      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.5774      1.00000
      3      -5.1610      1.00000
      4      -3.3041      1.00000
      5      -0.9912      1.00000
      6       1.6512      1.00000
      7       2.6326      1.00000
      8       3.5928     -0.02939
      9       4.8422     -0.00000
     10       5.0652     -0.00000
     11       6.5898     -0.00000
     12       7.5969     -0.00000
     13       8.1553     -0.00000
     14       8.6536     -0.00000
     15      10.4937      0.00000
     16      10.7807      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4199      1.00000
      2      -6.5774      1.00000
      3      -5.1610      1.00000
      4      -3.3041      1.00000
      5      -0.9912      1.00000
      6       1.6512      1.00000
      7       2.6326      1.00000
      8       3.5928     -0.02939
      9       4.8422     -0.00000
     10       5.0652     -0.00000
     11       6.5898     -0.00000
     12       7.5969     -0.00000
     13       8.1553     -0.00000
     14       8.6536     -0.00000
     15      10.4943      0.00000
     16      10.7817      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2344      1.00000
      2      -3.2268      1.00000
      3      -2.3870      1.00000
      4      -2.3596      1.00000
      5      -1.2142      1.00000
      6      -0.8244      1.00000
      7       0.7146      1.00000
      8       1.4371      1.00000
      9       3.2891      0.84963
     10       3.4567      0.21136
     11       5.7216     -0.00000
     12       6.0502     -0.00000
     13       8.2951     -0.00000
     14       8.8156     -0.00000
     15      10.4011      0.00000
     16      10.5597      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2343      1.00000
      2      -3.2268      1.00000
      3      -2.3870      1.00000
      4      -2.3597      1.00000
      5      -1.2142      1.00000
      6      -0.8244      1.00000
      7       0.7146      1.00000
      8       1.4372      1.00000
      9       3.2892      0.84914
     10       3.4566      0.21183
     11       5.7216     -0.00000
     12       6.0502     -0.00000
     13       8.2952     -0.00000
     14       8.8155     -0.00000
     15      10.4011      0.00000
     16      10.5598      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2343      1.00000
      2      -3.2268      1.00000
      3      -2.3869      1.00000
      4      -2.3597      1.00000
      5      -1.2142      1.00000
      6      -0.8244      1.00000
      7       0.7145      1.00000
      8       1.4372      1.00000
      9       3.2893      0.84891
     10       3.4566      0.21202
     11       5.7217     -0.00000
     12       6.0501     -0.00000
     13       8.2952     -0.00000
     14       8.8155     -0.00000
     15      10.4011      0.00000
     16      10.5598      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2556      1.00000
      2      -7.4179      1.00000
      3      -6.0013      1.00000
      4      -4.1493      1.00000
      5      -1.8182      1.00000
      6       0.9662      1.00000
      7       3.8962     -0.00086
      8       6.0912     -0.00000
      9       6.5861     -0.00000
     10       7.2994     -0.00000
     11       7.3428     -0.00000
     12       7.5322     -0.00000
     13       7.5561     -0.00000
     14       8.4439     -0.00000
     15       8.8156     -0.00000
     16      10.0209      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2556      1.00000
      2      -7.4179      1.00000
      3      -6.0013      1.00000
      4      -4.1493      1.00000
      5      -1.8182      1.00000
      6       0.9662      1.00000
      7       3.8962     -0.00086
      8       6.0912     -0.00000
      9       6.5862     -0.00000
     10       7.2994     -0.00000
     11       7.3428     -0.00000
     12       7.5323     -0.00000
     13       7.5560     -0.00000
     14       8.4438     -0.00000
     15       8.8156     -0.00000
     16      10.0209      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2556      1.00000
      2      -7.4179      1.00000
      3      -6.0013      1.00000
      4      -4.1493      1.00000
      5      -1.8182      1.00000
      6       0.9662      1.00000
      7       3.8962     -0.00086
      8       6.0912     -0.00000
      9       6.5862     -0.00000
     10       7.2994     -0.00000
     11       7.3428     -0.00000
     12       7.5322     -0.00000
     13       7.5561     -0.00000
     14       8.4438     -0.00000
     15       8.8156     -0.00000
     16      10.0393      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8998      1.00000
      2      -4.0541      1.00000
      3      -2.6520      1.00000
      4      -0.8218      1.00000
      5       0.0934      1.00000
      6       0.7758      1.00000
      7       1.6847      1.00000
      8       2.6163      1.00000
      9       4.1472     -0.00000
     10       4.3491     -0.00000
     11       5.0204     -0.00000
     12       5.7830     -0.00000
     13       6.6015     -0.00000
     14       7.3785     -0.00000
     15       7.4701     -0.00000
     16       8.8564      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8998      1.00000
      2      -4.0541      1.00000
      3      -2.6521      1.00000
      4      -0.8218      1.00000
      5       0.0934      1.00000
      6       0.7758      1.00000
      7       1.6847      1.00000
      8       2.6163      1.00000
      9       4.1473     -0.00000
     10       4.3491     -0.00000
     11       5.0204     -0.00000
     12       5.7830     -0.00000
     13       6.6015     -0.00000
     14       7.3785     -0.00000
     15       7.4701     -0.00000
     16       8.8433      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8998      1.00000
      2      -4.0541      1.00000
      3      -2.6520      1.00000
      4      -0.8218      1.00000
      5       0.0934      1.00000
      6       0.7758      1.00000
      7       1.6847      1.00000
      8       2.6163      1.00000
      9       4.1473     -0.00000
     10       4.3491     -0.00000
     11       5.0204     -0.00000
     12       5.7830     -0.00000
     13       6.6015     -0.00000
     14       7.3785     -0.00000
     15       7.4701     -0.00000
     16       8.8545      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.8998      1.00000
      2      -4.0541      1.00000
      3      -2.6520      1.00000
      4      -0.8218      1.00000
      5       0.0934      1.00000
      6       0.7758      1.00000
      7       1.6847      1.00000
      8       2.6163      1.00000
      9       4.1472     -0.00000
     10       4.3491     -0.00000
     11       5.0204     -0.00000
     12       5.7830     -0.00000
     13       6.6015     -0.00000
     14       7.3786     -0.00000
     15       7.4701     -0.00000
     16       8.8890      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8998      1.00000
      2      -4.0541      1.00000
      3      -2.6520      1.00000
      4      -0.8218      1.00000
      5       0.0934      1.00000
      6       0.7758      1.00000
      7       1.6847      1.00000
      8       2.6163      1.00000
      9       4.1473     -0.00000
     10       4.3491     -0.00000
     11       5.0204     -0.00000
     12       5.7830     -0.00000
     13       6.6015     -0.00000
     14       7.3785     -0.00000
     15       7.4701     -0.00000
     16       8.8471      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.8998      1.00000
      2      -4.0541      1.00000
      3      -2.6520      1.00000
      4      -0.8218      1.00000
      5       0.0934      1.00000
      6       0.7758      1.00000
      7       1.6847      1.00000
      8       2.6163      1.00000
      9       4.1473     -0.00000
     10       4.3491     -0.00000
     11       5.0204     -0.00000
     12       5.7830     -0.00000
     13       6.6014     -0.00000
     14       7.3785     -0.00000
     15       7.4701     -0.00000
     16       8.8741      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.6993      1.00000
      2      -0.6855      1.00000
      3      -0.6736      1.00000
      4       0.0799      1.00000
      5       0.1102      1.00000
      6       0.1413      1.00000
      7       1.1361      1.00000
      8       1.2113      1.00000
      9       1.8340      1.00000
     10       2.7402      1.00003
     11       4.1481     -0.00000
     12       4.1643     -0.00000
     13       5.8852     -0.00000
     14       5.9461     -0.00000
     15       5.9674     -0.00000
     16       8.0505     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.061  13.761   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.761  23.483   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.061  13.761  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.761  23.483  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000   0.000   5.470   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.778 -62.896   0.000  -0.181  -0.000  -0.000  -0.008   0.000
-62.896  33.588  -0.000   0.087   0.000   0.000   0.006  -0.000
  0.000  -0.000   2.092   0.000  -0.000  -0.325  -0.000   0.000
 -0.181   0.087   0.000   1.654  -0.000  -0.000  -0.255   0.000
 -0.000   0.000  -0.000  -0.000   2.092  -0.000   0.000  -0.325
 -0.000   0.000  -0.325  -0.000  -0.000   0.050   0.000  -0.000
 -0.008   0.006  -0.000  -0.255   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.325  -0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.004  -0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.002   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     32.4114: real time     32.6541
    FORNL :  cpu time      0.3854: real time      0.3905
    FORCOR:  cpu time      1.9601: real time      1.9716
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.781E-04 -.577E-04 0.180E+03   0.436E-13 0.276E-13 -.179E+03   -.815E-04 0.630E-04 -.111E+01
   -.163E-04 0.178E-04 0.878E+02   -.304E-14 0.227E-14 -.886E+02   0.216E-04 -.172E-04 0.734E+00
   -.257E-04 0.598E-04 -.282E+01   -.121E-12 -.718E-13 0.258E+01   0.232E-04 -.565E-04 0.363E+00
   0.184E-04 -.517E-04 -.882E+02   0.115E-12 0.675E-13 0.892E+02   0.146E-05 0.592E-04 -.913E+00
   0.148E-03 -.121E-04 -.177E+03   -.442E-13 -.225E-13 0.176E+03   -.146E-03 0.672E-05 0.899E+00
 -----------------------------------------------------------------------------------------------
   0.212E-03 -.463E-04 0.246E-01   -.971E-14 0.313E-14 -.568E-13   -.181E-03 0.552E-04 -.308E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000007      0.000002     -0.082652
      0.00000      0.00000      2.33311        -0.000000     -0.000001     -0.020718
      1.42873      0.82488      4.66621        -0.000008      0.000003      0.117473
      2.85746      1.64976      7.08283         0.000015      0.000004      0.023568
      0.00000      0.00000      9.48019         0.000000     -0.000008     -0.037670
 -----------------------------------------------------------------------------------
    total drift:                                0.000026      0.000010     -0.006461


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14920700 eV

  energy  without entropy=      -14.14794258  energy(sigma->0) =      -14.14878553
 
 d Force = 0.7878413E-02[-0.523E-02, 0.210E-01]  d Energy = 0.9165869E-02-0.129E-02
 d Force = 0.4251585E+02[ 0.417E+02, 0.434E+02]  d Ewald  = 0.4251667E+02-0.825E-03


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


    POTLOK:  cpu time      1.9605: real time      1.9720


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.953E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  28.4578
 eigenvalue spectrum of G is 28.4578


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


    WAVPRE:  cpu time      0.0060: real time      0.0550
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0228
    POTLOK:  cpu time      1.9517: real time      1.9639
    EDDIAG:  cpu time     40.1628: real time     40.5021
    CHARGE:  cpu time      0.1143: real time      0.1154
 writing wavefunctions
     LOOP+:  cpu time   1295.8807: real time   1306.9872


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


    POTLOK:  cpu time      0.7254: real time      0.7315
    SETDIJ:  cpu time      1.2358: real time      1.2412
    TRIAL :  cpu time     40.4902: real time     40.8393
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.5699: real time     42.9327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5940491E-01  (-0.3500398E-01)
 number of electron      15.0000000 magnetization      -0.0000820
 augmentation part       -0.0049222 magnetization       0.0000030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -679.51288403
  -exchange      EXHF   =        33.23563681
  -V(xc)+E(xc)   XCENC  =       -83.58757113
  PAW double counting   =    101904.44911934  -101803.49760167
  entropy T*S    EENTRO =        -0.00425883
  eigenvalues    EBANDS =       -37.98725372
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.08979305 eV

  energy without entropy =      -14.08553422  energy(sigma->0) =      -14.08837344
  exchange ACFDT corr.  =        -0.00479431  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7235: real time      0.7298
    SETDIJ:  cpu time      1.2409: real time      1.2463
    TRIAL :  cpu time     40.6591: real time     41.0057
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1147: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time     42.7398: real time     43.0994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2248796E-01  (-0.2369809E-01)
 number of electron      15.0000000 magnetization      -0.0000930
 augmentation part       -0.0047667 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.04080013
  -exchange      EXHF   =        33.24894353
  -V(xc)+E(xc)   XCENC  =       -83.58269551
  PAW double counting   =    101945.70335886  -101844.75217548
  entropy T*S    EENTRO =        -0.00474293
  eigenvalues    EBANDS =       -35.49917165
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.11228101 eV

  energy without entropy =      -14.10753808  energy(sigma->0) =      -14.11070003
  exchange ACFDT corr.  =        -0.00516982  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7228: real time      0.7283
    SETDIJ:  cpu time      1.2387: real time      1.2440
    TRIAL :  cpu time     40.2838: real time     40.6283
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1154: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time     42.3623: real time     42.7187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1698179E-01  (-0.1204039E-01)
 number of electron      15.0000000 magnetization      -0.0001002
 augmentation part       -0.0045914 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -683.49882630
  -exchange      EXHF   =        33.25967444
  -V(xc)+E(xc)   XCENC  =       -83.57865136
  PAW double counting   =    102006.80566333  -101905.85456574
  entropy T*S    EENTRO =        -0.00487352
  eigenvalues    EBANDS =       -34.07233244
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.12926280 eV

  energy without entropy =      -14.12438928  energy(sigma->0) =      -14.12763829
  exchange ACFDT corr.  =        -0.00554756  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7293
    SETDIJ:  cpu time      1.2350: real time      1.2403
    TRIAL :  cpu time     39.8120: real time     40.1554
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1146: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     41.8866: real time     42.2428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8720908E-02  (-0.7429162E-02)
 number of electron      15.0000000 magnetization      -0.0001019
 augmentation part       -0.0044197 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -683.21545317
  -exchange      EXHF   =        33.26349740
  -V(xc)+E(xc)   XCENC  =       -83.57724722
  PAW double counting   =    102111.67248663  -102010.72112169
  entropy T*S    EENTRO =        -0.00479523
  eigenvalues    EBANDS =       -34.36979035
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13798371 eV

  energy without entropy =      -14.13318848  energy(sigma->0) =      -14.13638530
  exchange ACFDT corr.  =        -0.00566056  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7224: real time      0.7282
    SETDIJ:  cpu time      1.2361: real time      1.2419
    TRIAL :  cpu time     39.8460: real time     40.1908
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1134: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time     41.9196: real time     42.2771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4777267E-02  (-0.3557767E-02)
 number of electron      15.0000000 magnetization      -0.0001010
 augmentation part       -0.0042583 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.56393028
  -exchange      EXHF   =        33.26333287
  -V(xc)+E(xc)   XCENC  =       -83.57737550
  PAW double counting   =    102260.84053630  -102159.88892307
  entropy T*S    EENTRO =        -0.00475563
  eigenvalues    EBANDS =       -35.02612428
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14276098 eV

  energy without entropy =      -14.13800535  energy(sigma->0) =      -14.14117577
  exchange ACFDT corr.  =        -0.00560522  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7283
    SETDIJ:  cpu time      1.2359: real time      1.2414
    TRIAL :  cpu time     40.5218: real time     40.8666
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1150: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time     42.5975: real time     42.9549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2764567E-02  (-0.2174306E-02)
 number of electron      15.0000000 magnetization      -0.0000989
 augmentation part       -0.0041126 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.47692818
  -exchange      EXHF   =        33.26210314
  -V(xc)+E(xc)   XCENC  =       -83.57780016
  PAW double counting   =    102430.26910561  -102329.31726441
  entropy T*S    EENTRO =        -0.00475233
  eigenvalues    EBANDS =       -35.11450412
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14552554 eV

  energy without entropy =      -14.14077321  energy(sigma->0) =      -14.14394143
  exchange ACFDT corr.  =        -0.00557561  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7293
    SETDIJ:  cpu time      1.2382: real time      1.2436
    TRIAL :  cpu time     40.3350: real time     40.6828
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1148: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time     42.4126: real time     42.7734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1467603E-02  (-0.1170285E-02)
 number of electron      15.0000000 magnetization      -0.0000967
 augmentation part       -0.0039906 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.69469830
  -exchange      EXHF   =        33.26087594
  -V(xc)+E(xc)   XCENC  =       -83.57819281
  PAW double counting   =    102612.27299722  -102511.32107931
  entropy T*S    EENTRO =        -0.00472648
  eigenvalues    EBANDS =       -34.89666176
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14699315 eV

  energy without entropy =      -14.14226667  energy(sigma->0) =      -14.14541765
  exchange ACFDT corr.  =        -0.00557276  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7293
    SETDIJ:  cpu time      1.2393: real time      1.2454
    TRIAL :  cpu time     40.8154: real time     41.1629
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1144: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.8942: real time     43.2549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8364325E-03  (-0.6628659E-03)
 number of electron      15.0000000 magnetization      -0.0000958
 augmentation part       -0.0038894 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.72731805
  -exchange      EXHF   =        33.25984578
  -V(xc)+E(xc)   XCENC  =       -83.57857666
  PAW double counting   =    102793.72399839  -102692.77207012
  entropy T*S    EENTRO =        -0.00471021
  eigenvalues    EBANDS =       -34.86350064
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14782958 eV

  energy without entropy =      -14.14311937  energy(sigma->0) =      -14.14625951
  exchange ACFDT corr.  =        -0.00555383  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7225: real time      0.7287
    SETDIJ:  cpu time      1.2397: real time      1.2451
    TRIAL :  cpu time     40.2159: real time     40.5618
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1143: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time     42.2941: real time     42.6529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5329407E-03  (-0.4308706E-03)
 number of electron      15.0000000 magnetization      -0.0000961
 augmentation part       -0.0038037 magnetization       0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.56911871
  -exchange      EXHF   =        33.25912551
  -V(xc)+E(xc)   XCENC  =       -83.57888708
  PAW double counting   =    102962.90106669  -102861.94924168
  entropy T*S    EENTRO =        -0.00472097
  eigenvalues    EBANDS =       -35.02111524
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14836252 eV

  energy without entropy =      -14.14364155  energy(sigma->0) =      -14.14678886
  exchange ACFDT corr.  =        -0.00554561  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7226: real time      0.7289
    SETDIJ:  cpu time      1.2421: real time      1.2476
    TRIAL :  cpu time     40.3136: real time     40.6609
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1141: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time     42.3941: real time     42.7544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3117810E-03  (-0.2299191E-03)
 number of electron      15.0000000 magnetization      -0.0000965
 augmentation part       -0.0037296 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.47028379
  -exchange      EXHF   =        33.25902015
  -V(xc)+E(xc)   XCENC  =       -83.57897129
  PAW double counting   =    103120.11591996  -103019.16423875
  entropy T*S    EENTRO =        -0.00474255
  eigenvalues    EBANDS =       -35.11991782
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14867430 eV

  energy without entropy =      -14.14393175  energy(sigma->0) =      -14.14709345
  exchange ACFDT corr.  =        -0.00555934  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7243: real time      0.7306
    SETDIJ:  cpu time      1.2446: real time      1.2500
    TRIAL :  cpu time     40.4406: real time     40.7866
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1141: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time     42.5261: real time     42.8854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1801954E-03  (-0.1173796E-03)
 number of electron      15.0000000 magnetization      -0.0000965
 augmentation part       -0.0036653 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.52239495
  -exchange      EXHF   =        33.25945292
  -V(xc)+E(xc)   XCENC  =       -83.57883952
  PAW double counting   =    103266.32609627  -103165.37453323
  entropy T*S    EENTRO =        -0.00476342
  eigenvalues    EBANDS =       -35.06841163
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14885450 eV

  energy without entropy =      -14.14409107  energy(sigma->0) =      -14.14726669
  exchange ACFDT corr.  =        -0.00558010  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7289
    SETDIJ:  cpu time      1.2451: real time      1.2511
    TRIAL :  cpu time     40.3928: real time     40.7391
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1145: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time     42.4775: real time     42.8365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8809517E-04  (-0.6331153E-04)
 number of electron      15.0000000 magnetization      -0.0000959
 augmentation part       -0.0036094 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.61933459
  -exchange      EXHF   =        33.25991112
  -V(xc)+E(xc)   XCENC  =       -83.57867670
  PAW double counting   =    103396.54478958  -103295.59328782
  entropy T*S    EENTRO =        -0.00477120
  eigenvalues    EBANDS =       -34.97209896
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14894259 eV

  energy without entropy =      -14.14417139  energy(sigma->0) =      -14.14735219
  exchange ACFDT corr.  =        -0.00559949  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7233: real time      0.7292
    SETDIJ:  cpu time      1.2429: real time      1.2488
    TRIAL :  cpu time     40.7846: real time     41.1325
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.8688: real time     43.2297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4647103E-04  (-0.3382654E-04)
 number of electron      15.0000000 magnetization      -0.0000944
 augmentation part       -0.0035625 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.64965409
  -exchange      EXHF   =        33.26003267
  -V(xc)+E(xc)   XCENC  =       -83.57862593
  PAW double counting   =    103509.50981475  -103408.55843260
  entropy T*S    EENTRO =        -0.00476273
  eigenvalues    EBANDS =       -34.94187086
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14898906 eV

  energy without entropy =      -14.14422633  energy(sigma->0) =      -14.14740148
  exchange ACFDT corr.  =        -0.00560865  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  14)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7288
    SETDIJ:  cpu time      1.2456: real time      1.2517
    TRIAL :  cpu time     40.1969: real time     40.5414
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1173: real time      0.1184
    --------------------------------------------
      LOOP:  cpu time     42.2843: real time     42.6421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2723724E-04  (-0.2039098E-04)
 number of electron      15.0000000 magnetization      -0.0000926
 augmentation part       -0.0035235 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.61558297
  -exchange      EXHF   =        33.25988239
  -V(xc)+E(xc)   XCENC  =       -83.57867837
  PAW double counting   =    103605.45569968  -103504.50433604
  entropy T*S    EENTRO =        -0.00475225
  eigenvalues    EBANDS =       -34.97575646
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14901630 eV

  energy without entropy =      -14.14426405  energy(sigma->0) =      -14.14743221
  exchange ACFDT corr.  =        -0.00560487  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  15)  ---------------------------------------


    POTLOK:  cpu time      0.7231: real time      0.7289
    SETDIJ:  cpu time      1.2438: real time      1.2496
    TRIAL :  cpu time     40.6975: real time     41.0438
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1165: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time     42.7827: real time     43.1417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1580143E-04  (-0.1384278E-04)
 number of electron      15.0000000 magnetization      -0.0000907
 augmentation part       -0.0034915 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.58228383
  -exchange      EXHF   =        33.25969320
  -V(xc)+E(xc)   XCENC  =       -83.57874533
  PAW double counting   =    103686.68600328  -103585.73462977
  entropy T*S    EENTRO =        -0.00474824
  eigenvalues    EBANDS =       -35.00883560
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14903210 eV

  energy without entropy =      -14.14428386  energy(sigma->0) =      -14.14744935
  exchange ACFDT corr.  =        -0.00559922  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7234: real time      0.7293
    SETDIJ:  cpu time      1.2469: real time      1.2522
    TRIAL :  cpu time     40.1278: real time     40.4690
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1167: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.2165: real time     42.5700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1143356E-04  (-0.9114747E-05)
 number of electron      15.0000000 magnetization      -0.0000888
 augmentation part       -0.0034660 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.58130113
  -exchange      EXHF   =        33.25959873
  -V(xc)+E(xc)   XCENC  =       -83.57877623
  PAW double counting   =    103755.35366610  -103654.40225360
  entropy T*S    EENTRO =        -0.00474600
  eigenvalues    EBANDS =       -35.00974737
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14904353 eV

  energy without entropy =      -14.14429754  energy(sigma->0) =      -14.14746153
  exchange ACFDT corr.  =        -0.00559840  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  17)  ---------------------------------------


    POTLOK:  cpu time      0.7224: real time      0.7283
    SETDIJ:  cpu time      1.2452: real time      1.2506
    TRIAL :  cpu time     40.2359: real time     40.5778
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.5494: real time     40.8891
    CHARGE:  cpu time      0.1164: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     82.8712: real time     83.5652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7738156E-05  (-0.6415507E-05)
 number of electron      15.0000000 magnetization      -0.0000868
 augmentation part       -0.0034457 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       384.23313396
  -Hartree energ DENC   =      -682.59440144
  -exchange      EXHF   =        33.25959274
  -V(xc)+E(xc)   XCENC  =       -83.57878042
  PAW double counting   =    103812.44353922  -103711.49213415
  entropy T*S    EENTRO =        -0.00474189
  eigenvalues    EBANDS =       -34.99663428
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14905127 eV

  energy without entropy =      -14.14430939  energy(sigma->0) =      -14.14747064
  exchange ACFDT corr.  =        -0.00559875  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9998


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7511       2 -69.8480       3 -69.6066       4 -69.8900       5 -69.8061
 
 
 
 E-fermi :   3.3902     XC(G=0):  -5.1252     alpha+bet : -8.9779

 Fermi energy:         3.3901918580

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8145      1.00000
      2      -9.9861      1.00000
      3      -8.5550      1.00000
      4      -6.7071      1.00000
      5      -4.3646      1.00000
      6      -1.5541      1.00000
      7       1.5473      1.00000
      8       4.6056     -0.00000
      9       5.3808     -0.00000
     10       7.9115     -0.00000
     11       7.9646     -0.00000
     12      11.8842      0.00000
     13      12.1646      0.00000
     14      16.1214      0.00000
     15      16.1363      0.00000
     16      16.1540      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9805      1.00000
      2      -9.1497      1.00000
      3      -7.7164      1.00000
      4      -5.8572      1.00000
      5      -3.5021      1.00000
      6      -0.7074      1.00000
      7       2.3957      1.00000
      8       5.3240     -0.00000
      9       6.0746     -0.00000
     10       8.4759     -0.00000
     11       8.6096     -0.00000
     12       9.7632      0.00000
     13      10.2828      0.00000
     14      11.4238      0.00000
     15      12.4913      0.00000
     16      12.7741      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9805      1.00000
      2      -9.1497      1.00000
      3      -7.7164      1.00000
      4      -5.8572      1.00000
      5      -3.5021      1.00000
      6      -0.7074      1.00000
      7       2.3957      1.00000
      8       5.3240     -0.00000
      9       6.0746     -0.00000
     10       8.4759     -0.00000
     11       8.6096     -0.00000
     12       9.7632      0.00000
     13      10.2828      0.00000
     14      11.4238      0.00000
     15      12.4926      0.00000
     16      12.7791      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9805      1.00000
      2      -9.1497      1.00000
      3      -7.7164      1.00000
      4      -5.8572      1.00000
      5      -3.5021      1.00000
      6      -0.7074      1.00000
      7       2.3957      1.00000
      8       5.3240     -0.00000
      9       6.0746     -0.00000
     10       8.4759     -0.00000
     11       8.6096     -0.00000
     12       9.7632      0.00000
     13      10.2828      0.00000
     14      11.4238      0.00000
     15      12.4915      0.00000
     16      12.7788      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4748      1.00000
      2      -6.6347      1.00000
      3      -5.1981      1.00000
      4      -3.3121      1.00000
      5      -0.9680      1.00000
      6       1.6375      1.00000
      7       2.5853      1.00000
      8       3.5357      0.03022
      9       4.8167     -0.00000
     10       5.0866     -0.00000
     11       6.5823     -0.00000
     12       7.6352     -0.00000
     13       8.1829     -0.00000
     14       8.6748     -0.00000
     15      10.5082      0.00000
     16      10.8062      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4748      1.00000
      2      -6.6347      1.00000
      3      -5.1981      1.00000
      4      -3.3121      1.00000
      5      -0.9680      1.00000
      6       1.6375      1.00000
      7       2.5853      1.00000
      8       3.5357      0.03018
      9       4.8167     -0.00000
     10       5.0866     -0.00000
     11       6.5823     -0.00000
     12       7.6352     -0.00000
     13       8.1829     -0.00000
     14       8.6748     -0.00000
     15      10.5081      0.00000
     16      10.8054      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4748      1.00000
      2      -6.6347      1.00000
      3      -5.1981      1.00000
      4      -3.3121      1.00000
      5      -0.9680      1.00000
      6       1.6375      1.00000
      7       2.5852      1.00000
      8       3.5357      0.03017
      9       4.8167     -0.00000
     10       5.0866     -0.00000
     11       6.5823     -0.00000
     12       7.6352     -0.00000
     13       8.1829     -0.00000
     14       8.6748     -0.00000
     15      10.5085      0.00000
     16      10.8093      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2899      1.00000
      2      -3.2827      1.00000
      3      -2.4492      1.00000
      4      -2.4205      1.00000
      5      -1.2563      1.00000
      6      -0.8591      1.00000
      7       0.7061      1.00000
      8       1.4331      1.00000
      9       3.3168      0.78773
     10       3.4843      0.15249
     11       5.7179     -0.00000
     12       6.0508     -0.00000
     13       8.3328     -0.00000
     14       8.8425     -0.00000
     15      10.3495      0.00000
     16      10.5642      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2899      1.00000
      2      -3.2827      1.00000
      3      -2.4492      1.00000
      4      -2.4205      1.00000
      5      -1.2563      1.00000
      6      -0.8591      1.00000
      7       0.7061      1.00000
      8       1.4331      1.00000
      9       3.3168      0.78778
     10       3.4843      0.15235
     11       5.7178     -0.00000
     12       6.0508     -0.00000
     13       8.3328     -0.00000
     14       8.8425     -0.00000
     15      10.3495      0.00000
     16      10.5644      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2899      1.00000
      2      -3.2827      1.00000
      3      -2.4492      1.00000
      4      -2.4205      1.00000
      5      -1.2563      1.00000
      6      -0.8591      1.00000
      7       0.7061      1.00000
      8       1.4331      1.00000
      9       3.3168      0.78791
     10       3.4844      0.15230
     11       5.7178     -0.00000
     12       6.0508     -0.00000
     13       8.3328     -0.00000
     14       8.8425     -0.00000
     15      10.3495      0.00000
     16      10.5642      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3104      1.00000
      2      -7.4746      1.00000
      3      -6.0383      1.00000
      4      -4.1572      1.00000
      5      -1.7951      1.00000
      6       0.9607      1.00000
      7       3.9227     -0.00055
      8       6.0699     -0.00000
      9       6.5470     -0.00000
     10       7.2584     -0.00000
     11       7.3325     -0.00000
     12       7.4799     -0.00000
     13       7.5758     -0.00000
     14       8.4076     -0.00000
     15       8.7843     -0.00000
     16      10.0638      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3104      1.00000
      2      -7.4746      1.00000
      3      -6.0383      1.00000
      4      -4.1572      1.00000
      5      -1.7951      1.00000
      6       0.9607      1.00000
      7       3.9227     -0.00055
      8       6.0699     -0.00000
      9       6.5470     -0.00000
     10       7.2584     -0.00000
     11       7.3325     -0.00000
     12       7.4799     -0.00000
     13       7.5758     -0.00000
     14       8.4076     -0.00000
     15       8.7843     -0.00000
     16      10.0624      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3104      1.00000
      2      -7.4746      1.00000
      3      -6.0383      1.00000
      4      -4.1572      1.00000
      5      -1.7951      1.00000
      6       0.9607      1.00000
      7       3.9227     -0.00055
      8       6.0699     -0.00000
      9       6.5470     -0.00000
     10       7.2584     -0.00000
     11       7.3325     -0.00000
     12       7.4799     -0.00000
     13       7.5758     -0.00000
     14       8.4076     -0.00000
     15       8.7843     -0.00000
     16      10.0602      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9549      1.00000
      2      -4.1129      1.00000
      3      -2.6901      1.00000
      4      -0.8332      1.00000
      5       0.0407      1.00000
      6       0.7292      1.00000
      7       1.6814      1.00000
      8       2.5913      1.00000
      9       4.1315     -0.00000
     10       4.3421     -0.00000
     11       4.9769     -0.00000
     12       5.7461     -0.00000
     13       6.6026     -0.00000
     14       7.3892     -0.00000
     15       7.4767     -0.00000
     16       8.8646      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9549      1.00000
      2      -4.1129      1.00000
      3      -2.6901      1.00000
      4      -0.8333      1.00000
      5       0.0407      1.00000
      6       0.7292      1.00000
      7       1.6814      1.00000
      8       2.5913      1.00000
      9       4.1315     -0.00000
     10       4.3421     -0.00000
     11       4.9769     -0.00000
     12       5.7461     -0.00000
     13       6.6026     -0.00000
     14       7.3892     -0.00000
     15       7.4767     -0.00000
     16       8.8651      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9549      1.00000
      2      -4.1129      1.00000
      3      -2.6901      1.00000
      4      -0.8333      1.00000
      5       0.0407      1.00000
      6       0.7292      1.00000
      7       1.6814      1.00000
      8       2.5913      1.00000
      9       4.1315     -0.00000
     10       4.3421     -0.00000
     11       4.9769     -0.00000
     12       5.7461     -0.00000
     13       6.6026     -0.00000
     14       7.3892     -0.00000
     15       7.4768     -0.00000
     16       8.9163      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9549      1.00000
      2      -4.1129      1.00000
      3      -2.6901      1.00000
      4      -0.8332      1.00000
      5       0.0407      1.00000
      6       0.7292      1.00000
      7       1.6814      1.00000
      8       2.5913      1.00000
      9       4.1315     -0.00000
     10       4.3421     -0.00000
     11       4.9769     -0.00000
     12       5.7461     -0.00000
     13       6.6026     -0.00000
     14       7.3892     -0.00000
     15       7.4767     -0.00000
     16       8.8479     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9549      1.00000
      2      -4.1129      1.00000
      3      -2.6901      1.00000
      4      -0.8333      1.00000
      5       0.0407      1.00000
      6       0.7292      1.00000
      7       1.6814      1.00000
      8       2.5913      1.00000
      9       4.1315     -0.00000
     10       4.3421     -0.00000
     11       4.9769     -0.00000
     12       5.7461     -0.00000
     13       6.6026     -0.00000
     14       7.3892     -0.00000
     15       7.4768     -0.00000
     16       8.9169      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9549      1.00000
      2      -4.1129      1.00000
      3      -2.6901      1.00000
      4      -0.8332      1.00000
      5       0.0407      1.00000
      6       0.7292      1.00000
      7       1.6814      1.00000
      8       2.5913      1.00000
      9       4.1315     -0.00000
     10       4.3421     -0.00000
     11       4.9769     -0.00000
     12       5.7461     -0.00000
     13       6.6026     -0.00000
     14       7.3892     -0.00000
     15       7.4767     -0.00000
     16       8.9282      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7514      1.00000
      2      -0.7453      1.00000
      3      -0.7254      1.00000
      4       0.0222      1.00000
      5       0.0569      1.00000
      6       0.0749      1.00000
      7       1.1021      1.00000
      8       1.1572      1.00000
      9       1.8067      1.00000
     10       2.7296      1.00002
     11       4.1436     -0.00000
     12       4.1627     -0.00000
     13       5.9211     -0.00000
     14       5.9741     -0.00000
     15       5.9747     -0.00000
     16       8.0617     -0.00000
 Fermi energy:         3.3901918580

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8145      1.00000
      2      -9.9861      1.00000
      3      -8.5550      1.00000
      4      -6.7071      1.00000
      5      -4.3646      1.00000
      6      -1.5541      1.00000
      7       1.5473      1.00000
      8       4.6056     -0.00000
      9       5.3808     -0.00000
     10       7.9115     -0.00000
     11       7.9646     -0.00000
     12      11.8842      0.00000
     13      12.1646      0.00000
     14      16.1227      0.00000
     15      16.1337      0.00000
     16      16.1547      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9805      1.00000
      2      -9.1497      1.00000
      3      -7.7164      1.00000
      4      -5.8572      1.00000
      5      -3.5022      1.00000
      6      -0.7074      1.00000
      7       2.3957      1.00000
      8       5.3240     -0.00000
      9       6.0746     -0.00000
     10       8.4758     -0.00000
     11       8.6095     -0.00000
     12       9.7632      0.00000
     13      10.2827      0.00000
     14      11.4238      0.00000
     15      12.4918      0.00000
     16      12.7820      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9805      1.00000
      2      -9.1497      1.00000
      3      -7.7164      1.00000
      4      -5.8572      1.00000
      5      -3.5022      1.00000
      6      -0.7074      1.00000
      7       2.3957      1.00000
      8       5.3240     -0.00000
      9       6.0746     -0.00000
     10       8.4758     -0.00000
     11       8.6096     -0.00000
     12       9.7632      0.00000
     13      10.2827      0.00000
     14      11.4238      0.00000
     15      12.4914      0.00000
     16      12.7805      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9805      1.00000
      2      -9.1497      1.00000
      3      -7.7164      1.00000
      4      -5.8572      1.00000
      5      -3.5022      1.00000
      6      -0.7074      1.00000
      7       2.3957      1.00000
      8       5.3240     -0.00000
      9       6.0746     -0.00000
     10       8.4758     -0.00000
     11       8.6096     -0.00000
     12       9.7632      0.00000
     13      10.2827      0.00000
     14      11.4238      0.00000
     15      12.4917      0.00000
     16      12.7804      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4748      1.00000
      2      -6.6348      1.00000
      3      -5.1981      1.00000
      4      -3.3121      1.00000
      5      -0.9681      1.00000
      6       1.6375      1.00000
      7       2.5852      1.00000
      8       3.5357      0.03034
      9       4.8166     -0.00000
     10       5.0866     -0.00000
     11       6.5823     -0.00000
     12       7.6352     -0.00000
     13       8.1829     -0.00000
     14       8.6748     -0.00000
     15      10.5083      0.00000
     16      10.8076      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4748      1.00000
      2      -6.6348      1.00000
      3      -5.1981      1.00000
      4      -3.3121      1.00000
      5      -0.9681      1.00000
      6       1.6375      1.00000
      7       2.5852      1.00000
      8       3.5357      0.03037
      9       4.8166     -0.00000
     10       5.0866     -0.00000
     11       6.5823     -0.00000
     12       7.6352     -0.00000
     13       8.1829     -0.00000
     14       8.6748     -0.00000
     15      10.5082      0.00000
     16      10.8053      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4748      1.00000
      2      -6.6348      1.00000
      3      -5.1981      1.00000
      4      -3.3121      1.00000
      5      -0.9681      1.00000
      6       1.6375      1.00000
      7       2.5852      1.00000
      8       3.5357      0.03037
      9       4.8166     -0.00000
     10       5.0866     -0.00000
     11       6.5823     -0.00000
     12       7.6352     -0.00000
     13       8.1829     -0.00000
     14       8.6748     -0.00000
     15      10.5085      0.00000
     16      10.8064      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2899      1.00000
      2      -3.2827      1.00000
      3      -2.4493      1.00000
      4      -2.4205      1.00000
      5      -1.2564      1.00000
      6      -0.8591      1.00000
      7       0.7061      1.00000
      8       1.4330      1.00000
      9       3.3167      0.78835
     10       3.4843      0.15258
     11       5.7178     -0.00000
     12       6.0508     -0.00000
     13       8.3327     -0.00000
     14       8.8425     -0.00000
     15      10.3494      0.00000
     16      10.5642      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2899      1.00000
      2      -3.2827      1.00000
      3      -2.4493      1.00000
      4      -2.4205      1.00000
      5      -1.2564      1.00000
      6      -0.8591      1.00000
      7       0.7061      1.00000
      8       1.4330      1.00000
      9       3.3167      0.78822
     10       3.4842      0.15267
     11       5.7178     -0.00000
     12       6.0508     -0.00000
     13       8.3327     -0.00000
     14       8.8425     -0.00000
     15      10.3495      0.00000
     16      10.5642      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2899      1.00000
      2      -3.2827      1.00000
      3      -2.4493      1.00000
      4      -2.4205      1.00000
      5      -1.2564      1.00000
      6      -0.8591      1.00000
      7       0.7061      1.00000
      8       1.4330      1.00000
      9       3.3167      0.78817
     10       3.4842      0.15267
     11       5.7178     -0.00000
     12       6.0508     -0.00000
     13       8.3327     -0.00000
     14       8.8425     -0.00000
     15      10.3494      0.00000
     16      10.5642      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3104      1.00000
      2      -7.4747      1.00000
      3      -6.0383      1.00000
      4      -4.1572      1.00000
      5      -1.7951      1.00000
      6       0.9606      1.00000
      7       3.9226     -0.00055
      8       6.0699     -0.00000
      9       6.5470     -0.00000
     10       7.2583     -0.00000
     11       7.3325     -0.00000
     12       7.4798     -0.00000
     13       7.5758     -0.00000
     14       8.4076     -0.00000
     15       8.7843     -0.00000
     16      10.0450      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.3104      1.00000
      2      -7.4747      1.00000
      3      -6.0383      1.00000
      4      -4.1572      1.00000
      5      -1.7951      1.00000
      6       0.9606      1.00000
      7       3.9226     -0.00055
      8       6.0699     -0.00000
      9       6.5470     -0.00000
     10       7.2583     -0.00000
     11       7.3325     -0.00000
     12       7.4798     -0.00000
     13       7.5758     -0.00000
     14       8.4076     -0.00000
     15       8.7843     -0.00000
     16      10.0462      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.3104      1.00000
      2      -7.4747      1.00000
      3      -6.0383      1.00000
      4      -4.1572      1.00000
      5      -1.7951      1.00000
      6       0.9606      1.00000
      7       3.9226     -0.00055
      8       6.0699     -0.00000
      9       6.5470     -0.00000
     10       7.2583     -0.00000
     11       7.3325     -0.00000
     12       7.4798     -0.00000
     13       7.5758     -0.00000
     14       8.4076     -0.00000
     15       8.7843     -0.00000
     16      10.0533      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9549      1.00000
      2      -4.1129      1.00000
      3      -2.6901      1.00000
      4      -0.8333      1.00000
      5       0.0407      1.00000
      6       0.7292      1.00000
      7       1.6814      1.00000
      8       2.5913      1.00000
      9       4.1314     -0.00000
     10       4.3421     -0.00000
     11       4.9768     -0.00000
     12       5.7461     -0.00000
     13       6.6026     -0.00000
     14       7.3892     -0.00000
     15       7.4767     -0.00000
     16       8.8558      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9549      1.00000
      2      -4.1129      1.00000
      3      -2.6901      1.00000
      4      -0.8333      1.00000
      5       0.0407      1.00000
      6       0.7292      1.00000
      7       1.6813      1.00000
      8       2.5913      1.00000
      9       4.1314     -0.00000
     10       4.3421     -0.00000
     11       4.9768     -0.00000
     12       5.7461     -0.00000
     13       6.6026     -0.00000
     14       7.3892     -0.00000
     15       7.4767     -0.00000
     16       8.8451     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9549      1.00000
      2      -4.1129      1.00000
      3      -2.6901      1.00000
      4      -0.8333      1.00000
      5       0.0407      1.00000
      6       0.7292      1.00000
      7       1.6814      1.00000
      8       2.5913      1.00000
      9       4.1314     -0.00000
     10       4.3421     -0.00000
     11       4.9768     -0.00000
     12       5.7461     -0.00000
     13       6.6026     -0.00000
     14       7.3892     -0.00000
     15       7.4767     -0.00000
     16       8.8562      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9549      1.00000
      2      -4.1129      1.00000
      3      -2.6901      1.00000
      4      -0.8333      1.00000
      5       0.0407      1.00000
      6       0.7292      1.00000
      7       1.6814      1.00000
      8       2.5913      1.00000
      9       4.1314     -0.00000
     10       4.3421     -0.00000
     11       4.9768     -0.00000
     12       5.7461     -0.00000
     13       6.6026     -0.00000
     14       7.3892     -0.00000
     15       7.4767     -0.00000
     16       8.8852      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9549      1.00000
      2      -4.1129      1.00000
      3      -2.6901      1.00000
      4      -0.8333      1.00000
      5       0.0407      1.00000
      6       0.7292      1.00000
      7       1.6814      1.00000
      8       2.5913      1.00000
      9       4.1314     -0.00000
     10       4.3421     -0.00000
     11       4.9768     -0.00000
     12       5.7461     -0.00000
     13       6.6026     -0.00000
     14       7.3892     -0.00000
     15       7.4767     -0.00000
     16       8.8487     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9549      1.00000
      2      -4.1129      1.00000
      3      -2.6901      1.00000
      4      -0.8333      1.00000
      5       0.0407      1.00000
      6       0.7292      1.00000
      7       1.6813      1.00000
      8       2.5913      1.00000
      9       4.1314     -0.00000
     10       4.3421     -0.00000
     11       4.9768     -0.00000
     12       5.7461     -0.00000
     13       6.6026     -0.00000
     14       7.3892     -0.00000
     15       7.4767     -0.00000
     16       8.8735      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7514      1.00000
      2      -0.7454      1.00000
      3      -0.7254      1.00000
      4       0.0221      1.00000
      5       0.0569      1.00000
      6       0.0748      1.00000
      7       1.1021      1.00000
      8       1.1572      1.00000
      9       1.8067      1.00000
     10       2.7296      1.00002
     11       4.1436     -0.00000
     12       4.1626     -0.00000
     13       5.9211     -0.00000
     14       5.9741     -0.00000
     15       5.9746     -0.00000
     16       8.0554     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.762  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.762  23.486  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.762  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.762  23.486  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.470  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.467   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.585 -62.793  -0.000  -0.168  -0.000   0.000  -0.010   0.000
-62.793  33.533   0.000   0.080   0.000  -0.000   0.007  -0.000
 -0.000   0.000   2.090  -0.000  -0.000  -0.324   0.000   0.000
 -0.168   0.080  -0.000   1.662   0.000   0.000  -0.256  -0.000
 -0.000   0.000  -0.000   0.000   2.090   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
 -0.010   0.007   0.000  -0.256  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.002   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.3972: real time     33.6420
    FORNL :  cpu time      0.3866: real time      0.3914
    FORCOR:  cpu time      1.9681: real time      1.9794
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.110E-04 0.201E-05 0.181E+03   0.436E-13 0.276E-13 -.180E+03   0.883E-05 -.200E-05 -.114E+01
   -.827E-05 -.484E-05 0.887E+02   -.315E-14 0.221E-14 -.895E+02   -.578E-05 0.897E-05 0.735E+00
   0.134E-04 0.103E-04 -.188E+01   -.124E-12 -.765E-13 0.171E+01   -.189E-05 -.159E-04 0.276E+00
   -.831E-05 0.109E-04 -.887E+02   0.117E-12 0.784E-13 0.896E+02   -.725E-05 -.112E-04 -.918E+00
   -.791E-04 0.448E-04 -.179E+03   -.426E-13 -.285E-13 0.178E+03   0.868E-04 -.528E-04 0.105E+01
 -----------------------------------------------------------------------------------------------
   -.962E-04 0.673E-04 -.171E-02   -.971E-14 0.313E-14 -.284E-13   0.808E-04 -.729E-04 0.241E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000002     -0.083515
      0.00000      0.00000      2.33311        -0.000011      0.000006     -0.044735
      1.42873      0.82488      4.66621         0.000014     -0.000004      0.098498
      2.85746      1.64976      7.05975        -0.000013      0.000002     -0.003930
      0.00000      0.00000      9.42644         0.000010     -0.000005      0.033682
 -----------------------------------------------------------------------------------
    total drift:                               -0.000013     -0.000008      0.001304


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14905127 eV

  energy  without entropy=      -14.14430939  energy(sigma->0) =      -14.14747064
 
 d Force =-0.1194583E-03[-0.172E-02, 0.148E-02]  d Energy =-0.1557287E-03 0.363E-04
 d Force =-0.1157556E+02[-0.116E+02,-0.115E+02]  d Ewald  =-0.1157558E+02 0.168E-04


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


    POTLOK:  cpu time      1.9680: real time      1.9795


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.555E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.3457
 eigenvalue spectrum of G is 11.3457


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


    WAVPRE:  cpu time      0.0060: real time      0.0601
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0227: real time      0.0229
    POTLOK:  cpu time      1.9673: real time      1.9789
    EDDIAG:  cpu time     40.7884: real time     41.1295
    CHARGE:  cpu time      0.1163: real time      0.1175
 writing wavefunctions
     LOOP+:  cpu time    842.9716: real time    850.3381


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


    POTLOK:  cpu time      0.7253: real time      0.7311
    SETDIJ:  cpu time      1.2367: real time      1.2421
    TRIAL :  cpu time     40.2165: real time     40.5579
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1154: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time     42.2985: real time     42.6531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1150550E-01  (-0.9067826E-02)
 number of electron      15.0000000 magnetization      -0.0000633
 augmentation part       -0.0038075 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18561961
  -Hartree energ DENC   =      -679.18653955
  -exchange      EXHF   =        33.24541940
  -V(xc)+E(xc)   XCENC  =       -83.58400487
  PAW double counting   =    103576.77942372  -103475.82675870
  entropy T*S    EENTRO =        -0.00314258
  eigenvalues    EBANDS =       -33.32873343
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.13753803 eV

  energy without entropy =      -14.13439545  energy(sigma->0) =      -14.13649050
  exchange ACFDT corr.  =        -0.00451246  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7234: real time      0.7290
    SETDIJ:  cpu time      1.2370: real time      1.2426
    TRIAL :  cpu time     40.3579: real time     40.7017
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1171: real time      0.1183
    --------------------------------------------
      LOOP:  cpu time     42.4372: real time     42.7934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4759515E-02  (-0.5715790E-02)
 number of electron      15.0000000 magnetization      -0.0000563
 augmentation part       -0.0037777 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18561961
  -Hartree energ DENC   =      -677.90807995
  -exchange      EXHF   =        33.23898084
  -V(xc)+E(xc)   XCENC  =       -83.58641019
  PAW double counting   =    103567.70899949  -103466.75618844
  entropy T*S    EENTRO =        -0.00290133
  eigenvalues    EBANDS =       -34.60346058
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14229755 eV

  energy without entropy =      -14.13939621  energy(sigma->0) =      -14.14133043
  exchange ACFDT corr.  =        -0.00436441  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7242: real time      0.7300
    SETDIJ:  cpu time      1.2362: real time      1.2417
    TRIAL :  cpu time     40.3720: real time     40.7147
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1168: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time     42.4509: real time     42.8060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3696417E-02  (-0.2422227E-02)
 number of electron      15.0000000 magnetization      -0.0000514
 augmentation part       -0.0037533 magnetization       0.0000034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18561961
  -Hartree energ DENC   =      -677.16087338
  -exchange      EXHF   =        33.23390477
  -V(xc)+E(xc)   XCENC  =       -83.58835317
  PAW double counting   =    103589.84771399  -103488.89484716
  entropy T*S    EENTRO =        -0.00285001
  eigenvalues    EBANDS =       -35.34764153
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14599396 eV

  energy without entropy =      -14.14314395  energy(sigma->0) =      -14.14504396
  exchange ACFDT corr.  =        -0.00418724  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.7229: real time      0.7288
    SETDIJ:  cpu time      1.2414: real time      1.2468
    TRIAL :  cpu time     40.1161: real time     40.4555
    CORREC:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1158: real time      0.1170
    --------------------------------------------
      LOOP:  cpu time     42.1983: real time     42.5503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1596617E-02  (-0.1730792E-02)
 number of electron      15.0000000 magnetization      -0.0000487
 augmentation part       -0.0037405 magnetization       0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18561961
  -Hartree energ DENC   =      -677.35180698
  -exchange      EXHF   =        33.23252015
  -V(xc)+E(xc)   XCENC  =       -83.58889276
  PAW double counting   =    103631.44027851  -103530.48746781
  entropy T*S    EENTRO =        -0.00290970
  eigenvalues    EBANDS =       -35.15637554
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14759058 eV

  energy without entropy =      -14.14468088  energy(sigma->0) =      -14.14662068
  exchange ACFDT corr.  =        -0.00414764  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.7235: real time      0.7293
    SETDIJ:  cpu time      1.2398: real time      1.2452
    TRIAL :  cpu time     40.2988: real time     40.6387
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1169: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time     42.3812: real time     42.7336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9113312E-03  (-0.6642542E-03)
 number of electron      15.0000000 magnetization      -0.0000471
 augmentation part       -0.0037333 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18561961
  -Hartree energ DENC   =      -677.73882685
  -exchange      EXHF   =        33.23318571
  -V(xc)+E(xc)   XCENC  =       -83.58867355
  PAW double counting   =    103677.28476988  -103576.33221570
  entropy T*S    EENTRO =        -0.00291278
  eigenvalues    EBANDS =       -34.77083556
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14850191 eV

  energy without entropy =      -14.14558913  energy(sigma->0) =      -14.14753098
  exchange ACFDT corr.  =        -0.00418947  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7302
    SETDIJ:  cpu time      1.2401: real time      1.2459
    TRIAL :  cpu time     40.7371: real time     41.0827
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1163: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time     42.8197: real time     43.1779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4835299E-03  (-0.3716824E-03)
 number of electron      15.0000000 magnetization      -0.0000456
 augmentation part       -0.0037229 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18561961
  -Hartree energ DENC   =      -677.79776100
  -exchange      EXHF   =        33.23406966
  -V(xc)+E(xc)   XCENC  =       -83.58842686
  PAW double counting   =    103729.43459889  -103628.48223215
  entropy T*S    EENTRO =        -0.00288685
  eigenvalues    EBANDS =       -34.71332506
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14898544 eV

  energy without entropy =      -14.14609859  energy(sigma->0) =      -14.14802316
  exchange ACFDT corr.  =        -0.00419088  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7296
    SETDIJ:  cpu time      1.2377: real time      1.2436
    TRIAL :  cpu time     40.1787: real time     40.5199
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1164: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time     42.2590: real time     42.6127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2027080E-03  (-0.2189162E-03)
 number of electron      15.0000000 magnetization      -0.0000436
 augmentation part       -0.0037070 magnetization       0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18561961
  -Hartree energ DENC   =      -677.66895590
  -exchange      EXHF   =        33.23457618
  -V(xc)+E(xc)   XCENC  =       -83.58830862
  PAW double counting   =    103783.75077083  -103682.79854610
  entropy T*S    EENTRO =        -0.00288196
  eigenvalues    EBANDS =       -34.84284153
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14918815 eV

  energy without entropy =      -14.14630619  energy(sigma->0) =      -14.14822750
  exchange ACFDT corr.  =        -0.00417173  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.7245: real time      0.7304
    SETDIJ:  cpu time      1.2391: real time      1.2446
    TRIAL :  cpu time     40.0838: real time     40.4236
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1174: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time     42.1665: real time     42.5189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1342089E-03  (-0.1072364E-03)
 number of electron      15.0000000 magnetization      -0.0000412
 augmentation part       -0.0036879 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18561961
  -Hartree energ DENC   =      -677.63210913
  -exchange      EXHF   =        33.23492659
  -V(xc)+E(xc)   XCENC  =       -83.58820150
  PAW double counting   =    103836.24653181  -103735.29437648
  entropy T*S    EENTRO =        -0.00287484
  eigenvalues    EBANDS =       -34.88021554
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14932236 eV

  energy without entropy =      -14.14644752  energy(sigma->0) =      -14.14836408
  exchange ACFDT corr.  =        -0.00416783  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.7242: real time      0.7301
    SETDIJ:  cpu time      1.2433: real time      1.2490
    TRIAL :  cpu time     40.3330: real time     40.6727
    CORREC:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.1166: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     42.4186: real time     42.7713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8527674E-04  (-0.8175514E-04)
 number of electron      15.0000000 magnetization      -0.0000386
 augmentation part       -0.0036676 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18561961
  -Hartree energ DENC   =      -677.70549545
  -exchange      EXHF   =        33.23520308
  -V(xc)+E(xc)   XCENC  =       -83.58810676
  PAW double counting   =    103887.07021279  -103786.11800999
  entropy T*S    EENTRO =        -0.00285716
  eigenvalues    EBANDS =       -34.80734031
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14940763 eV

  energy without entropy =      -14.14655048  energy(sigma->0) =      -14.14845525
  exchange ACFDT corr.  =        -0.00416187  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.7230: real time      0.7288
    SETDIJ:  cpu time      1.2336: real time      1.2390
    TRIAL :  cpu time     40.1920: real time     40.5314
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1152: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time     42.2655: real time     42.6174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4993407E-04  (-0.4208587E-04)
 number of electron      15.0000000 magnetization      -0.0000361
 augmentation part       -0.0036479 magnetization       0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18561961
  -Hartree energ DENC   =      -677.75918863
  -exchange      EXHF   =        33.23522771
  -V(xc)+E(xc)   XCENC  =       -83.58810434
  PAW double counting   =    103933.79449328  -103832.84226379
  entropy T*S    EENTRO =        -0.00283921
  eigenvalues    EBANDS =       -34.75376850
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14945757 eV

  energy without entropy =      -14.14661836  energy(sigma->0) =      -14.14851117
  exchange ACFDT corr.  =        -0.00414830  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.7238: real time      0.7297
    SETDIJ:  cpu time      1.2371: real time      1.2428
    TRIAL :  cpu time     40.3316: real time     40.6743
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1169: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time     42.4119: real time     42.7675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3110224E-04  (-0.1984649E-04)
 number of electron      15.0000000 magnetization      -0.0000340
 augmentation part       -0.0036310 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18561961
  -Hartree energ DENC   =      -677.73720608
  -exchange      EXHF   =        33.23501865
  -V(xc)+E(xc)   XCENC  =       -83.58818330
  PAW double counting   =    103974.09606233  -103873.14382650
  entropy T*S    EENTRO =        -0.00282153
  eigenvalues    EBANDS =       -34.77551841
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14948867 eV

  energy without entropy =      -14.14666714  energy(sigma->0) =      -14.14854816
  exchange ACFDT corr.  =        -0.00413495  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time      0.7246: real time      0.7305
    SETDIJ:  cpu time      1.2407: real time      1.2461
    TRIAL :  cpu time     40.4710: real time     40.8114
    CORREC:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1161: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time     42.5541: real time     42.9070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360517E-04  (-0.1157649E-04)
 number of electron      15.0000000 magnetization      -0.0000323
 augmentation part       -0.0036171 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18561961
  -Hartree energ DENC   =      -677.69016293
  -exchange      EXHF   =        33.23482711
  -V(xc)+E(xc)   XCENC  =       -83.58826204
  PAW double counting   =    104008.37725143  -103907.42499918
  entropy T*S    EENTRO =        -0.00280913
  eigenvalues    EBANDS =       -34.82233899
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14950228 eV

  energy without entropy =      -14.14669315  energy(sigma->0) =      -14.14856590
  exchange ACFDT corr.  =        -0.00412195  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  13)  ---------------------------------------


    POTLOK:  cpu time      0.7239: real time      0.7295
    SETDIJ:  cpu time      1.2362: real time      1.2423
    TRIAL :  cpu time     40.1923: real time     40.5343
    CORREC:  cpu time      0.0012: real time      0.0012
    EDDIAG:  cpu time     40.6984: real time     41.0436
    CHARGE:  cpu time      0.1166: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time     82.9692: real time     83.6694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7005132E-05  (-0.4774905E-05)
 number of electron      15.0000000 magnetization      -0.0000309
 augmentation part       -0.0036055 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       379.18561961
  -Hartree energ DENC   =      -677.67605730
  -exchange      EXHF   =        33.23487737
  -V(xc)+E(xc)   XCENC  =       -83.58828307
  PAW double counting   =    104038.04428917  -103937.09204601
  entropy T*S    EENTRO =        -0.00280553
  eigenvalues    EBANDS =       -34.83640574
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -14.14950928 eV

  energy without entropy =      -14.14670375  energy(sigma->0) =      -14.14857410
  exchange ACFDT corr.  =        -0.00411274  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0148


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7359       2 -69.8361       3 -69.5994       4 -69.9018       5 -69.8106
 
 
 
 E-fermi :   3.3898     XC(G=0):  -5.1294     alpha+bet : -8.9779

 Fermi energy:         3.3897604396

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7933      1.00000
      2      -9.9656      1.00000
      3      -8.5407      1.00000
      4      -6.7050      1.00000
      5      -4.3755      1.00000
      6      -1.5532      1.00000
      7       1.5307      1.00000
      8       4.5878     -0.00000
      9       5.3693     -0.00000
     10       7.9069     -0.00000
     11       7.9503     -0.00000
     12      11.8778      0.00000
     13      12.1555      0.00000
     14      16.1398      0.00000
     15      16.1544      0.00000
     16      16.1745      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9592      1.00000
      2      -9.1291      1.00000
      3      -7.7021      1.00000
      4      -5.8551      1.00000
      5      -3.5134      1.00000
      6      -0.7065      1.00000
      7       2.3794      1.00000
      8       5.3071     -0.00000
      9       6.0633     -0.00000
     10       8.4716     -0.00000
     11       8.6006     -0.00000
     12       9.7775      0.00000
     13      10.3040      0.00000
     14      11.4367      0.00000
     15      12.4833      0.00000
     16      12.7717      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9592      1.00000
      2      -9.1291      1.00000
      3      -7.7021      1.00000
      4      -5.8551      1.00000
      5      -3.5134      1.00000
      6      -0.7065      1.00000
      7       2.3794      1.00000
      8       5.3071     -0.00000
      9       6.0633     -0.00000
     10       8.4716     -0.00000
     11       8.6006     -0.00000
     12       9.7775      0.00000
     13      10.3040      0.00000
     14      11.4367      0.00000
     15      12.4843      0.00000
     16      12.7747      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9592      1.00000
      2      -9.1291      1.00000
      3      -7.7021      1.00000
      4      -5.8551      1.00000
      5      -3.5134      1.00000
      6      -0.7065      1.00000
      7       2.3794      1.00000
      8       5.3071     -0.00000
      9       6.0633     -0.00000
     10       8.4716     -0.00000
     11       8.6006     -0.00000
     12       9.7775      0.00000
     13      10.3040      0.00000
     14      11.4367      0.00000
     15      12.4835      0.00000
     16      12.7753      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.6135      1.00000
      3      -5.1837      1.00000
      4      -3.3101      1.00000
      5      -0.9800      1.00000
      6       1.6417      1.00000
      7       2.6040      1.00000
      8       3.5581     -0.00218
      9       4.8271     -0.00000
     10       5.0751     -0.00000
     11       6.5843     -0.00000
     12       7.6187     -0.00000
     13       8.1716     -0.00000
     14       8.6639     -0.00000
     15      10.5021      0.00000
     16      10.7951      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.6135      1.00000
      3      -5.1837      1.00000
      4      -3.3101      1.00000
      5      -0.9800      1.00000
      6       1.6417      1.00000
      7       2.6040      1.00000
      8       3.5581     -0.00218
      9       4.8271     -0.00000
     10       5.0751     -0.00000
     11       6.5843     -0.00000
     12       7.6187     -0.00000
     13       8.1716     -0.00000
     14       8.6639     -0.00000
     15      10.5020      0.00000
     16      10.7942      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.6135      1.00000
      3      -5.1837      1.00000
      4      -3.3101      1.00000
      5      -0.9800      1.00000
      6       1.6417      1.00000
      7       2.6040      1.00000
      8       3.5581     -0.00218
      9       4.8271     -0.00000
     10       5.0751     -0.00000
     11       6.5843     -0.00000
     12       7.6187     -0.00000
     13       8.1716     -0.00000
     14       8.6639     -0.00000
     15      10.5024      0.00000
     16      10.7973      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2677      1.00000
      2      -3.2608      1.00000
      3      -2.4259      1.00000
      4      -2.3972      1.00000
      5      -1.2404      1.00000
      6      -0.8450      1.00000
      7       0.7091      1.00000
      8       1.4326      1.00000
      9       3.3019      0.82953
     10       3.4710      0.17601
     11       5.7176     -0.00000
     12       6.0494     -0.00000
     13       8.3146     -0.00000
     14       8.8300     -0.00000
     15      10.3695      0.00000
     16      10.5614      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2677      1.00000
      2      -3.2608      1.00000
      3      -2.4259      1.00000
      4      -2.3972      1.00000
      5      -1.2404      1.00000
      6      -0.8450      1.00000
      7       0.7091      1.00000
      8       1.4326      1.00000
      9       3.3019      0.82964
     10       3.4710      0.17595
     11       5.7176     -0.00000
     12       6.0494     -0.00000
     13       8.3146     -0.00000
     14       8.8300     -0.00000
     15      10.3695      0.00000
     16      10.5615      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2677      1.00000
      2      -3.2608      1.00000
      3      -2.4259      1.00000
      4      -2.3972      1.00000
      5      -1.2404      1.00000
      6      -0.8450      1.00000
      7       0.7091      1.00000
      8       1.4326      1.00000
      9       3.3018      0.82966
     10       3.4710      0.17592
     11       5.7175     -0.00000
     12       6.0494     -0.00000
     13       8.3146     -0.00000
     14       8.8300     -0.00000
     15      10.3695      0.00000
     16      10.5614      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2890      1.00000
      2      -7.4537      1.00000
      3      -6.0239      1.00000
      4      -4.1552      1.00000
      5      -1.8069      1.00000
      6       0.9615      1.00000
      7       3.9099     -0.00070
      8       6.0784     -0.00000
      9       6.5627     -0.00000
     10       7.2766     -0.00000
     11       7.3330     -0.00000
     12       7.4990     -0.00000
     13       7.5674     -0.00000
     14       8.4218     -0.00000
     15       8.7964     -0.00000
     16      10.0608      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2890      1.00000
      2      -7.4537      1.00000
      3      -6.0239      1.00000
      4      -4.1552      1.00000
      5      -1.8069      1.00000
      6       0.9615      1.00000
      7       3.9099     -0.00070
      8       6.0784     -0.00000
      9       6.5627     -0.00000
     10       7.2766     -0.00000
     11       7.3330     -0.00000
     12       7.4990     -0.00000
     13       7.5674     -0.00000
     14       8.4218     -0.00000
     15       8.7964     -0.00000
     16      10.0574      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2890      1.00000
      2      -7.4537      1.00000
      3      -6.0239      1.00000
      4      -4.1552      1.00000
      5      -1.8069      1.00000
      6       0.9615      1.00000
      7       3.9099     -0.00070
      8       6.0784     -0.00000
      9       6.5627     -0.00000
     10       7.2766     -0.00000
     11       7.3330     -0.00000
     12       7.4990     -0.00000
     13       7.5674     -0.00000
     14       8.4218     -0.00000
     15       8.7964     -0.00000
     16      10.0540      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9333      1.00000
      2      -4.0910      1.00000
      3      -2.6753      1.00000
      4      -0.8297      1.00000
      5       0.0615      1.00000
      6       0.7463      1.00000
      7       1.6809      1.00000
      8       2.6006      1.00000
      9       4.1365     -0.00000
     10       4.3437     -0.00000
     11       4.9935     -0.00000
     12       5.7595     -0.00000
     13       6.6007     -0.00000
     14       7.3851     -0.00000
     15       7.4699     -0.00000
     16       8.8611      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9333      1.00000
      2      -4.0910      1.00000
      3      -2.6753      1.00000
      4      -0.8297      1.00000
      5       0.0615      1.00000
      6       0.7463      1.00000
      7       1.6809      1.00000
      8       2.6006      1.00000
      9       4.1365     -0.00000
     10       4.3437     -0.00000
     11       4.9935     -0.00000
     12       5.7595     -0.00000
     13       6.6007     -0.00000
     14       7.3851     -0.00000
     15       7.4699     -0.00000
     16       8.8615      0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9333      1.00000
      2      -4.0910      1.00000
      3      -2.6753      1.00000
      4      -0.8297      1.00000
      5       0.0615      1.00000
      6       0.7463      1.00000
      7       1.6809      1.00000
      8       2.6006      1.00000
      9       4.1365     -0.00000
     10       4.3437     -0.00000
     11       4.9935     -0.00000
     12       5.7595     -0.00000
     13       6.6007     -0.00000
     14       7.3851     -0.00000
     15       7.4699     -0.00000
     16       8.9147      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9333      1.00000
      2      -4.0910      1.00000
      3      -2.6753      1.00000
      4      -0.8297      1.00000
      5       0.0615      1.00000
      6       0.7463      1.00000
      7       1.6809      1.00000
      8       2.6006      1.00000
      9       4.1365     -0.00000
     10       4.3437     -0.00000
     11       4.9935     -0.00000
     12       5.7595     -0.00000
     13       6.6007     -0.00000
     14       7.3851     -0.00000
     15       7.4699     -0.00000
     16       8.8447     -0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9333      1.00000
      2      -4.0910      1.00000
      3      -2.6753      1.00000
      4      -0.8297      1.00000
      5       0.0615      1.00000
      6       0.7463      1.00000
      7       1.6809      1.00000
      8       2.6006      1.00000
      9       4.1365     -0.00000
     10       4.3437     -0.00000
     11       4.9935     -0.00000
     12       5.7595     -0.00000
     13       6.6007     -0.00000
     14       7.3851     -0.00000
     15       7.4699     -0.00000
     16       8.9153      0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9333      1.00000
      2      -4.0910      1.00000
      3      -2.6753      1.00000
      4      -0.8297      1.00000
      5       0.0615      1.00000
      6       0.7463      1.00000
      7       1.6809      1.00000
      8       2.6006      1.00000
      9       4.1365     -0.00000
     10       4.3437     -0.00000
     11       4.9935     -0.00000
     12       5.7595     -0.00000
     13       6.6007     -0.00000
     14       7.3851     -0.00000
     15       7.4699     -0.00000
     16       8.9277      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7304      1.00000
      2      -0.7226      1.00000
      3      -0.7049      1.00000
      4       0.0437      1.00000
      5       0.0771      1.00000
      6       0.0996      1.00000
      7       1.1149      1.00000
      8       1.1778      1.00000
      9       1.8182      1.00000
     10       2.7338      1.00002
     11       4.1459     -0.00000
     12       4.1599     -0.00000
     13       5.9043     -0.00000
     14       5.9605     -0.00000
     15       5.9694     -0.00000
     16       8.0591     -0.00000
 Fermi energy:         3.3897604396

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.7933      1.00000
      2      -9.9656      1.00000
      3      -8.5407      1.00000
      4      -6.7050      1.00000
      5      -4.3755      1.00000
      6      -1.5532      1.00000
      7       1.5307      1.00000
      8       4.5877     -0.00000
      9       5.3693     -0.00000
     10       7.9069     -0.00000
     11       7.9503     -0.00000
     12      11.8778      0.00000
     13      12.1555      0.00000
     14      16.1409      0.00000
     15      16.1524      0.00000
     16      16.1748      0.00000

 k-point     2 :       0.1667   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9592      1.00000
      2      -9.1291      1.00000
      3      -7.7021      1.00000
      4      -5.8551      1.00000
      5      -3.5135      1.00000
      6      -0.7065      1.00000
      7       2.3794      1.00000
      8       5.3070     -0.00000
      9       6.0633     -0.00000
     10       8.4716     -0.00000
     11       8.6006     -0.00000
     12       9.7775      0.00000
     13      10.3040      0.00000
     14      11.4367      0.00000
     15      12.4838      0.00000
     16      12.7775      0.00000

 k-point     3 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9592      1.00000
      2      -9.1291      1.00000
      3      -7.7021      1.00000
      4      -5.8551      1.00000
      5      -3.5135      1.00000
      6      -0.7065      1.00000
      7       2.3794      1.00000
      8       5.3070     -0.00000
      9       6.0633     -0.00000
     10       8.4716     -0.00000
     11       8.6006     -0.00000
     12       9.7775      0.00000
     13      10.3040      0.00000
     14      11.4367      0.00000
     15      12.4833      0.00000
     16      12.7770      0.00000

 k-point     4 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9592      1.00000
      2      -9.1291      1.00000
      3      -7.7021      1.00000
      4      -5.8551      1.00000
      5      -3.5135      1.00000
      6      -0.7065      1.00000
      7       2.3794      1.00000
      8       5.3070     -0.00000
      9       6.0633     -0.00000
     10       8.4716     -0.00000
     11       8.6006     -0.00000
     12       9.7775      0.00000
     13      10.3040      0.00000
     14      11.4367      0.00000
     15      12.4836      0.00000
     16      12.7757      0.00000

 k-point     5 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.6135      1.00000
      3      -5.1837      1.00000
      4      -3.3101      1.00000
      5      -0.9801      1.00000
      6       1.6417      1.00000
      7       2.6040      1.00000
      8       3.5581     -0.00217
      9       4.8270     -0.00000
     10       5.0751     -0.00000
     11       6.5843     -0.00000
     12       7.6187     -0.00000
     13       8.1717     -0.00000
     14       8.6638     -0.00000
     15      10.5022      0.00000
     16      10.7961      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.6135      1.00000
      3      -5.1837      1.00000
      4      -3.3101      1.00000
      5      -0.9801      1.00000
      6       1.6417      1.00000
      7       2.6040      1.00000
      8       3.5581     -0.00218
      9       4.8270     -0.00000
     10       5.0751     -0.00000
     11       6.5843     -0.00000
     12       7.6187     -0.00000
     13       8.1717     -0.00000
     14       8.6638     -0.00000
     15      10.5021      0.00000
     16      10.7941      0.00000

 k-point     7 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.6135      1.00000
      3      -5.1837      1.00000
      4      -3.3101      1.00000
      5      -0.9801      1.00000
      6       1.6417      1.00000
      7       2.6040      1.00000
      8       3.5581     -0.00218
      9       4.8271     -0.00000
     10       5.0751     -0.00000
     11       6.5843     -0.00000
     12       7.6187     -0.00000
     13       8.1717     -0.00000
     14       8.6638     -0.00000
     15      10.5023      0.00000
     16      10.7948      0.00000

 k-point     8 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.2677      1.00000
      2      -3.2608      1.00000
      3      -2.4259      1.00000
      4      -2.3972      1.00000
      5      -1.2405      1.00000
      6      -0.8450      1.00000
      7       0.7091      1.00000
      8       1.4325      1.00000
      9       3.3018      0.82988
     10       3.4710      0.17605
     11       5.7175     -0.00000
     12       6.0494     -0.00000
     13       8.3146     -0.00000
     14       8.8300     -0.00000
     15      10.3695      0.00000
     16      10.5614      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2677      1.00000
      2      -3.2608      1.00000
      3      -2.4259      1.00000
      4      -2.3972      1.00000
      5      -1.2405      1.00000
      6      -0.8450      1.00000
      7       0.7091      1.00000
      8       1.4326      1.00000
      9       3.3018      0.82979
     10       3.4710      0.17614
     11       5.7175     -0.00000
     12       6.0493     -0.00000
     13       8.3146     -0.00000
     14       8.8300     -0.00000
     15      10.3695      0.00000
     16      10.5614      0.00000

 k-point    10 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.2677      1.00000
      2      -3.2608      1.00000
      3      -2.4259      1.00000
      4      -2.3972      1.00000
      5      -1.2405      1.00000
      6      -0.8450      1.00000
      7       0.7091      1.00000
      8       1.4326      1.00000
      9       3.3018      0.82976
     10       3.4710      0.17617
     11       5.7175     -0.00000
     12       6.0493     -0.00000
     13       8.3146     -0.00000
     14       8.8300     -0.00000
     15      10.3695      0.00000
     16      10.5614      0.00000

 k-point    11 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2890      1.00000
      2      -7.4537      1.00000
      3      -6.0239      1.00000
      4      -4.1552      1.00000
      5      -1.8069      1.00000
      6       0.9615      1.00000
      7       3.9099     -0.00070
      8       6.0784     -0.00000
      9       6.5627     -0.00000
     10       7.2766     -0.00000
     11       7.3330     -0.00000
     12       7.4990     -0.00000
     13       7.5674     -0.00000
     14       8.4218     -0.00000
     15       8.7964     -0.00000
     16      10.0336      0.00000

 k-point    12 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.2890      1.00000
      2      -7.4537      1.00000
      3      -6.0239      1.00000
      4      -4.1552      1.00000
      5      -1.8069      1.00000
      6       0.9615      1.00000
      7       3.9099     -0.00070
      8       6.0784     -0.00000
      9       6.5627     -0.00000
     10       7.2766     -0.00000
     11       7.3330     -0.00000
     12       7.4990     -0.00000
     13       7.5675     -0.00000
     14       8.4218     -0.00000
     15       8.7964     -0.00000
     16      10.0343      0.00000

 k-point    13 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.2890      1.00000
      2      -7.4537      1.00000
      3      -6.0239      1.00000
      4      -4.1552      1.00000
      5      -1.8069      1.00000
      6       0.9615      1.00000
      7       3.9099     -0.00070
      8       6.0784     -0.00000
      9       6.5627     -0.00000
     10       7.2766     -0.00000
     11       7.3330     -0.00000
     12       7.4990     -0.00000
     13       7.5675     -0.00000
     14       8.4218     -0.00000
     15       8.7964     -0.00000
     16      10.0471      0.00000

 k-point    14 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9333      1.00000
      2      -4.0910      1.00000
      3      -2.6753      1.00000
      4      -0.8297      1.00000
      5       0.0615      1.00000
      6       0.7463      1.00000
      7       1.6808      1.00000
      8       2.6006      1.00000
      9       4.1365     -0.00000
     10       4.3437     -0.00000
     11       4.9935     -0.00000
     12       5.7595     -0.00000
     13       6.6007     -0.00000
     14       7.3851     -0.00000
     15       7.4699     -0.00000
     16       8.8525      0.00000

 k-point    15 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9333      1.00000
      2      -4.0910      1.00000
      3      -2.6753      1.00000
      4      -0.8298      1.00000
      5       0.0615      1.00000
      6       0.7463      1.00000
      7       1.6809      1.00000
      8       2.6006      1.00000
      9       4.1365     -0.00000
     10       4.3437     -0.00000
     11       4.9935     -0.00000
     12       5.7595     -0.00000
     13       6.6007     -0.00000
     14       7.3851     -0.00000
     15       7.4699     -0.00000
     16       8.8425     -0.00000

 k-point    16 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9333      1.00000
      2      -4.0910      1.00000
      3      -2.6753      1.00000
      4      -0.8297      1.00000
      5       0.0615      1.00000
      6       0.7463      1.00000
      7       1.6808      1.00000
      8       2.6006      1.00000
      9       4.1365     -0.00000
     10       4.3437     -0.00000
     11       4.9935     -0.00000
     12       5.7595     -0.00000
     13       6.6007     -0.00000
     14       7.3851     -0.00000
     15       7.4699     -0.00000
     16       8.8524      0.00000

 k-point    17 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -4.9333      1.00000
      2      -4.0910      1.00000
      3      -2.6753      1.00000
      4      -0.8297      1.00000
      5       0.0615      1.00000
      6       0.7463      1.00000
      7       1.6808      1.00000
      8       2.6006      1.00000
      9       4.1365     -0.00000
     10       4.3437     -0.00000
     11       4.9935     -0.00000
     12       5.7595     -0.00000
     13       6.6007     -0.00000
     14       7.3850     -0.00000
     15       7.4699     -0.00000
     16       8.8808      0.00000

 k-point    18 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9333      1.00000
      2      -4.0910      1.00000
      3      -2.6753      1.00000
      4      -0.8298      1.00000
      5       0.0615      1.00000
      6       0.7463      1.00000
      7       1.6808      1.00000
      8       2.6006      1.00000
      9       4.1365     -0.00000
     10       4.3437     -0.00000
     11       4.9935     -0.00000
     12       5.7595     -0.00000
     13       6.6007     -0.00000
     14       7.3851     -0.00000
     15       7.4699     -0.00000
     16       8.8458     -0.00000

 k-point    19 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -4.9333      1.00000
      2      -4.0910      1.00000
      3      -2.6753      1.00000
      4      -0.8297      1.00000
      5       0.0615      1.00000
      6       0.7463      1.00000
      7       1.6809      1.00000
      8       2.6006      1.00000
      9       4.1365     -0.00000
     10       4.3437     -0.00000
     11       4.9935     -0.00000
     12       5.7595     -0.00000
     13       6.6007     -0.00000
     14       7.3851     -0.00000
     15       7.4699     -0.00000
     16       8.8688      0.00000

 k-point    20 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -0.7304      1.00000
      2      -0.7226      1.00000
      3      -0.7049      1.00000
      4       0.0438      1.00000
      5       0.0770      1.00000
      6       0.0996      1.00000
      7       1.1149      1.00000
      8       1.1778      1.00000
      9       1.8182      1.00000
     10       2.7338      1.00002
     11       4.1459     -0.00000
     12       4.1599     -0.00000
     13       5.9043     -0.00000
     14       5.9605     -0.00000
     15       5.9693     -0.00000
     16       8.0514     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.062  13.761   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.761  23.484   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.467  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.470   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
  0.000   0.000   5.467  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.470   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.062  13.761  -0.000  -0.002   0.000  -0.000  -0.006  -0.000
 13.761  23.484  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.467   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.470   0.000
  0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.467
 -0.000  -0.000   5.467   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.470   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.467   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
117.682 -62.845   0.000  -0.176   0.000  -0.000  -0.009  -0.000
-62.845  33.561  -0.000   0.084  -0.000   0.000   0.006   0.000
  0.000  -0.000   2.090   0.000   0.000  -0.324  -0.000  -0.000
 -0.176   0.084   0.000   1.659  -0.000  -0.000  -0.255   0.000
  0.000  -0.000   0.000  -0.000   2.090  -0.000   0.000  -0.324
 -0.000   0.000  -0.324  -0.000  -0.000   0.050   0.000   0.000
 -0.009   0.006  -0.000  -0.255   0.000   0.000   0.039  -0.000
 -0.000   0.000  -0.000   0.000  -0.324   0.000  -0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0018: real time      0.0018
    FORHF :  cpu time     33.1664: real time     33.4116
    FORNL :  cpu time      0.3837: real time      0.3884
    FORCOR:  cpu time      1.9663: real time      1.9783
    OFIELD:  cpu time      0.0005: real time      0.0005

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.522E-04 -.106E-04 0.180E+03   0.436E-13 0.276E-13 -.180E+03   -.555E-04 0.115E-04 -.113E+01
   0.525E-05 0.823E-05 0.883E+02   -.315E-14 0.191E-14 -.891E+02   0.401E-05 -.111E-04 0.737E+00
   -.116E-04 0.169E-05 -.229E+01   -.118E-12 -.711E-13 0.209E+01   0.638E-05 0.288E-06 0.314E+00
   0.111E-04 -.464E-05 -.885E+02   0.105E-12 0.689E-13 0.894E+02   -.516E-05 0.779E-05 -.919E+00
   0.114E-03 -.370E-04 -.178E+03   -.367E-13 -.241E-13 0.177E+03   -.130E-03 0.422E-04 0.966E+00
 -----------------------------------------------------------------------------------------------
   0.179E-03 -.456E-04 0.157E-01   -.971E-14 0.313E-14 -.568E-13   -.180E-03 0.507E-04 -.279E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000001     -0.086893
      0.00000      0.00000      2.33311         0.000010     -0.000004     -0.031770
      1.42873      0.82488      4.66621        -0.000004      0.000001      0.111536
      2.85746      1.64976      7.07004         0.000007      0.000001      0.002969
      0.00000      0.00000      9.44967        -0.000012      0.000003      0.004158
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007      0.000007     -0.012696


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.14950928 eV

  energy  without entropy=      -14.14670375  energy(sigma->0) =      -14.14857410
 
 d Force = 0.4345895E-03[ 0.127E-03, 0.742E-03]  d Energy = 0.4580088E-03-0.234E-04
 d Force = 0.5047513E+01[ 0.504E+01, 0.506E+01]  d Ewald  = 0.5047514E+01-0.136E-05


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


    POTLOK:  cpu time      1.9534: real time      1.9652


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.126E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  13.8648
 eigenvalue spectrum of G is 13.8648


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    629.2296: real time    634.8470
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    52809. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        892. kBytes
   fftplans  :       4460. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       5983. kBytes
   wavefun   :       5160. kBytes
   fock_wrk  :       3097. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    11595.173
                            User time (sec):    10996.970
                          System time (sec):      598.203
                         Elapsed time (sec):    11699.064
  
                   Maximum memory used (kb):      265456.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       116647
                          Major page faults:          134
                 Voluntary context switches:         2984
